EMPIRE-II statistical model code for nuclear reaction calculations
Energy Technology Data Exchange (ETDEWEB)
Herman, M [International Atomic Energy Agency, Vienna (Austria)
2001-12-15
EMPIRE II is a nuclear reaction code, comprising various nuclear models, and designed for calculations in the broad range of energies and incident particles. A projectile can be any nucleon or Heavy Ion. The energy range starts just above the resonance region, in the case of neutron projectile, and extends up to few hundreds of MeV for Heavy Ion induced reactions. The code accounts for the major nuclear reaction mechanisms, such as optical model (SCATB), Multistep Direct (ORION + TRISTAN), NVWY Multistep Compound, and the full featured Hauser-Feshbach model. Heavy Ion fusion cross section can be calculated within the simplified coupled channels approach (CCFUS). A comprehensive library of input parameters covers nuclear masses, optical model parameters, ground state deformations, discrete levels and decay schemes, level densities, fission barriers (BARFIT), moments of inertia (MOMFIT), and {gamma}-ray strength functions. Effects of the dynamic deformation of a fast rotating nucleus can be taken into account in the calculations. The results can be converted into the ENDF-VI format using the accompanying code EMPEND. The package contains the full EXFOR library of experimental data. Relevant EXFOR entries are automatically retrieved during the calculations. Plots comparing experimental results with the calculated ones can be produced using X4TOC4 and PLOTC4 codes linked to the rest of the system through bash-shell (UNIX) scripts. The graphic user interface written in Tcl/Tk is provided. (author)
Use of nuclear reaction models in cross section calculations
International Nuclear Information System (INIS)
Grimes, S.M.
1975-03-01
The design of fusion reactors will require information about a large number of neutron cross sections in the MeV region. Because of the obvious experimental difficulties, it is probable that not all of the cross sections of interest will be measured. Current direct and pre-equilibrium models can be used to calculate non-statistical contributions to neutron cross sections from information available from charged particle reaction studies; these are added to the calculated statistical contribution. Estimates of the reliability of such calculations can be derived from comparisons with the available data. (3 tables, 12 figures) (U.S.)
Statistical Model Calculations for (n,γ Reactions
Directory of Open Access Journals (Sweden)
Beard Mary
2015-01-01
Full Text Available Hauser-Feshbach (HF cross sections are of enormous importance for a wide range of applications, from waste transmutation and nuclear technologies, to medical applications, and nuclear astrophysics. It is a well-observed result that diﬀerent nuclear input models sensitively aﬀect HF cross section calculations. Less well known however are the eﬀects on calculations originating from model-specific implementation details (such as level density parameter, matching energy, back-shift and giant dipole parameters, as well as eﬀects from non-model aspects, such as experimental data truncation and transmission function energy binning. To investigate the eﬀects or these various aspects, Maxwellian-averaged neutron capture cross sections have been calculated for approximately 340 nuclei. The relative eﬀects of these model details will be discussed.
Model calculations of excitation functions of neutron-induced reactions on Rh
International Nuclear Information System (INIS)
Strohmaier, Brigitte
1995-01-01
Cross sections of neutron-induced reactions on 103 Rh have been calculated by means of the statistical model and the coupled-channels optical model for incident-neutron energies up to 30 MeV. The incentive for this study was a new measurement of the 103 Rh(n, n') 103m Rh cross section which will - together with the present calculations -enter into a dosimetry-reaction evaluation. The validation of the model parameters relied on nuclear-structure data as far as possible. (author)
Spallation reactions: calculations
International Nuclear Information System (INIS)
Bertini, H.W.
1975-01-01
Current methods for calculating spallation reactions over various energy ranges are described and evaluated. Recent semiempirical fits to existing data will probably yield the most accurate predictions for these reactions in general. However, if the products in question have binding energies appreciably different from their isotropic neighbors and if the cross section is approximately 30 mb or larger, then the intranuclear-cascade-evaporation approach is probably better suited. (6 tables, 12 figures, 34 references) (U.S.)
Use of shell model calculations in R-matrix studies of neutron-induced reactions
International Nuclear Information System (INIS)
Knox, H.D.
1986-01-01
R-matrix analyses of neutron-induced reactions for many of the lightest p-shell nuclei are difficult due to a lack of distinct resonance structure in the reaction cross sections. Initial values for the required R-matrix parameters, E,sub(lambda) and γsub(lambdac) for states in the compound system, can be obtained from shell model calculations. In the present work, the results of recent shell model calculations for the lithium isotopes have been used in R-matrix analyses of 6 Li+n and 7 Li+n reactions for E sub(n) 7 Li and 8 Li on the 6 Li+n and 7 Li+n reaction mechanisms and cross sections are discussed. (author)
International Nuclear Information System (INIS)
Chadwick, M.B.; Young, P.G.
1994-08-01
The authors have developed the GNASH code to include photonuclear reactions for incident energies up to 140 MeV. Photoabsorption is modeled through the giant resonance at the lower energies, and the quasideuteron mechanism at the higher energies, and the angular momentum coupling of the incident photon to the target is properly accounted for. After the initial interaction, primary and multiple preequilibrium emission of fast particles can occur before compound nucleus decay from the equilibrated compound nucleus. The angular distributions from compound nucleus decay are taken as isotropic, and those from preequilibrium emission (which they obtain from a phase-space model which conserves momentum) are forward-peaked. To test the new modeling they apply the code to calculate photonuclear reactions on 208 Pb for incident energies up to 140 MeV
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.)
Statistical model calculation of fission isomer excitation functions in (n,n') and (n,γ) reactions
International Nuclear Information System (INIS)
Chatterjee, A.; Athougies, A.L.; Mehta, M.K.
1977-01-01
A statistical model developed by Britt and others (1971, 1973) to analyze isomer excitation functions in spallation type reactions like (α,2n) has been adopted in fission isomer calculations for (n,n') and (n,γ) reactions. Calculations done for 235 U(n,n')sup(238m)U and 235 U(n,γ)sup(236m)U reactions have been compared with experimental measurements. A listing of the computer program ISOMER using FORTRAN IV to calculate the isomer to prompt ratios is given. (M.G.B.)
DEFF Research Database (Denmark)
Skulason, Egill; Tripkovic, Vladimir; Björketun, Mårten
2010-01-01
charged Pt(111) slab and solvated protons in up to three water bilayers is considered and reaction energies and activation barriers are determined by using a newly developed computational scheme where the potential can be kept constant during a charge transfer reaction. We determine the rate limiting...... reaction on Pt(111) to be Tafel−Volmer for HOR and Volmer−Tafel for HER. Calculated rates agree well with experimental data. Both the H adsorption energy and the energy barrier for the Tafel reaction are then calculated for a range of metal electrodes, including Au, Ag, Cu, Pt, Pd, Ni, Ir, Rh, Co, Ru, Re......, W, Mo, and Nb, different facets, and step of surfaces. We compare the results for different facets of the Pt electrode to experimental data. Our results suggest that the most important parameter for describing the HOR or the HER activity of an electrode is its binding free energy of H. We present...
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.
Thermal-hydraulic feedback model to calculate the neutronic cross-section in PWR reactions
International Nuclear Information System (INIS)
Santiago, Daniela Maiolino Norberto
2011-01-01
In neutronic codes,it is important to have a thermal-hydraulic feedback module. This module calculates the thermal-hydraulic feedback of the fuel, that feeds the neutronic cross sections. In the neutronic co de developed at PEN / COPPE / UFRJ, the fuel temperature is obtained through an empirical model. This work presents a physical model to calculate this temperature. We used the finite volume technique of discretized the equation of temperature distribution, while calculation the moderator coefficient of heat transfer, was carried out using the ASME table, and using some of their routines to our program. The model allows one to calculate an average radial temperature per node, since the thermal-hydraulic feedback must follow the conditions imposed by the neutronic code. The results were compared with to the empirical model. Our results show that for the fuel elements near periphery, the empirical model overestimates the temperature in the fuel, as compared to our model, which may indicate that the physical model is more appropriate to calculate the thermal-hydraulic feedback temperatures. The proposed model was validated by the neutronic simulator developed in the PEN / COPPE / UFRJ for analysis of PWR reactors. (author)
International Nuclear Information System (INIS)
Avrigeanu, M.; Avrigeanu, V.
1992-02-01
A systematic study on effects of statistical model parameters and semi-classical pre-equilibrium emission models has been carried out for the (n,p) reactions on the 56 Fe and 60 Co target nuclei. The results obtained by using various assumptions within a given pre-equilibrium emission model differ among them more than the ones of different models used under similar conditions. The necessity of using realistic level density formulas is emphasized especially in connection with pre-equilibrium emission models (i.e. with the exciton state density expression), while a basic support could be found only by replacement of the Williams exciton state density formula with a realistic one. (author). 46 refs, 12 figs, 3 tabs
International Nuclear Information System (INIS)
Li, W.; Zhang, S.; Ma, Y. G.; Cai, X. Z.; Chen, J. H.; Ma, G. L.; Zhong, C.; Huang, H. Z.
2009-01-01
Dihadron azimuthal angle correlations relative to the reaction plane have been investigated in Au+Au collisions at √(s NN )=200 GeV using a multiphase transport model (AMPT). Such reaction plane azimuthal-angle-dependent correlations can shed light on the path-length effect of energy loss of high-transverse-momentum particles propagating through a hot dense medium. The correlations vary with the trigger particle azimuthal angle with respect to the reaction plane direction, φ s =φ T -Ψ EP , which is consistent with the experimental observation by the STAR Collaboration. The dihadron azimuthal angle correlation functions on the away side of the trigger particle present a distinct evolution from a single-peak to a broad, possibly double-peak structure when the trigger particle direction goes from in-plane to out-of-plane with the reaction plane. The away-side angular correlation functions are asymmetric with respect to the back-to-back direction in some regions of φ s , which could provide insight into the testing v 1 method for reconstructing the reaction plane. In addition, both the root-mean-square width (W rms ) of the away-side correlation distribution and the splitting parameter (D) between the away-side double peaks increase slightly with φ s , and the average transverse momentum of away-side-associated hadrons shows a strong φ s dependence. Our results indicate that a strong parton cascade and resultant energy loss could play an important role in the appearance of a double-peak structure in the dihadron azimuthal angular correlation function on the away side of the trigger particle.
Experimental study and nuclear model calculations of {sup 3}He-induced nuclear reactions on zinc
Energy Technology Data Exchange (ETDEWEB)
Al-Abyad, M.; Mohamed, Gehan Y. [Nuclear Research Centre, Atomic Energy Authority, Physics Department (Cyclotron Facility), Cairo (Egypt); Ditroi, F.; Takacs, S.; Tarkanyi, F. [Hungarian Academy of Sciences (ATOMKI), Institute for Nuclear Research, Debrecen (Hungary)
2017-05-15
Excitation functions of {sup 3}He-induced nuclear reactions on natural zinc were measured using the standard stacked-foil technique and high-resolution gamma-ray spectrometry. From their threshold energies up to 27 MeV, the cross-sections for {sup nat}Zn ({sup 3}He,xn) {sup 69}Ge, {sup nat}Zn({sup 3}He,xnp) {sup 66,67,68}Ga, and {sup nat}Zn({sup 3}He,x){sup 62,65}Zn reactions were measured. The nuclear model codes TALYS-1.6, EMPIRE-3.2 and ALICE-IPPE were used to describe the formation of these products. The present data were compared with the theoretical results and with the available experimental data. Integral yields for some important radioisotopes were determined. (orig.)
Directory of Open Access Journals (Sweden)
Kaplan Abdullah
2015-01-01
Full Text Available Implementation of projects of new generation nuclear power plants requires the solving of material science and technological issues in developing of reactor materials. Melts of heavy metals (Pb, Bi and Pb-Bi due to their nuclear and thermophysical properties, are the candidate coolants for fast reactors and accelerator-driven systems (ADS. In this study, α, γ, p, n and 3He induced fission cross section calculations for 209Bi target nucleus at high-energy regions for (α,f, (γ,f, (p,f, (n,f and (3He,f reactions have been investigated using different fission reaction models. Mamdouh Table, Sierk, Rotating Liquid Drop and Fission Path models of theoretical fission barriers of TALYS 1.6 code have been used for the fission cross section calculations. The calculated results have been compared with the experimental data taken from the EXFOR database. TALYS 1.6 Sierk model calculations exhibit generally good agreement with the experimental measurements for all reactions used in this study.
Zhang, Hongzhi R; Huynh, Lam K; Kungwan, Nawee; Yang, Zhiwei; Zhang, Shaowen
2007-05-17
The Utah Surrogate Mechanism was extended in order to model a stoichiometric premixed cyclohexane flame (P = 30 Torr). Generic rates were assigned to reaction classes of hydrogen abstraction, beta scission, and isomerization, and the resulting mechanism was found to be adequate in describing the combustion chemistry of cyclohexane. Satisfactory results were obtained in comparison with the experimental data of oxygen, major products and important intermediates, which include major soot precursors of C2-C5 unsaturated species. Measured concentrations of immediate products of fuel decomposition were also successfully reproduced. For example, the maximum concentrations of benzene and 1,3-butadiene, two major fuel decomposition products via competing pathways, were predicted within 10% of the measured values. Ring-opening reactions compete with those of cascading dehydrogenation for the decomposition of the conjugate cyclohexyl radical. The major ring-opening pathways produce 1-buten-4-yl radical, molecular ethylene, and 1,3-butadiene. The butadiene species is formed via beta scission after a 1-4 internal hydrogen migration of 1-hexen-6-yl radical. Cascading dehydrogenation also makes an important contribution to the fuel decomposition and provides the exclusive formation pathway of benzene. Benzene formation routes via combination of C2-C4 hydrocarbon fragments were found to be insignificant under current flame conditions, inferred by the later concentration peak of fulvene, in comparison with benzene, because the analogous species series for benzene formation via dehydrogenation was found to be precursors with regard to parent species of fulvene.
Directory of Open Access Journals (Sweden)
Wefstaedt Patrick
2009-11-01
Full Text Available Abstract Background Among other causes the long-term result of hip prostheses in dogs is determined by aseptic loosening. A prevention of prosthesis complications can be achieved by an optimization of the tribological system which finally results in improved implant duration. In this context a computerized model for the calculation of hip joint loadings during different motions would be of benefit. In a first step in the development of such an inverse dynamic multi-body simulation (MBS- model we here present the setup of a canine hind limb model applicable for the calculation of ground reaction forces. Methods The anatomical geometries of the MBS-model have been established using computer tomography- (CT- and magnetic resonance imaging- (MRI- data. The CT-data were collected from the pelvis, femora, tibiae and pads of a mixed-breed adult dog. Geometric information about 22 muscles of the pelvic extremity of 4 mixed-breed adult dogs was determined using MRI. Kinematic and kinetic data obtained by motion analysis of a clinically healthy dog during a gait cycle (1 m/s on an instrumented treadmill were used to drive the model in the multi-body simulation. Results and Discussion As a result the vertical ground reaction forces (z-direction calculated by the MBS-system show a maximum deviation of 1.75%BW for the left and 4.65%BW for the right hind limb from the treadmill measurements. The calculated peak ground reaction forces in z- and y-direction were found to be comparable to the treadmill measurements, whereas the curve characteristics of the forces in y-direction were not in complete alignment. Conclusion In conclusion, it could be demonstrated that the developed MBS-model is suitable for simulating ground reaction forces of dogs during walking. In forthcoming investigations the model will be developed further for the calculation of forces and moments acting on the hip joint during different movements, which can be of help in context with the in
Scholten, O.; Usov, A.
To describe photo- and meson-induced reactions on the nucleon, one is faced with a rather extensive coupled-channel problem Ignoring the effects of channel coupling, as one would do in describing a certain reaction at the tree level; invariably creates a large inconsistency between the different
Berraud-Pache, Romain; Garcia-Iriepa, Cristina; Navizet, Isabelle
2018-04-01
In less than half a century, the hybrid QM/MM method has become one of the most used technique to model molecules embedded in a complex environment. A well-known application of the QM/MM method is for biological systems. Nowadays, one can understand how enzymatic reactions work or compute spectroscopic properties, like the wavelength of emission. Here, we have tackled the issue of modelling chemical reactions inside proteins. We have studied a bioluminescent system, fireflies, and deciphered if a keto-enol tautomerization is possible inside the protein. The two tautomers are candidates to be the emissive molecule of the bioluminescence but no outcome has been reached. One hypothesis is to consider a possible keto-enol tautomerization to treat this issue, as it has been already observed in water. A joint approach combining extensive MD simulations as well as computation of key intermediates like TS using QM/MM calculations is presented in this publication. We also emphasize the procedure and difficulties met during this approach in order to give a guide for this kind of chemical reactions using QM/MM methods.
Berraud-Pache, Romain; Garcia-Iriepa, Cristina; Navizet, Isabelle
2018-01-01
In less than half a century, the hybrid QM/MM method has become one of the most used technique to model molecules embedded in a complex environment. A well-known application of the QM/MM method is for biological systems. Nowadays, one can understand how enzymatic reactions work or compute spectroscopic properties, like the wavelength of emission. Here, we have tackled the issue of modeling chemical reactions inside proteins. We have studied a bioluminescent system, fireflies, and deciphered if a keto-enol tautomerization is possible inside the protein. The two tautomers are candidates to be the emissive molecule of the bioluminescence but no outcome has been reached. One hypothesis is to consider a possible keto-enol tautomerization to treat this issue, as it has been already observed in water. A joint approach combining extensive MD simulations as well as computation of key intermediates like TS using QM/MM calculations is presented in this publication. We also emphasize the procedure and difficulties met during this approach in order to give a guide for this kind of chemical reactions using QM/MM methods.
Moore-Russo, Deborah A.; Cortes-Figueroa, Jose E.; Schuman, Michael J.
2006-01-01
The use of Calculator-Based Laboratory (CBL) technology, the graphing calculator, and the cooling and heating of water to model the behavior of consecutive first-order reactions is presented, where B is the reactant, I is the intermediate, and P is the product for an in-class demonstration. The activity demonstrates the spontaneous and consecutive…
Reaction cross section calculation of some alkaline earth elements
Tel, Eyyup; Kavun, Yusuf; Sarpün, Ismail Hakki
2017-09-01
Reaction cross section knowledge is crucial to application nuclear physics such as medical imaging, radiation shielding and material evaluations. Nuclear reaction codes can be used if the experimental data are unavailable or are improbably to be produced because of the experimental trouble. In this study, there action cross sections of some target alkaline earth elements have been calculated by using pre-equilibrium and equilibrium nuclear reaction models for nucleon induced reactions. While these calculations, the Hybrid Model, the Geometry Dependent Hybrid Model, the Full Exciton Model, the Cascade Exciton Model for pre-equilibrium reactions and the Weisskopf-Ewing Model for equilibrium reactions have been used. The calculated cross sections have been discussed and compared with the experimental data taken from Experimental Nuclear Reaction Data library.
Reaction cross section calculation of some alkaline earth elements
Directory of Open Access Journals (Sweden)
Tel Eyyup
2017-01-01
Full Text Available Reaction cross section knowledge is crucial to application nuclear physics such as medical imaging, radiation shielding and material evaluations. Nuclear reaction codes can be used if the experimental data are unavailable or are improbably to be produced because of the experimental trouble. In this study, there action cross sections of some target alkaline earth elements have been calculated by using pre-equilibrium and equilibrium nuclear reaction models for nucleon induced reactions. While these calculations, the Hybrid Model, the Geometry Dependent Hybrid Model, the Full Exciton Model, the Cascade Exciton Model for pre-equilibrium reactions and the Weisskopf-Ewing Model for equilibrium reactions have been used. The calculated cross sections have been discussed and compared with the experimental data taken from Experimental Nuclear Reaction Data library.
Directory of Open Access Journals (Sweden)
Jitrayut Jitonnom
2018-04-01
Full Text Available The data presented in this paper are related to the research article entitled “QM/MM modeling of the hydrolysis and transfructosylation reactions of fructosyltransferase from Aspergillus japonicas, an enzyme that produces prebiotic fructooligosaccharide” (Jitonnom et al., 2018 [1]. This paper presents the procedure and data for characterizing the whole relative energy profiles of hydrolysis and transglycosylation reactions whose elementary steps differ in chemical composition. The data also reflects the choices of the QM cluster model, the functional/basis set method and the equations in determining the reaction energetics.
International Nuclear Information System (INIS)
Suslenko, V.K.; Gajsak, I.I.
1982-01-01
Theoretical basis for the program to calcUlate the denSjties of differential criss sections of the third order (spectra) for pions produced in the reaction pp → npπ + at enerajes up to 1 GeV is presented. A variant of one pion exchange model (OPEM), im which precise account of all contributions from four polar Feynman diagrams is made is selected as a a physical model of the reaction pp → npπ + . The model apparatus is presented in correspondence with the scheme of the structure of OPEM 3 program for computer realized in Fortran language
Reaction rate calculations via transmission coefficients
International Nuclear Information System (INIS)
Feit, M.D.; Alder, B.J.
1985-01-01
The transmission coefficient of a wavepacket traversing a potential barrier can be determined by steady state calculations carried out in imaginary time instead of by real time dynamical calculations. The general argument is verified for the Eckart barrier potential by a comparison of transmission coefficients calculated from real and imaginary time solutions of the Schroedinger equation. The correspondence demonstrated here allows a formulation for the reaction rate that avoids difficulties due to both rare events and explicitly time dependent calculations. 5 refs., 2 figs
Recent developments in nuclear reaction theories and calculations
International Nuclear Information System (INIS)
Gardner, D.G.
1980-01-01
A brief review is given of some recent developments in the fields of optical model potentials; level densities; and statistical model, precompound, and direct reaction codes and calculations. Significant developments have occurred in all of these fields since the 1977 Conference on Neutron Cross Sections, which will greatly enhance the ability to calculate high-energy neutron-induced reaction cross sections in the next few years. 11 figures, 3 tables
International Nuclear Information System (INIS)
Hata, Kuniki; Hanawa, Satoshi; Kasahara, Shigeki; Muroya, Yusa; Katsumura, Yosuke
2012-09-01
Gamma-radiolysis of seawater has been simulated to estimate the concentrations of radiolysis products. Although gas products such as H 2 , O 2 and H 2 O 2 in irradiated pure water quickly attain the steady state with very low concentrations, the products in seawater monotonically increase with dose. It was found that H 2 is produced almost linearly with dose, and corresponding G-value was 4.4 x 10 -8 mol J -1 . As similar result was obtained from the calculation of 8 x 10 -4 mol dm -3 NaBr solution, the origin of the linear increase in seawater was attributable to be the reactions of Br - . According to the sensitivity analysis, three reactions, 1: Br - + ·OH → BrOH· - , 2: BrOH· - → Br - + ·OH, and 3: BrOH· - → Br· + OH - , determined the concentrations of the products. The presence of Cl - and HCO 3 - in seawater hardly affected the concentrations of the radiolysis products. Oxyanions derived from Cl - and Br - were not obtained at observable concentration. (authors)
Modeling of Reaction Calorimeter
Farzad, Reza
2014-01-01
The purpose of this project was to model the reaction calorimeter in order to calculate the heat of absorption which is the most important parameter in this work. Reaction calorimeter is an apparatus which is used in measuring the heat of absorption of CO2 as well as the total pressure in vapor phase based on vapor-liquid equilibrium state. Mixture of monoethanolamine (MEA) and water was used as a solvent to absorb the CO2.Project was divided in to three parts in order to make the programming...
International Nuclear Information System (INIS)
Nyiri, Agnes
2005-01-01
-relativistic heavy ion reactions is an important hadronic observable sensitive to the early stages of system evolution. The flow analysis involves the particles, which have already been frozen out. Therefore, to perform realistic flow computations from the Multi Module Model we need a complete freeze out description and a well identified freeze out surface. However, the freeze out module is still not ready. Although we have not yet been able to evaluate collective flow using the Multi Module Model, the method and code for the calculation of flow components has been worked out in an independent module. This module is completed and can be coupled to the previous modules when those are ready for use. In order to test the code, we have calculated directed and elliptic flow from a tilted, ellipsoidally expanding source using a simple, blast wave type of model. This model was developed directly for this aim based on Buda-Lund hydro models. Although, this oversimplified blast wave model is not suitable to reproduce the experimental data -which will be an important task in the future to check our Multi Module Model-, it has provided us with important information. We have found that the directed flow, is very sensitive to the correct identification of the reaction plane included the determination of the impact parameter vector, and can be misinterpreted by some experimental methods. We have shown that misidentification of the reaction plane may even set the directed flow to zero by construction. We have presented results of the rapidity dependence of the directed flow, v1, and elliptic flow, v2, furthermore, the transverse momentum dependence of v2. We have also investigated the dependence of the flow pattern on the initial geometry of the fireball by calculating flow components from two ellipsoidal sources with the same thermodynamical properties but different shape. The code determining the freeze out hypersurface should still be improved in order to avoid inaccuracies in the further
Calculation of the energetics of chemical reactions
Energy Technology Data Exchange (ETDEWEB)
Dunning, T.H. Jr.; Harding, L.B.; Shepard, R.L.; Harrison, R.J.
1988-01-01
To calculate the energetics of chemical reactions we must solve the electronic Schroedinger equation for the molecular conformations of importance for the reactive encounter. Substantial changes occur in the electronic structure of a molecular system as the reaction progresses from reactants through the transition state to products. To describe these changes, our approach includes the following three elements: the use of multiconfiguration self-consistent field wave functions to provide a consistent zero-order description of the electronic structure of the reactants, transition state, and products; the use of configuration interaction techniques to describe electron correlation effects needed to provide quantitative predictions of the reaction energetics; and the use of large, optimized basis sets to provide the flexibility needed to describe the variations in the electronic distributions. With this approach we are able to study reactions involving as many as 5--6 atoms with errors of just a few kcal/mol in the predicted reaction energetics. Predictions to chemical accuracy, i.e., to 1 kcal/mol or less, are not yet feasible, although continuing improvements in both the theoretical methodology and computer technology suggest that this will soon be possible, at least for reactions involving small polyatomic species. 4 figs.
Energy Technology Data Exchange (ETDEWEB)
Nyiri, Agnes
2005-07-01
-relativistic heavy ion reactions is an important hadronic observable sensitive to the early stages of system evolution. The flow analysis involves the particles, which have already been frozen out. Therefore, to perform realistic flow computations from the Multi Module Model we need a complete freeze out description and a well identified freeze out surface. However, the freeze out module is still not ready. Although we have not yet been able to evaluate collective flow using the Multi Module Model, the method and code for the calculation of flow components has been worked out in an independent module. This module is completed and can be coupled to the previous modules when those are ready for use. In order to test the code, we have calculated directed and elliptic flow from a tilted, ellipsoidally expanding source using a simple, blast wave type of model. This model was developed directly for this aim based on Buda-Lund hydro models. Although, this oversimplified blast wave model is not suitable to reproduce the experimental data--which will be an important task in the future to check our Multi Module Model--it has provided us with important information. We have found that the directed flow, is very sensitive to the correct identification of the reaction plane included the determination of the impact parameter vector, and can be misinterpreted by some experimental methods. We have shown that misidentification of the reaction plane may even set the directed flow to zero by construction. We have presented results of the rapidity dependence of the directed flow, v1, and elliptic flow, v2, furthermore, the transverse momentum dependence of v2. We have also investigated the dependence of the flow pattern on the initial geometry of the fireball by calculating flow components from two ellipsoidal sources with the same thermodynamical properties but different shape. The code determining the freeze out hypersurface should still be improved in order to avoid inaccuracies in the further
Energy Technology Data Exchange (ETDEWEB)
Nyiri, Agnes
2005-07-01
-relativistic heavy ion reactions is an important hadronic observable sensitive to the early stages of system evolution. The flow analysis involves the particles, which have already been frozen out. Therefore, to perform realistic flow computations from the Multi Module Model we need a complete freeze out description and a well identified freeze out surface. However, the freeze out module is still not ready. Although we have not yet been able to evaluate collective flow using the Multi Module Model, the method and code for the calculation of flow components has been worked out in an independent module. This module is completed and can be coupled to the previous modules when those are ready for use. In order to test the code, we have calculated directed and elliptic flow from a tilted, ellipsoidally expanding source using a simple, blast wave type of model. This model was developed directly for this aim based on Buda-Lund hydro models. Although, this oversimplified blast wave model is not suitable to reproduce the experimental data--which will be an important task in the future to check our Multi Module Model--it has provided us with important information. We have found that the directed flow, is very sensitive to the correct identification of the reaction plane included the determination of the impact parameter vector, and can be misinterpreted by some experimental methods. We have shown that misidentification of the reaction plane may even set the directed flow to zero by construction. We have presented results of the rapidity dependence of the directed flow, v1, and elliptic flow, v2, furthermore, the transverse momentum dependence of v2. We have also investigated the dependence of the flow pattern on the initial geometry of the fireball by calculating flow components from two ellipsoidal sources with the same thermodynamical properties but different shape. The code determining the freeze out hypersurface should still be improved in order to avoid inaccuracies in the further
Equilibrium fission model calculations
International Nuclear Information System (INIS)
Beckerman, M.; Blann, M.
1976-01-01
In order to aid in understanding the systematics of heavy ion fission and fission-like reactions in terms of the target-projectile system, bombarding energy and angular momentum, fission widths are calculated using an angular momentum dependent extension of the Bohr-Wheeler theory and particle emission widths using angular momentum coupling
International Nuclear Information System (INIS)
Higuchi, Yuji; Ishikawa, Takeshi; Ozawa, Nobuki; Chazeau, Laurent; Cavaillé, Jean-Yves; Kubo, Momoji
2015-01-01
Highlights: • We study the different dynamics of dissociation and recombination processes. • Hydrogen at the chain ends collides each other in the recombination process. • Dissociation and recombination processes take different pathway. - Abstract: We investigate the different dynamics of the stress-induced dissociation and recombination reactions in a model of polyethylene by a first-principles molecular dynamics simulation at the B3LYP/6-31g(d) level. The dissociation under external forces acting on the chemical reaction site at 300 K follows the same pathway as the one calculated by the static first-principles method because it has a similar activation barrier to that of the static first-principles calculation. On the other hand, in the recombination process, thermal fluctuations causes collisions between hydrogen atoms at the chain ends. Furthermore, when external forces do not directly act on the chemical reaction site, two different dissociation processes are observed. On the other hand, recombination process is not observed due to rarely contact of the radical carbon. These results indicate that dissociation and recombination dynamics are very different, showing the importance of the dynamic calculation.
Energy Technology Data Exchange (ETDEWEB)
Lanier, R.G.; Mustafa, M.G.; West, H.I. Jr.
1989-02-01
We have evaluated (p,n) and (d,2n) cross sections on /sup 79/Br and /sup 127/I, and made these cross sections available for test diagnostics. We believe that these interim cross sections are of reasonable accuracy and should be used for diagnostic interpretations until more precise measurements can be made. Our evaluation consisted of a literature search and an examination of the available experimental data. These data were supplemented by statistical model calculations using both the STAPRE and ALICE codes. We found reasonably good measured data (from threshold to the peak of the excitation function) for the (p,n) reaction on both /sup 79/Br and /sup 127/I. The literature data for the (d,2n) reaction on /sup 127/I are questionable and no data were found for the (d,2n) reaction on /sup 79/Br. We have, therefore, relied completely on calculations for the (d,2n) cross sections for both /sup 79/Br and /sup 127/I. 4 figs., 5 tabs.
International Nuclear Information System (INIS)
Rinyu, L.
2007-01-01
intensities of prompt and delayed fluorescence emitted by the primary donor of the reaction center. By use of the values of the free energy gaps, I calculated the in situ midpoint redox potential of the Q A /Q A - redox couple in the mutants and the wild type and compared these values with each other. Based on the available data of reaction center structures I gave a possible explanation to the substantial change in E m of Q A in case of mutants. The available X-ray structures of reaction center make possible to calculate the thermo- dynamic properties of the mutants with computer simulations. Using docking simulations in wild type and mutant reaction centers, I calculated the binding free energies of the quinone and semiquinone molecules to the Q A packet and estimated the midpoint redox potential of the Q A /Q A - redox couple. Additionally, by use of the free energy perturbation method, I modeled the reductions process of the primary quinone molecule in wild-type and mutant re- action centers. With the application of cardiolipin (diphosphatide-glycerol) as a model-lipid, I investigated the interaction between the reaction center protein and the lipid environment. I described how it affects to the charge-recombination process and how it influences the free energy level of the charge couple (P + Q A - ) relative to the free energy level of the excited primary donor. With the investigation of the delayed fluorescence emission of the reaction center embedded into membrane fragment (chromatophore) I gave further information about the effects of reaction center proteins and lipid membranes on the energetic properties of Q A . In addition to these studies, I characterized the complex kinetics of the decay of delayed fluorescence emitted by chromatophore and also gave a description of the new fastest kinetic component
Rodríguez-Sánchez, Jose Luis; David, Jean-Christophe; Mancusi, Davide; Boudard, Alain; Cugnon, Joseph; Leray, Sylvie
2017-11-01
The prediction of one-nucleon-removal cross sections by the Liège intranuclear-cascade model has been improved using a refined description of the matter and energy densities in the nuclear surface. Hartree-Fock-Bogoliubov calculations with the Skyrme interaction are used to obtain a more realistic description of the radial-density distributions of protons and neutrons, as well as the excitation-energy uncorrelation at the nuclear surface due to quantum effects and short-range correlations. The results are compared with experimental data covering a large range of nuclei, from carbon to uranium, and projectile kinetic energies. We find that the new approach is in good agreement with experimental data of one-nucleon-removal cross sections covering a broad range in nuclei and energies. The new ingredients also improve the description of total reaction cross sections induced by protons at low energies, the production cross sections of heaviest residues close to the projectile, and the triple-differential cross sections for one-proton removal. However, other observables such as quadruple-differential cross sections of coincident protons do not present any sizable sensitivity to the new approach. Finally, the model is also tested for light-ion-induced reactions. It is shown that the new parameters can give a reasonable description of the nucleus-nucleus total reaction cross sections at high energies.
Semiclassical Calculation of Reaction Rate Constants for Homolytical Dissociations
Cardelino, Beatriz H.
2002-01-01
There is growing interest in extending organometallic chemical vapor deposition (OMCVD) to III-V materials that exhibit large thermal decomposition at their optimum growth temperature, such as indium nitride. The group III nitrides are candidate materials for light-emitting diodes and semiconductor lasers operating into the blue and ultraviolet regions. To overcome decomposition of the deposited compound, the reaction must be conducted at high pressures, which causes problems of uniformity. Microgravity may provide the venue for maintaining conditions of laminar flow under high pressure. Since the selection of optimized parameters becomes crucial when performing experiments in microgravity, efforts are presently geared to the development of computational OMCVD models that will couple the reactor fluid dynamics with its chemical kinetics. In the present study, we developed a method to calculate reaction rate constants for the homolytic dissociation of III-V compounds for modeling OMCVD. The method is validated by comparing calculations with experimental reaction rate constants.
Large-space cluster model calculations for the 3He(3He,2p)4He and 3H(3H,2n)4He reactions
International Nuclear Information System (INIS)
Csoto, Attila; Langanke, Karlheinz
1999-01-01
The 3 He( 3 He, 2p) 4 He and 3 H( 3 H, 2n) 4 He reactions are studied in a microscopic cluster model. We search for resonances in the 3 He+ 3 He and 4 He + p + p channels using methods that treat the two- and three-body resonance asymptotics correctly. Our results show that the existence of a low-energy resonance or virtual state, which could influence the 7 Be and 8 B solar neutrino fluxes, is rather unlikely. Our calculated 3 He( 3 He, 2p) 4 He and 3 H( 3 H, 2n) 4 He cross sections are in a good general agreement with the experimental data
Lu, Shih-I.
2018-01-01
We use the discrete solvent reaction field model to evaluate the linear and second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine-1-oxyde crystal. In this approach, crystal environment is created by supercell architecture. A self-consistent procedure is used to obtain charges and polarizabilities for environmental atoms. Impact of atomic polarizabilities on the properties of interest is highlighted. This approach is shown to give the second-order nonlinear optical susceptibilities within error bar of experiment as well as the linear optical susceptibilities in the same order as experiment. Similar quality of calculations are also applied to both 4-N,N-dimethylamino-3-acetamidonitrobenzene and 2-methyl-4-nitroaniline crystals.
Recent experimental results on level densities for compound reaction calculations
International Nuclear Information System (INIS)
Voinov, A.V.
2012-01-01
There is a problem related to the choice of the level density input for Hauser-Feshbach model calculations. Modern computer codes have several options to choose from but it is not clear which of them has to be used in some particular cases. Availability of many options helps to describe existing experimental data but it creates problems when it comes to predictions. Traditionally, different level density systematics are based on experimental data from neutron resonance spacing which are available for a limited spin interval and one parity only. On the other hand reaction cross section calculations use the total level density. This can create large uncertainties when converting the neutron resonance spacing to the total level density that results in sizable uncertainties in cross section calculations. It is clear now that total level densities need to be studied experimentally in a systematic manner. Such information can be obtained only from spectra of compound nuclear reactions. The question is does level densities obtained from compound nuclear reactions keep the same regularities as level densities obtained from neutron resonances- Are they consistent- We measured level densities of 59-64 Ni isotopes from proton evaporation spectra of 6,7 Li induced reactions. Experimental data are presented. Conclusions of how level density depends on the neutron number and on the degree of proximity to the closed shell ( 56 Ni) are drawn. The level density parameters have been compared with parameters obtained from the analysis of neutron resonances and from model predictions
Nuclear structure effects on calculated fast neutron reaction cross sections
International Nuclear Information System (INIS)
Avrigeanu, V.
1992-01-01
The importance of accurate low-lying level schemes for reaction cross section calculation and need for microscopically calculated levels are proved with reference to fast neutron induced reactions in the A = 50 atomic mass range. The uses of the discrete levels both for normalization of phenomenological level density approaches and within Hauser-Feshbach calculations are discussed in this respect. (Author)
X particle effect for 6Li reaction rates calculations
International Nuclear Information System (INIS)
Kocak, G.; Balantekin, A. B.
2009-01-01
The inferred primordial 6 L i-7 L i abundances are different from standard big bang nucleosynthesis results, 6 L i is 1000 times larger and 7 L i is 3 times smaller than the big bang prediction. In big bang nucleosynthesis, negatively charged massive X particles a possible solution to explain this primordial Li abundances problem [1]. In this study, we consider only X particle effect for nuclear reactions to obtain S-factor and reaction rates for Li. All S-factors calculated within the Optical Model framework for d(α,γ)6 L i system. We showed that the enhancement effect of massive negatively charged X particle for 6 L i system reaction rate.(author)
International Nuclear Information System (INIS)
Ruy, C.; Kremer, H.
1996-01-01
The intent of the present study was to simulate quantitatively pollutant formation in premixing surface burners and to describe qualitatively the share of the premixing flame in pollut emissions from atmospheric burners. For this purpose reaction-kinetic programmes for one-dimensional premixing flames were extended by a terms describing heat discharge through gas radiation. Furthermore, the calculation range for the flame was extended far into the secondary reaction zone. Temperature, CO, and NO x profiles were measured in the secondary reaction zone of premixing burners at standard pressure. The air-fuel ratio was calculated within the practically relevant range between 0.5 and 1.5, as was load behaviour. (DG) [de
International Nuclear Information System (INIS)
Tachimori, Shoichi; Kitamura, Tatsuaki.
1996-10-01
A computer code REACT-Mod which simulates various chemical reactions in an aqueous nitric acid solution involving uranium, plutonium, neptunium, technetium etc. e.g., redox, radiolytic and disproportionation reactions of 68, was developed based on the kinetics model. The numerical solution method adopted in the code are two, a kinetics model totally based on the rate law of which differential equations are solved by the modified Porsing method, and a two-step model based on both the rate law and equilibrium law. Only the former treats 27 radiolytic reactions. The latter is beneficially used to have a quick and approximate result by economical computation. The present report aims not only to explain the concept, chemical reactions treated and characteristics of the model but also to provide details of the program for users of the REACT-Mod code. (author)
Ab Initio Calculations Of Light-Ion Reactions
International Nuclear Information System (INIS)
Navratil, P.; Quaglioni, S.; Roth, R.; Horiuchi, W.
2012-01-01
The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics. In addition to the complex nature of nuclear forces, one faces the quantum-mechanical many-nucleon problem governed by an interplay between bound and continuum states. In recent years, significant progress has been made in ab initio nuclear structure and reaction calculations based on input from QCD employing Hamiltonians constructed within chiral effective field theory. In this contribution, we present one of such promising techniques capable of describing simultaneously both bound and scattering states in light nuclei. By combining the resonating-group method (RGM) with the ab initio no-core shell model (NCSM), we complement a microscopic cluster approach with the use of realistic interactions and a microscopic and consistent description of the clusters. We discuss applications to light nuclei scattering, radiative capture and fusion reactions.
The nuclear reaction model code MEDICUS
International Nuclear Information System (INIS)
Ibishia, A.I.
2008-01-01
The new computer code MEDICUS has been used to calculate cross sections of nuclear reactions. The code, implemented in MATLAB 6.5, Mathematica 5, and Fortran 95 programming languages, can be run in graphical and command line mode. Graphical User Interface (GUI) has been built that allows the user to perform calculations and to plot results just by mouse clicking. The MS Windows XP and Red Hat Linux platforms are supported. MEDICUS is a modern nuclear reaction code that can compute charged particle-, photon-, and neutron-induced reactions in the energy range from thresholds to about 200 MeV. The calculation of the cross sections of nuclear reactions are done in the framework of the Exact Many-Body Nuclear Cluster Model (EMBNCM), Direct Nuclear Reactions, Pre-equilibrium Reactions, Optical Model, DWBA, and Exciton Model with Cluster Emission. The code can be used also for the calculation of nuclear cluster structure of nuclei. We have calculated nuclear cluster models for some nuclei such as 177 Lu, 90 Y, and 27 Al. It has been found that nucleus 27 Al can be represented through the two different nuclear cluster models: 25 Mg + d and 24 Na + 3 He. Cross sections in function of energy for the reaction 27 Al( 3 He,x) 22 Na, established as a production method of 22 Na, are calculated by the code MEDICUS. Theoretical calculations of cross sections are in good agreement with experimental results. Reaction mechanisms are taken into account. (author)
Calculation of the Reaction Cross Section for Several Actinides
International Nuclear Information System (INIS)
Hambsch, Franz-Josef; Oberstedt, Stephan; Vladuca, Gheorghita; Tudora, Anabella; Filipescu, Dan
2005-01-01
New, self-consistent, neutron-induced reaction cross-section calculations for 235,238U, 237Np, and 231,232,233Pa have been performed. The statistical model code STATIS was extended to take into account the multi-modality of the fission process. The three most dominant fission modes, the two asymmetric standard I (S1) and standard II (S2) modes, and the symmetric superlong (SL) mode have been taken into account. De-convoluted fission cross sections for these modes in 235,238U(n,f) and 237Np(n,f) based on experimental branching ratios, were calculated for the first time up to the second chance fission threshold. For 235U(n,f) and 233Pa(n,f), the calculations being made up to 50 MeV and 20 MeV incident neutron energy, respectively, higher fission chances have been considered. This implied the need for additional calculations for the neighbouring isotopes.As a side product also mass yield distributions could be calculated at energies hitherto not accessible by experiment. Experimental validation of the predictions is being envisaged
Benchmark calculations of thermal reaction rates. I - Quantal scattering theory
Chatfield, David C.; Truhlar, Donald G.; Schwenke, David W.
1991-01-01
The thermal rate coefficient for the prototype reaction H + H2 yields H2 + H with zero total angular momentum is calculated by summing, averaging, and numerically integrating state-to-state reaction probabilities calculated by time-independent quantum-mechanical scattering theory. The results are very carefully converged with respect to all numerical parameters in order to provide high-precision benchmark results for confirming the accuracy of new methods and testing their efficiency.
Progress in microscopic direct reaction modeling of nucleon induced reactions
Energy Technology Data Exchange (ETDEWEB)
Dupuis, M.; Bauge, E.; Hilaire, S.; Lechaftois, F.; Peru, S.; Pillet, N.; Robin, C. [CEA, DAM, DIF, Arpajon (France)
2015-12-15
A microscopic nuclear reaction model is applied to neutron elastic and direct inelastic scatterings, and pre-equilibrium reaction. The JLM folding model is used with nuclear structure information calculated within the quasi-particle random phase approximation implemented with the Gogny D1S interaction. The folding model for direct inelastic scattering is extended to include rearrangement corrections stemming from both isoscalar and isovector density variations occurring during a transition. The quality of the predicted (n,n), (n,n{sup '}), (n,xn) and (n,n{sup '}γ) cross sections, as well as the generality of the present microscopic approach, shows that it is a powerful tool that can help improving nuclear reactions data quality. Short- and long-term perspectives are drawn to extend the present approach to more systems, to include missing reactions mechanisms, and to consistently treat both structure and reaction problems. (orig.)
Gupta, Roop N.; Yos, Jerrold M.; Thompson, Richard A.
1989-01-01
Reaction rate coefficients and thermodynamic and transport properties are provided for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in such environments.
Hilgers, K; Sudar, S; 10.1016/j.apradiso.2004.12.010
2005-01-01
In a search for an alternative route of production of the important therapeutic radionuclide /sup 192/Ir (T/sub 1/2/=78.83 d), the excitation function of the reaction /sup 192/Os(p, n)/sup 192/Ir was investigated from its threshold up to 20MeV. Thin samples of enriched /sup 192/Os were obtained by electrodeposition on Ni, and the conventional stacked-foil technique was used for cross section measurements. The experimental data were compared with the results of theoretical calculations using the codes EMPIRE-II and ALICE-IPPE. Good agreement was found with EMPIRE-II, but slightly less with the ALICE-IPPE calculations. The theoretical thick target yield of /sup 192/Ir over the energy range E/sub p/=16 to 8MeV amounts to only 0.16MBq/ mu A.h. A comparison of the reactor and cyclotron production methods is given. In terms of yield and radionuclidic purity of /sup 192/Ir the reactor method appears to be superior; the only advantage of the cyclotron method could be the higher specific activity of the product.
APUAMA: a software tool for reaction rate calculations.
Euclides, Henrique O; P Barreto, Patricia R
2017-06-01
APUAMA is a free software designed to determine the reaction rate and thermodynamic properties of chemical species of a reagent system. With data from electronic structure calculations, the APUAMA determine the rate constant with tunneling correction, such as Wigner, Eckart and small curvature, and also, include the rovibrational level of diatomic molecules. The results are presented in the form of Arrhenius-Kooij form, for the reaction rate, and the thermodynamic properties are written down in the polynomial form. The word APUAMA means "fast" in Tupi-Guarani Brazilian language, then the code calculates the reaction rate on a simple and intuitive graphic interface, the form fast and practical. As program output, there are several ASCII files with tabulated information for rate constant, rovibrational levels, energy barriers and enthalpy of reaction, Arrhenius-Kooij coefficient, and also, the option to the User save all graphics in BMP format.
Three-dimensional TDHF calculation for reactions of unstable nuclei
Energy Technology Data Exchange (ETDEWEB)
Kim, Ka-Hae; Otsuka, Takaharu [Tokyo Univ. (Japan). Dept. of Physics; Bonche, P.
1998-07-01
The fusion is studied for reactions between a stable and an unstable nuclei with neutron skin. The reactions {sup 16,28}O+{sup 40}Ca and {sup 16}O+{sup 16,28}O are taken as examples, and the three-dimensional time-dependent Hartree-Fock method with the full Skyrme interaction is used. It is confirmed that the fusion cross section in low-energy region is sensitive to the interaction used in the calculation. (author)
International Nuclear Information System (INIS)
Sihver, L; Mancusi, D; Matthiae, D; Koi, T
2008-01-01
Radiation exposure of aircrew is more and more recognized as an occupational hazard. The ionizing environment at standard commercial aircraft flight altitudes consists mainly of secondary particles, of which the neutrons give a major contribution to the dose equivalent. Accurate estimations of neutron spectra in the atmosphere are therefore essential for correct calculations of aircrew doses. Energetic solar particle events (SPE) could also lead to significantly increased dose rates, especially at routes close to the North Pole, e.g. for flights between Europe and USA. It is also well known that the radiation environment encountered by personnel aboard low Earth orbit (LEO) spacecraft or aboard a spacecraft traveling outside the Earth's protective magnetosphere is much harsher compared with that within the atmosphere since the personnel are exposed to radiation from both galactic cosmic rays (GCR) and SPE. The relative contribution to the dose from GCR when traveling outside the Earth's magnetosphere, e.g. to the Moon or Mars, is even greater, and reliable and accurate particle and heavy ion transport codes are essential to calculate the radiation risks for both aircrew and personnel on spacecraft. We have therefore performed calculations of neutron distributions in the atmosphere, total dose equivalents, and quality factors at different depths in a water sphere in an imaginary spacecraft during solar minimum in a geosynchronous orbit. The calculations were performed with the GEANT4 Monte Carlo (MC) code using both the binary cascade (BIC) model, which is part of the standard GEANT4 package, and the JQMD model, which is used in the particle and heavy ion transport code PHITS GEANT4.
Sihver, L.; Matthiä, D.; Koi, T.; Mancusi, D.
2008-10-01
Radiation exposure of aircrew is more and more recognized as an occupational hazard. The ionizing environment at standard commercial aircraft flight altitudes consists mainly of secondary particles, of which the neutrons give a major contribution to the dose equivalent. Accurate estimations of neutron spectra in the atmosphere are therefore essential for correct calculations of aircrew doses. Energetic solar particle events (SPE) could also lead to significantly increased dose rates, especially at routes close to the North Pole, e.g. for flights between Europe and USA. It is also well known that the radiation environment encountered by personnel aboard low Earth orbit (LEO) spacecraft or aboard a spacecraft traveling outside the Earth's protective magnetosphere is much harsher compared with that within the atmosphere since the personnel are exposed to radiation from both galactic cosmic rays (GCR) and SPE. The relative contribution to the dose from GCR when traveling outside the Earth's magnetosphere, e.g. to the Moon or Mars, is even greater, and reliable and accurate particle and heavy ion transport codes are essential to calculate the radiation risks for both aircrew and personnel on spacecraft. We have therefore performed calculations of neutron distributions in the atmosphere, total dose equivalents, and quality factors at different depths in a water sphere in an imaginary spacecraft during solar minimum in a geosynchronous orbit. The calculations were performed with the GEANT4 Monte Carlo (MC) code using both the binary cascade (BIC) model, which is part of the standard GEANT4 package, and the JQMD model, which is used in the particle and heavy ion transport code PHITS GEANT4.
Gupta, Roop N.; Yos, Jerrold M.; Thompson, Richard A.; Lee, Kam-Pui
1990-01-01
Reaction rate coefficients and thermodynamic and transport properties are reviewed and supplemented for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium up to temperatures of 3000 K. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Curve fits are given for the various species properties for their efficient computation in flowfield codes. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in a high energy environment. Limitations of the approximate mixing laws are discussed for a mixture of ionized species. An electron number-density correction for the transport properties of the charged species is obtained. This correction has been generally ignored in the literature.
International Nuclear Information System (INIS)
Ulissi, Zachary W.; Medford, Andrew J.; Bligaard, Thomas; Nørskov, Jens K.
2017-01-01
Surface reaction networks involving hydrocarbons exhibit enormous complexity with thousands of species and reactions for all but the very simplest of chemistries. We present a framework for optimization under uncertainty for heterogeneous catalysis reaction networks using surrogate models that are trained on the fly. The surrogate model is constructed by teaching a Gaussian process adsorption energies based on group additivity fingerprints, combined with transition-state scaling relations and a simple classifier for determining the rate-limiting step. The surrogate model is iteratively used to predict the most important reaction step to be calculated explicitly with computationally demanding electronic structure theory. Applying these methods to the reaction of syngas on rhodium(111), we identify the most likely reaction mechanism. Lastly, propagating uncertainty throughout this process yields the likelihood that the final mechanism is complete given measurements on only a subset of the entire network and uncertainty in the underlying density functional theory calculations.
Tsyganov, D. L.
2017-11-01
A new model for calculating the rates of reactions of excitation, ionization, and atomic exchange is proposed. Diatomic molecule AB is an unstructured particle M upon the exchange of elastic-vibrational (VT) energy, i.e., a model of a shock forceful oscillator with a change in Hamiltonian (SFOH). The SFOH model is based on the quantum theory of strong perturbations. The SFOH model allows generalization in simulating the rates of the reactions of excitation, ionization, and atomic exchange in the vibrational-vibrational (VV) energy exchange of diatomic molecules, and the exchange of VV- and VT-energy of polyatomic molecules. The rate constants of the excitation of metastables A 3Σ u +, B 3Π g , W 3Δ u , B'3Σ u -, a'3Σ u -, and the ionization of a nitrogen molecules from ground state X2Σ g + upon a collision with a heavy structureless particle (a nitrogen molecule), are found as examples.
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.).
Mass formula dependence of calculated spallation reaction product distributions
International Nuclear Information System (INIS)
Nishida, Takahiko; Nakahara, Yasuaki
1990-01-01
A new version of the spallation reaction simulation code NUCLEUS was developed by incorporating Uno and Yamada's mass formula. This version was used to calculate the distribution of products from the spallation of uranium nuclei by high-energy protons. The dependence of the distributions on the mass formula was examined by comparing the results with those from the original version, which is based on Cameron's mass formula and the mass table compiled by Wapstra et al. As regards the fission component of spallation products, the new version reproduces the reaction product data obtained from thin foil experiments much better, especially on the neutron excess side. (orig.) [de
Calculation of thermodynamic equilibrium for reactions of plutonium with air
International Nuclear Information System (INIS)
Zou Lexi; Sun Ying; Luo Deli; Xue Weidong; Zhu Zhenghe; Wang Rong
2000-01-01
There are six independent component with 4 chemical elements, i.e. PuH 2.7 (s), PuN(s), Pu 2 O 3 (s), N 2 (g) and H 2 (g), therefore, the system described involves of 2 independent reactions, both ΔG degree << O. The mass balances calculated for gas and solid phases are in good agreement with those of experimental, indicating the chemical equilibrium is nearly approached. So, it is believed that the reaction ratio of plutonium hydride with air is extremely rapid. The results are meaningful to the storage of plutonium
Ptolemy: a program for heavy-ion direct-reaction calculations
International Nuclear Information System (INIS)
Macfarlane, M.H.; Pieper, S.C.
1978-04-01
Ptolemy is an IBM/360 program for the computation of nuclear elastic and direct-reaction cross sections. It carries out optical-model fits to elastic-scattering data at one or more energies and for one or more combinations of projectile and target, collective model DWBA calculations of excitation processes, and finite-range DWBA calculations of nucleon-transfer reactions. It is fast and does not require large amounts of core. The input is exceptionally flexible and easy to use. The types of calculations that Ptolemy can carry out are outlined, the formulas used are summarized, and a detailed description of its input is given
Constituent models and large transverse momentum reactions
International Nuclear Information System (INIS)
Brodsky, S.J.
1975-01-01
The discussion of constituent models and large transverse momentum reactions includes the structure of hard scattering models, dimensional counting rules for large transverse momentum reactions, dimensional counting and exclusive processes, the deuteron form factor, applications to inclusive reactions, predictions for meson and photon beams, the charge-cubed test for the e/sup +-/p → e/sup +-/γX asymmetry, the quasi-elastic peak in inclusive hadronic reactions, correlations, and the multiplicity bump at large transverse momentum. Also covered are the partition method for bound state calculations, proofs of dimensional counting, minimal neutralization and quark--quark scattering, the development of the constituent interchange model, and the A dependence of high transverse momentum reactions
Dynamical calculations of nuclear fission and heavy-ion reactions
International Nuclear Information System (INIS)
Nix, J.R.; Sierk, A.J.
1984-01-01
With the goal of determining the magnitude and mechanism of nuclear dissipation from comparisons of predictions with experimental data, we describe recent calculations in a unified macroscopic-microscopic approach to large-amplitude collective nuclear motion such as occurs in fission and heavy-ion reactions. We describe the time dependence of the distribution function in phase space of collective coordinates and momenta by a generalized Fokker-Planck equation. The nuclear potential energy of deformation is calculated as the sum of repulsive Coulomb and centrifugal energies and an attractive Yukawa-plus-exponential potential, the inertia tensor is calculated for a superposition of rigid-body rotation and incompressible, nearly irrotational flow by use of the Werner-Wheeler method, and the dissipation ensor that describes the conversion of collective energy into single-particle excitation energy is calculated for two prototype mechanisms that represent opposite extremes of large and small dissipation. We solve the generalized Hamilton equations of motion for the first moments of the distribution function to obtain the mean translational fission-fragment kinetic energy and mass of a third fragment that sometimes forms between the two end fragments, as well as dynamical thresholds, capture cross sections, and ternary events in heavy-ion reactions. 33 references
Model calculations of nuclear data for biologically-important elements
International Nuclear Information System (INIS)
Chadwick, M.B.; Blann, M.; Reffo, G.; Young, P.G.
1994-05-01
We describe calculations of neutron-induced reactions on carbon and oxygen for incident energies up to 70 MeV, the relevant clinical energy in radiation neutron therapy. Our calculations using the FKK-GNASH, GNASH, and ALICE codes are compared with experimental measurements, and their usefulness for modeling reactions on biologically-important elements is assessed
International Nuclear Information System (INIS)
Parkhust, David L.
2005-01-01
Description of program or function: PHREEQC is a computer program written in the C programming language that is designed to perform a wide variety of aqueous geochemical calculations. PHREEQC is based on an ion-association aqueous model and has capabilities for (1) speciation and saturation-index calculations, (2) reaction-path and advective-transport calculations involving specified irreversible reactions, mixing of solutions, mineral and gas equilibria, surface- complexation reactions, and ion-exchange reactions, and (3) inverse modeling, which finds sets of mineral and gas mole transfers that account for composition differences between waters, within specified compositional uncertainties. PHREEQC is derived from the Fortran program PHREEQE, but it has been completely rewritten in C with the addition of many new capabilities. New features include the capabilities to use redox couples to distribute redox elements among their valence states in speciation calculations; to model ion-exchange and surface-complexation reactions; to model reactions with a fixed-pressure, multicomponent gas phase (that is, a gas bubble); to calculate the mass of water in the aqueous phase during reaction and transport calculations; to keep track of the moles of minerals present in the solid phases and determine automatically the thermodynamically stable phase assemblage; to simulate advective transport in combination with PHREEQC's reaction-modeling capability; and to make inverse modeling calculations that allow for uncertainties in the analytical data. The user interface is improved through the use of a simplified approach to redox reactions, which includes explicit mole-balance equations for hydrogen and oxygen; the use of a revised input that is modular and completely free format; and the use of mineral names and standard chemical symbolism rather than index numbers. The use of C eliminates nearly all limitations on array sizes, including numbers of elements, aqueous species
Calculation of multigroup reaction rates for the Ghana Research ...
African Journals Online (AJOL)
The discrete ordinate spatial model, which pro-vides solution to the differential form of the transport equation by the Carlson-SN (N=4) approach was adopted to solve the Ludwig-Boltzmann multigroup neutron transport equation for this analysis. The results show that for any fissile resonance absorber, the reaction rates ...
PTOLEMY, a program for heavy-ion direction-reaction calculations
International Nuclear Information System (INIS)
Gloeckner, D.H.; Macfarlane, M.H.; Pieper, S.C.
1976-03-01
Ptolemy is an IBM/360 program for the computation of nuclear elastic and direct-reaction cross sections. It carries out both optical-model fits to elastic-scattering data at one or more energies, and DWBA calculations for nucleon-transfer reactions. Ptolemy has been specifically designed for heavy-ion calculations. It is fast and does not require large amounts of core. The input is exceptionally flexible and easy to use. This report outlines the types of calculation that Ptolemy can carry out, summarizes the formulas used, and gives a detailed description of its input
Proton transfers in the Strecker reaction revealed by DFT calculations
Directory of Open Access Journals (Sweden)
Shinichi Yamabe
2014-08-01
Full Text Available The Strecker reaction of acetaldehyde, NH3, and HCN to afford alanine was studied by DFT calculations for the first time, which involves two reaction stages. In the first reaction stage, the aminonitrile was formed. The rate-determining step is the deprotonation of the NH3+ group in MeCH(OH-NH3+ to form 1-aminoethanol, which occurs with an activation energy barrier (ΔE≠ of 9.6 kcal/mol. The stereochemistry (R or S of the aminonitrile product is determined at the NH3 addition step to the carbonyl carbon of the aldehyde. While the addition of CN− to the carbon atom of the protonated imine 7 appears to scramble the stereochemistry, the water cluster above the imine plane reinforces the CN− to attack the imine group below the plane. The enforcement hinders the scrambling. In the second stage, the aminonitrile transforms to alanine, where an amide Me-CH(NH2-C(=O-NH2 is the key intermediate. The rate-determining step is the hydrolysis of the cyano group of N(amino-protonated aminonitrile which occurs with an ΔE≠ value of 34.7 kcal/mol. In the Strecker reaction, the proton transfer along the hydrogen bonds plays a crucial role.
Large fragment production calculations in relativistic heavy-ion reactions
International Nuclear Information System (INIS)
Seixas de Oliveira, L.F.
1978-12-01
The abrasion-ablation model is briefly described and then used to calculate cross sections for production of large fragments resulting from target or projectile fragmentation in high-energy heavy-ion collisions. The number of nucleons removed from the colliding nuclei in the abrasion stage and the excitation energy of the remaining fragments (primary products) are calculated with the geometrical picture of two different models: the fireball and the firestreak models. The charge-to-mass dispersion of the primary products is calculated using either a model which assumes no correlations between proton and neutron positions inside the nucleus (hypergeometric distribution) or a model based upon the zero-point oscillations of the giant dipole resonance (NUC-GDR). Standard Weisskopf--Ewing statistical evaporation calculations are used to calculate final product distributions. Results of the pure abrasion-ablation model are compared with a variety of experimental data. The comparisons show the insufficiency of the extra-surface energy term used in the abrasion calculations. A frictional spectator interaction (FSI) is introduced which increases the average excitation energy of the primary products, and improves the results considerably in most cases. Agreements and discrepancies of the results calculated with the different theoretical assumptions and the experimental data are studied. Of particular relevance is the possibility of observing nuclear ground-state correlations.Results of the recently completed experiment of fragmentation of 213 Mev/A 40 Ar projectiles are studied and shown not to be capable of answering that question unambiguously. But predictions for the upcoming 48 Ca fragmentation experiment clearly show the possibility of observing correlation effects. 78 references
International Nuclear Information System (INIS)
Tel, E.; Aydin, E.G.; Kaplan, A.; Aydin, A.
2009-01-01
In this study, new calculations on the excitation functions of 13 C(p, n) 13 N, 14 N (p, α) 11 C, 15 N(p, n) 15 O, 16 O(p, α) 13 N, 18 O(p, n) 18 F, 62 Ni(p, n) 62 Cu, 68 Zn(p, n) 68 Ga and 72 Ge(p, n) 72 As reactions have been carried out in the 5-40 MeV incident proton energy range. In these calculations, the pre-equilibrium and equilibrium effects have been investigated. The pre-equilibrium calculations involve hybrid model, geometry dependent hybrid model, the cascade exciton model and full exciton model. Equilibrium effects were calculated according to Weisskopf-Ewing model. The calculated results have been compared with experimental data taken from literature. (author)
Model calculation of neutron reaction data for 31P in the energy range from 0.1 to 20 MeV
International Nuclear Information System (INIS)
Li Jiangting; Ge Zhigang; Sun Xiuquan
2006-01-01
The neutron data calculation of 31 P in the energy range from 0.1 to 20 MeV was carried out. The neutron optical potential parameters for 31 P in energy range from O.1 to 20 MeV were obtained, based on the fitting of the available neutron experimental data with the code APOM94. The DWUCK4 code was used to investigate the cross section for neutron direct inelastic scattering. The re-evaluated neutron data is based on the available measured data by using the UNF code. The theoretical results reproduce the experimental data well, and the results were given in ENDF/B-6 format. (authors)
Reduction of chemical reaction models
Frenklach, Michael
1991-01-01
An attempt is made to reconcile the different terminologies pertaining to reduction of chemical reaction models. The approaches considered include global modeling, response modeling, detailed reduction, chemical lumping, and statistical lumping. The advantages and drawbacks of each of these methods are pointed out.
Model calculation of neutron reaction data for {sup 31}P in the energy range from 0.1 to 20 MeV
Energy Technology Data Exchange (ETDEWEB)
Jiangting, Li [Physics Department, Northwest Univ., Xi' an (China); Zhigang, Ge [China Nuclear Data Center, China Inst. of Atomic Energy, Beijing (China); Xiuquan, Sun [Engineering and Technology Department, Shenzhen University, Shenzhen (China)
2006-07-15
The neutron data calculation of {sup 31}P in the energy range from 0.1 to 20 MeV was carried out. The neutron optical potential parameters for {sup 31}P in energy range from O.1 to 20 MeV were obtained, based on the fitting of the available neutron experimental data with the code APOM94. The DWUCK4 code was used to investigate the cross section for neutron direct inelastic scattering. The re-evaluated neutron data is based on the available measured data by using the UNF code. The theoretical results reproduce the experimental data well, and the results were given in ENDF/B-6 format. (authors)
Ab Initio Calculations Of Nuclear Reactions And Exotic Nuclei
Energy Technology Data Exchange (ETDEWEB)
Quaglioni, S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2014-05-05
Our ultimate goal is to develop a fundamental theory and efficient computational tools to describe dynamic processes between nuclei and to use such tools toward supporting several DOE milestones by: 1) performing predictive calculations of difficult-to-measure landmark reactions for nuclear astrophysics, such as those driving the neutrino signature of our sun; 2) improving our understanding of the structure of nuclei near the neutron drip line, which will be the focus of the DOE’s Facility for Rare Isotope Beams (FRIB) being constructed at Michigan State University; but also 3) helping to reveal the true nature of the nuclear force. Furthermore, these theoretical developments will support plasma diagnostic efforts at facilities dedicated to the development of terrestrial fusion energy.
Calculations of long-lived isomer production in neutron reactions
International Nuclear Information System (INIS)
Chadwick, M.B.; Young, P.G.
1992-01-01
We present theoretical calculations for the production of the long-lived isomers 93m Nb (1/2-, 16 yr), 121m Sn (11/2-, 55 yr), 166m Ho (7-, 1200 yr), 184m Re (8+, 165 d), 186m Re (8+, 2x10 5 yr), 178 Hf (16+, 31 yr), 179m Hf (25/2-, 25 d), and 192m Ir (9+, 241 yr), all of which pose potential radiation activation problems in nuclear fusion reactors if produced in 14-MeV neutron-induced reactions. We consider (n,2n), (n,n'), and (n,γ) production modes and compare our results both with experimental data (where available) and systematics. We also investigate the dependence of the isomeric cross section ratio on incident neutron energy for the isomers under consideration. The statistical Hauser-Feshbach plus preequilibrium code GNASH was used for the calculations. Where discrete state experimental information was lacking, rotational band members above the isomeric state, which can be justified theoretically but have not been experimentally resolved, were reconstructed. (author). 16 refs, 10 figs, 4 tabs
Modeling of fluctuating reaction networks
International Nuclear Information System (INIS)
Lipshtat, A.; Biham, O.
2004-01-01
Full Text:Various dynamical systems are organized as reaction networks, where the population size of one component affects the populations of all its neighbors. Such networks can be found in interstellar surface chemistry, cell biology, thin film growth and other systems. I cases where the populations of reactive species are large, the network can be modeled by rate equations which provide all reaction rates within mean field approximation. However, in small systems that are partitioned into sub-micron size, these populations strongly fluctuate. Under these conditions rate equations fail and the master equation is needed for modeling these reactions. However, the number of equations in the master equation grows exponentially with the number of reactive species, severely limiting its feasibility for complex networks. Here we present a method which dramatically reduces the number of equations, thus enabling the incorporation of the master equation in complex reaction networks. The method is examplified in the context of reaction network on dust grains. Its applicability for genetic networks will be discussed. 1. Efficient simulations of gas-grain chemistry in interstellar clouds. Azi Lipshtat and Ofer Biham, Phys. Rev. Lett. 93 (2004), 170601. 2. Modeling of negative autoregulated genetic networks in single cells. Azi Lipshtat, Hagai B. Perets, Nathalie Q. Balaban and Ofer Biham, Gene: evolutionary genomics (2004), In press
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
Hassan, H E; Coenen, H H; Morsy, M; Qaim, S M; Shubin, Yu; 10.1016/j.apradiso.2004.02.001
2004-01-01
Excitation functions of the reactions /sup nat/Se(p, x)/sup 75,76,77,82/Br, /sup 76/Se(p, xn)/sup 75,76/Br, /sup 76/Se(p, x)/sup 75/Se and /sup 77/Se(p, xn)/sup 76,77/Br were measured from their respective thresholds up to 40 MeV, with particular emphasis on data for the production of the medically important radionuclides /sup 76 /Br and /sup 77/Br. The conventional stacked-foil technique was used. The samples were prepared by a sedimentation process. Irradiations were performed using the compact cyclotron CV 28 and the injector of COSY, both at the Research Centre Julich. In order to validate the data, nuclear model calculations were performed using the code ALICE- IPPE which is based on the preequilibrium-evaporation model. Good agreement was found between the experimental and theoretical data, except in the high-energy region where the calculated data were somewhat higher. All the measured excitation curves were compared with the data available in the literature. From the experimental data the theoretical ...
Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes
Energy Technology Data Exchange (ETDEWEB)
Draayer, Jerry P. [Louisiana State Univ., Baton Rouge, LA (United States)
2014-09-28
We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).
Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes
International Nuclear Information System (INIS)
Draayer, Jerry P.
2014-01-01
We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).
Cross Sections Calculations of ( d, t) Nuclear Reactions up to 50 MeV
Tel, E.; Yiğit, M.; Tanır, G.
2013-04-01
In nuclear fusion reactions two light atomic nuclei fuse together to form a heavier nucleus. Fusion power is the power generated by nuclear fusion processes. In contrast with fission power, the fusion reaction processes does not produce radioactive nuclides. The fusion will not produce CO2 or SO2. So the fusion energy will not contribute to environmental problems such as particulate pollution and excessive CO2 in the atmosphere. Fusion powered electricity generation was initially believed to be readily achievable, as fission power had been. However, the extreme requirements for continuous reactions and plasma containment led to projections being extended by several decades. In 2010, more than 60 years after the first attempts, commercial power production is still believed to be unlikely before 2050. Although there have been significant research and development studies on the inertial and magnetic fusion reactor technology, there is still a long way to go to penetrate commercial fusion reactors to the energy market. In the fusion reactor, tritium self-sufficiency must be maintained for a commercial power plant. Therefore, for self-sustaining (D-T) fusion driver tritium breeding ratio should be greater than 1.05. Working out the systematics of ( d, t) nuclear reaction cross sections is of great importance for the definition of the excitation function character for the given reaction taking place on various nuclei at different energies. Since the experimental data of charged particle induced reactions are scarce, self-consistent calculation and analyses using nuclear theoretical models are very important. In this study, ( d, t) cross sections for target nuclei 19F, 50Cr, 54Fe, 58Ni, 75As, 89Y, 90Zr, 107Ag, 127I, 197Au and 238U have been investigated up to 50 MeV deuteron energy. The excitation functions for ( d, t) reactions have been calculated by pre-equilibrium reaction mechanism. Calculation results have been also compared with the available measurements in
No-Core Shell Model and Reactions
International Nuclear Information System (INIS)
Navratil, P; Ormand, W E; Caurier, E; Bertulani, C
2005-01-01
There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) can predict low-lying levels in p-shell nuclei. It is a challenging task to extend ab initio methods to describe nuclear reactions. In this contribution, we present a brief overview of the NCSM with examples of recent applications as well as the first steps taken toward nuclear reaction applications. In particular, we discuss cross section calculations of p+ 6 Li and 6 He+p scattering as well as a calculation of the astrophysically important 7 Be(p, γ) 8 B S-factor
Modelling Students' Visualisation of Chemical Reaction
Cheng, Maurice M. W.; Gilbert, John K.
2017-01-01
This paper proposes a model-based notion of "submicro representations of chemical reactions". Based on three structural models of matter (the simple particle model, the atomic model and the free electron model of metals), we suggest there are two major models of reaction in school chemistry curricula: (a) reactions that are simple…
International Nuclear Information System (INIS)
Ludwig, P.W.P.; Ruijterman, C.
1975-01-01
This paper will give some conclusions, drawn from the big-leakages sodium-water reaction experiments, on the calculation methods to be used in determining the sodium blow down, the water supply and the bubble pressure. The necessity of taking into account the compressibility of sodium is demonstrated. (author)
Energy Technology Data Exchange (ETDEWEB)
Ludwig, P W.P.; Ruijterman, C
1975-07-01
This paper will give some conclusions, drawn from the big-leakages sodium-water reaction experiments, on the calculation methods to be used in determining the sodium blow down, the water supply and the bubble pressure. The necessity of taking into account the compressibility of sodium is demonstrated. (author)
International Nuclear Information System (INIS)
Beck, R.; Mihailovic, M.V.; Poljsak, M.
1980-05-01
Collisions between complex nuclei are described variationally in terms of the GCM with the aim to provide an evidence that it is a manageable calculational procedure. The variational principle of Kohn and Kato is used to derive the expression for the K matrix. The space of scattering states is spanned entirely by antisymmetrized products of shell model wave functions describing separate clusters; the generator coordinate is the separation between the two shell model potentials. Scattering boundary conditions are enforced by solving an integral equation for the channel GC amplitude in each open channel separately. The main part of evaluation of collision parameters is performed by calculating double integrals of a form factor between channel GC amplitudes. A theorem about a property of the form factors is proved which allows reduction of the amount of work needed to calculate double integrals. The application of the method to the elastic 3 H to 4 He scattering has shown the feasibility of the calculation. It is shown how an analysis of calculated scattering parameters and corresponding scattering states in terms of quasibound states enables one to make a consistent comparison with experiment and to extract some knowledge of the reaction mechanism. Finally a comparative list of the calculational procedures of the GCM and RGM for reactions is made. (author)
Recommendations for DSD model calculations
International Nuclear Information System (INIS)
Cvelbar, F.
1999-01-01
The latest achievements of the DSD (direct-semidirect) capture model, such as the extension to unbound final states or to densely distributed bound states, and the introduction of the consistent DSD model are reviewed. Recommendations for the future use of the model are presented. (author)
Accurate quantum calculations of the reaction rates for H/D+ CH4
Harrevelt, R. van; Nyman, G.; Manthe, U.
2007-01-01
In previous work [T. Wu, H. J. Werner, and U. Manthe, Science 306, 2227 (2004)], accurate quantum reaction rate calculations of the rate constant for the H+CH4 -> CH3+H-2 reaction have been presented. Both the electronic structure calculations and the nuclear dynamics calculations are converged with
Linear cascade calculations of matrix due to neutron-induced nuclear reactions
International Nuclear Information System (INIS)
Avila, Ricardo E
2000-01-01
A method is developed to calculate the total number of displacements created by energetic particles resulting from neutron-induced nuclear reactions. The method is specifically conceived to calculate the damage in lithium ceramics by the 6L i(n, α)T reaction. The damage created by any particle is related to that caused by atoms from the matrix recoiling after collision with the primary particle. An integral equation for that self-damage is solved by interactions, using the magic stopping powers of Ziegler, Biersack and Littmark. A projectile-substrate dependent Kinchin-Pease model is proposed, giving and analytic approximation to the total damage as a function of the initial particle energy (au)
Microscopic calculation of friction coefficients for use in heavy-ion reaction
International Nuclear Information System (INIS)
Iwamoto, A.; Harada, K.; Yoshida, S.
1981-01-01
A microscopic calculation has been done for the friction coefficient for use in the deep-inelastic collision of heavy nuclei. We adopted the formalism of the linear response theory as a basis and used the adiabatic base of the two-center shell model. Several reaction channels with the total mass numbers of 236 and 260 systems were investigated. The friction coefficients for the radial and deforming motions including the coupling term were calculated as a function of the distance between two nuclei and deformation of the two nuclei for each channel. The general feature of the friction coefficient, its strength and form factor, was clarified in this model and comparison with the results of other models were done. It was found that our model gives a physically plausible value for the friction coefficient as a whole. (orig.)
Transition Models for Engineering Calculations
Fraser, C. J.
2007-01-01
While future theoretical and conceptual developments may promote a better understanding of the physical processes involved in the latter stages of boundary layer transition, the designers of rotodynamic machinery and other fluid dynamic devices need effective transition models now. This presentation will therefore center around the development of of some transition models which have been developed as design aids to improve the prediction codes used in the performance evaluation of gas turbine blading. All models are based on Narasimba's concentrated breakdown and spot growth.
Multiresponse modelling of the caramelisation reaction
Quintas, Mafalda; Guimarães, Carla; Baylina, João; Brandão, Teresa R. S.; Silva, Cristina L.M.
2007-01-01
Multiresponse modelling is a powerful tool for studying complex kinetics of reactions occurring in food products. This modelling technique uses information of reactants and products involved, allowing insightful kinetic parameters estimation and helping in clarifying reaction mechanisms. One example of a complex reaction that occurs in food processing is the caramelisation reaction. Caramelisation is the common name for a group of reactions observed when carbohydrates are exposed to high temp...
Large sodium water reaction calculations in a LMFBR steam generator
International Nuclear Information System (INIS)
Finck, P.; Lepareux, M.; Schwab, B.; Blanchet, Y.
1986-05-01
The French approach to the analysis of large and violent sodium water reactions is presented. The basis for choosing the Design Basis Accident is discussed. An energetical analysis of the physical phenomena involved stresses the specific needs for computing tools. The feature of these tools are then described, and a validation test is presented. Finally, industrial applications are described. 8 refs
Temperature Calculations in the Coastal Modeling System
2017-04-01
ERDC/CHL CHETN-IV-110 April 2017 Approved for public release; distribution is unlimited . Temperature Calculations in the Coastal Modeling...tide) and river discharge at model boundaries, wave radiation stress, and wind forcing over a model computational domain. Physical processes calculated...calculated in the CMS using the following meteorological parameters: solar radiation, cloud cover, air temperature, wind speed, and surface water temperature
Plummer, Niel; Parkhurst, D.L.; Fleming, G.W.; Dunkle, S.A.
1988-01-01
The program named PHRQPITZ is a computer code capable of making geochemical calculations in brines and other electrolyte solutions to high concentrations using the Pitzer virial-coefficient approach for activity-coefficient corrections. Reaction-modeling capabilities include calculation of (1) aqueous speciation and mineral-saturation index, (2) mineral solubility, (3) mixing and titration of aqueous solutions, (4) irreversible reactions and mineral water mass transfer, and (5) reaction path. The computed results for each aqueous solution include the osmotic coefficient, water activity , mineral saturation indices, mean activity coefficients, total activity coefficients, and scale-dependent values of pH, individual-ion activities and individual-ion activity coeffients , and scale-dependent values of pH, individual-ion activities and individual-ion activity coefficients. A data base of Pitzer interaction parameters is provided at 25 C for the system: Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O, and extended to include largely untested literature data for Fe(II), Mn(II), Sr, Ba, Li, and Br with provision for calculations at temperatures other than 25C. An extensive literature review of published Pitzer interaction parameters for many inorganic salts is given. Also described is an interactive input code for PHRQPITZ called PITZINPT. (USGS)
Cluster model in reaction theory
International Nuclear Information System (INIS)
Adhikari, S.K.
1979-01-01
A recent work by Rosenberg on cluster states in reaction theory is reexamined and generalized to include energies above the threshold for breakup into four composite fragments. The problem of elastic scattering between two interacting composite fragments is reduced to an equivalent two-particle problem with an effective potential to be determined by extremum principles. For energies above the threshold for breakup into three or four composite fragments effective few-particle potentials are introduced and the problem is reduced to effective three- and four-particle problems. The equivalent three-particle equation contains effective two- and three-particle potentials. The effective potential in the equivalent four-particle equation has two-, three-, and four-body connected parts and a piece which has two independent two-body connected parts. In the equivalent three-particle problem we show how to include the effect of a weak three-body potential perturbatively. In the equivalent four-body problem an approximate simple calculational scheme is given when one neglects the four-particle potential the effect of which is presumably very small
Quantum chemical and conventional TST calculations of rate constants for the OH + alkane reaction
International Nuclear Information System (INIS)
Bravo-Perez, Graciela; Alvarez-Idaboy, J. Raul; Jimenez, Annia Galano; Cruz-Torres, Armando
2005-01-01
Reactions of OH with methane, ethane, propane, i-butane, and n-butane have been modeled using ab initio (MP2) and hybrid DFT (BHandHLYP) methods, and the 6-311G(d,p) basis set. Furthermore, single-point calculations at the CCSD(T) level were carried out at the optimized geometries. The rate constants have been calculated using the conventional transition-state theory (CTST). Arrhenius equations are proposed in the temperature range of 250-650 K. Hindered Internal Rotation partition functions calculations were explicitly carried out and included in the total partition functions. These corrections showed to be relevant in the determination of the pre-exponential parameters, although not so important as in the NO 3 + alkane reactions [G. Bravo-Perez, J.R. Alvarez-Idaboy, A. Cruz-Torres, M.E. Ruiz, J. Phys. Chem. A 106 (2002) 4645]. The explicit participation of the tunnel effect has been taken into account. The calculated rate coefficients provide a very good agreement with the experimental data. The best agreement for the overall alkane + OH reactions seemed to occur when the BHandHLYP geometries and partition functions are used. For propane and i-butane, in addition to the respective secondary and tertiary H-abstraction channels, the primary one has been considered. These pathways are confirmed to be significant in spite of the large differences in activation energies between primary and secondary or primary and tertiary channels, respectively of propane and i-butane reactions and should not be disregarded
Energy Technology Data Exchange (ETDEWEB)
Santiago, Daniela Maiolino Norberto
2011-07-01
In neutronic codes,it is important to have a thermal-hydraulic feedback module. This module calculates the thermal-hydraulic feedback of the fuel, that feeds the neutronic cross sections. In the neutronic co de developed at PEN / COPPE / UFRJ, the fuel temperature is obtained through an empirical model. This work presents a physical model to calculate this temperature. We used the finite volume technique of discretized the equation of temperature distribution, while calculation the moderator coefficient of heat transfer, was carried out using the ASME table, and using some of their routines to our program. The model allows one to calculate an average radial temperature per node, since the thermal-hydraulic feedback must follow the conditions imposed by the neutronic code. The results were compared with to the empirical model. Our results show that for the fuel elements near periphery, the empirical model overestimates the temperature in the fuel, as compared to our model, which may indicate that the physical model is more appropriate to calculate the thermal-hydraulic feedback temperatures. The proposed model was validated by the neutronic simulator developed in the PEN / COPPE / UFRJ for analysis of PWR reactors. (author)
International Nuclear Information System (INIS)
Alharbi, A.A.; Azzam, A.
2012-01-01
A theoretical study of the nuclear-reaction cross sections for proton-induced reactions on 63 Cu and 65 Cu was performed in the proton energy range from threshold values up to 50 MeV. The produced nuclei were different isotopes of Zn, Cu, Ni, Co and Mn, some of which have important applications. The reaction cross-section calculations were performed using the ALICE-IPPE code, which depends on the pre-equilibrium compound nucleus model. This code is suitable for the studied energy and isotopic mass ranges. Approximately 14 excitation functions for the different reactions have been constructed from the calculated cross-section values. The excitation function curves for the proton reactions with natural copper targets have been constructed from those for enriched targets using the natural abundance of the copper isotopes. Comparisons between the calculated excitation functions with those previously experimentally measured are given whenever the experimental values were available. Some statistical parameters were introduced to control the quality of the fitting between both the experimental and the theoretical calculated cross-section values. - Highlights: ► We performed reaction cross section calculations using ALICE-IPPE code. ► We constructed 14 excitation functions for nat Cu(p,xn)Zn,Cu,Ni,Co,Mn reactions. ► The available experimental data were fitted to the performed ALICE-IPPE calculations. ► Statistical parameters were introduced to control the quality of the fitting. ► The code failed to fit the experimental data for reactions with large nucleon emissions.
A brief overview of models of nucleon-induced reactions
International Nuclear Information System (INIS)
Carlson, B.V.
2003-01-01
The basic features of low to intermediate energy nucleon-induced reactions are discussed within the contexts of the optical model, the statistical model, preequilibrium and intranuclear cascade models. The calculation of cross sections and other scattering quantities are described. (author)
Calculation for fission decay from heavy ion reactions at intermediate energies
International Nuclear Information System (INIS)
Blaich, T.; Begemann-Blaich, M.; Fowler, M.M.; Wilhelmy, J.B.; Britt, H.C.; Fields, D.J.; Hansen, L.F.; Namboodiri, M.N.; Sangster, T.C.; Fraenkel, Z.
1992-01-01
A detailed deexcitation calculation is presented for target residues resulting from intermediate-energy heavy ion reactions. The model involves an intranuclear cascade, subsequent fast nucleon emission, and final decay by statistical evaporation including fission. Results are compared to data from bombardments with Fe and Nb projectiles on targets of Ta, Au, and Th at 100 MeV/nucleon. The majority of observable features are reproduced with this simple approach, making obvious the need for involving new physical phenomena associated with multifragmentation or other collective dissipation mechanisms
International Nuclear Information System (INIS)
Young, P.G.; Chadwick, M.B.
1994-01-01
A number of modifications have been made to the reaction theory code GNASH in order the accuracy of calculations at incident particle energies up to 200 MeV. Direct reaction a level density models appropriate for higher energy calculations are now used in the code, and most importantly, improved preequilibrium models have been incorporated into the code system. The code has been used to calculate proton-induced reactions on 90 Zr and 208 Pb for the International Code and Model Intercomparison for Intermediate Energy Reactions organized by the NEA. Calculations were performed with GNASH at incident proton energies of 25, 45, 80, and 160 mev using both the exciton model and Feshbach-Kerman-Koonin theory for the preequilibrium component. The models and procedures used in the GNASH calculations with the exciton model are described here. The results are compared to experimental data and to results from the GNASH calculations with Feshbach-Kerman-Koonin preequilibrium theory
Calculation models for a nuclear reactor
International Nuclear Information System (INIS)
Tashanii, Ahmed Ali
2010-01-01
Determination of different parameters of nuclear reactors requires neutron transport calculations. Due to complicity of geometry and material composition of the reactor core, neutron calculations were performed for simplified models of the real arrangement. In frame of the present work two models were used for calculations. First, an elementary cell model was used to prepare cross section data set for a homogenized-core reactor model. The homogenized-core reactor model was then used to perform neutron transport calculation. The nuclear reactor is a tank-shaped thermal reactor. The semi-cylindrical core arrangement consists of aluminum made fuel bundles immersed in water which acts as a moderator as well as a coolant. Each fuel bundle consists of aluminum cladded fuel rods arranged in square lattices. (author)
Precipitates/Salts Model Sensitivity Calculation
International Nuclear Information System (INIS)
Mariner, P.
2001-01-01
The objective and scope of this calculation is to assist Performance Assessment Operations and the Engineered Barrier System (EBS) Department in modeling the geochemical effects of evaporation on potential seepage waters within a potential repository drift. This work is developed and documented using procedure AP-3.12Q, ''Calculations'', in support of ''Technical Work Plan For Engineered Barrier System Department Modeling and Testing FY 02 Work Activities'' (BSC 2001a). The specific objective of this calculation is to examine the sensitivity and uncertainties of the Precipitates/Salts model. The Precipitates/Salts model is documented in an Analysis/Model Report (AMR), ''In-Drift Precipitates/Salts Analysis'' (BSC 2001b). The calculation in the current document examines the effects of starting water composition, mineral suppressions, and the fugacity of carbon dioxide (CO 2 ) on the chemical evolution of water in the drift
Calculation of reaction energies and adiabatic temperatures for waste tank reactions
Energy Technology Data Exchange (ETDEWEB)
Burger, L.L.
1995-10-01
Continual concern has been expressed over potentially hazardous exothermic reactions that might occur in Hanford Site underground waste storage tanks. These tanks contain many different oxidizable compounds covering a wide range of concentrations. The chemical hazards are a function of several interrelated factors, including the amount of energy (heat) produced, how fast it is produced, and the thermal absorption and heat transfer properties of the system. The reaction path(s) will determine the amount of energy produced and kinetics will determine the rate that it is produced. The tanks also contain many inorganic compounds inert to oxidation. These compounds act as diluents and can inhibit exothermic reactions because of their heat capacity and thus, in contrast to the oxidizable compounds, provide mitigation of hazardous reactions. In this report the energy that may be released when various organic and inorganic compounds react is computed as a function of the reaction-mix composition and the temperature. The enthalpy, or integrated heat capacity, of these compounds and various reaction products is presented as a function of temperature; the enthalpy of a given mixture can then be equated to the energy release from various reactions to predict the maximum temperature which may be reached. This is estimated for several different compositions. Alternatively, the amounts of various diluents required to prevent the temperature from reaching a critical value can be estimated. Reactions taking different paths, forming different products such as N{sub 2}O in place of N{sub 2} are also considered, as are reactions where an excess of caustic is present. Oxidants other than nitrate and nitrite are considered briefly.
Calculation of reaction energies and adiabatic temperatures for waste tank reactions
International Nuclear Information System (INIS)
Burger, L.L.
1995-10-01
Continual concern has been expressed over potentially hazardous exothermic reactions that might occur in Hanford Site underground waste storage tanks. These tanks contain many different oxidizable compounds covering a wide range of concentrations. The chemical hazards are a function of several interrelated factors, including the amount of energy (heat) produced, how fast it is produced, and the thermal absorption and heat transfer properties of the system. The reaction path(s) will determine the amount of energy produced and kinetics will determine the rate that it is produced. The tanks also contain many inorganic compounds inert to oxidation. These compounds act as diluents and can inhibit exothermic reactions because of their heat capacity and thus, in contrast to the oxidizable compounds, provide mitigation of hazardous reactions. In this report the energy that may be released when various organic and inorganic compounds react is computed as a function of the reaction-mix composition and the temperature. The enthalpy, or integrated heat capacity, of these compounds and various reaction products is presented as a function of temperature; the enthalpy of a given mixture can then be equated to the energy release from various reactions to predict the maximum temperature which may be reached. This is estimated for several different compositions. Alternatively, the amounts of various diluents required to prevent the temperature from reaching a critical value can be estimated. Reactions taking different paths, forming different products such as N 2 O in place of N 2 are also considered, as are reactions where an excess of caustic is present. Oxidants other than nitrate and nitrite are considered briefly
International Nuclear Information System (INIS)
Stueck, R.
1983-01-01
By means of the stacked foil technique 67 excitation functions of p induced reactions on the target elements Ti, V, Mn, Fe, Co, and Ni were measured in the energy range between 45 and 200 MeV. For residual nuclei with 42 [de
Model cross section calculations using LAHET
International Nuclear Information System (INIS)
Prael, R.E.
1992-01-01
The current status of LAHET is discussed. The effect of a multistage preequilibrium exciton model following the INC is examined for neutron emission benchmark calculations, as is the use of a Fermi breakup model for light nuclei rather than an evaporation model. Comparisons are made also for recent fission cross section experiments, and a discussion of helium production cross sections is presented
Calculation of astrophysical S-factor and reaction rate in 12C(p, γ)13N reaction
Moghadasi, A.; Sadeghi, H.; Pourimani, R.
2018-02-01
The 12C(p, γ)13N reaction is the first process in the CNO cycle. Also it is a source of low-energy solar neutrinos in various neutrino experiments. Therefore, it is of high interest to gain data of the astrophysical S-factor in low energies. By applying Faddeev's method, we calculated wave functions for the bound state of 13N. Then the cross sections for resonance and non-resonance were calculated through using Breit-Wigner and direct capture cross section formulae, respectively. After that, we calculated the total S-factor and compared it with previous experimental data, revealing a good agreement altogether. Then, we extrapolated the S-factor in zero energy and the result was 1.32 ± 0.19 (keV.b). In the end, we calculated reaction rate and compared it with NACRE data.
Calculation of reaction energies and adiabatic temperatures for waste tank reactions
International Nuclear Information System (INIS)
Burger, L.L.
1993-03-01
Continual concern has been expressed over potentially hazardous exothermic reactions that might occur in underground Hanford waste tanks. These tanks contain many different oxidizable compounds covering a wide range of concentrations. Several may be in concentrations and quantities great enough to be considered a hazard in that they could undergo rapid and energetic chemical reactions with nitrate and nitrite salts that are present. The tanks also contain many inorganic compounds inert to oxidation. In this report the computed energy that may be released when various organic and inorganic compounds react is computed as a function of the reaction mix composition and the temperature. The enthalpy, or integrated heat capacity, of these compounds and various reaction products is presented as a function of temperature, and the enthalpy of a given mixture can then be equated to the energy release from various reactions to predict the maximum temperature that may be reached. This is estimated for several different compositions. Alternatively, the amounts of various diluents required to prevent the temperature from reaching a critical value can be estimated
KAPSIES: A program for the calculation of multi-step direct reaction cross sections
International Nuclear Information System (INIS)
Koning, A.J.; Akkermans, J.M.
1994-09-01
We present a program for the calculation of continuum cross sections, sepctra, angular distributions and analyzing powers according to various quantum-mechanical theories for statistical multi-step direct nuclear reactions. (orig.)
Hybrid reduced order modeling for assembly calculations
International Nuclear Information System (INIS)
Bang, Youngsuk; Abdel-Khalik, Hany S.; Jessee, Matthew A.; Mertyurek, Ugur
2015-01-01
Highlights: • Reducing computational cost in engineering calculations. • Reduced order modeling algorithm for multi-physics problem like assembly calculation. • Non-intrusive algorithm with random sampling. • Pattern recognition in the components with high sensitive and large variation. - Abstract: While the accuracy of assembly calculations has considerably improved due to the increase in computer power enabling more refined description of the phase space and use of more sophisticated numerical algorithms, the computational cost continues to increase which limits the full utilization of their effectiveness for routine engineering analysis. Reduced order modeling is a mathematical vehicle that scales down the dimensionality of large-scale numerical problems to enable their repeated executions on small computing environment, often available to end users. This is done by capturing the most dominant underlying relationships between the model's inputs and outputs. Previous works demonstrated the use of the reduced order modeling for a single physics code, such as a radiation transport calculation. This manuscript extends those works to coupled code systems as currently employed in assembly calculations. Numerical tests are conducted using realistic SCALE assembly models with resonance self-shielding, neutron transport, and nuclides transmutation/depletion models representing the components of the coupled code system.
Hybrid reduced order modeling for assembly calculations
Energy Technology Data Exchange (ETDEWEB)
Bang, Youngsuk, E-mail: ysbang00@fnctech.com [FNC Technology, Co. Ltd., Yongin-si (Korea, Republic of); Abdel-Khalik, Hany S., E-mail: abdelkhalik@purdue.edu [Purdue University, West Lafayette, IN (United States); Jessee, Matthew A., E-mail: jesseema@ornl.gov [Oak Ridge National Laboratory, Oak Ridge, TN (United States); Mertyurek, Ugur, E-mail: mertyurek@ornl.gov [Oak Ridge National Laboratory, Oak Ridge, TN (United States)
2015-12-15
Highlights: • Reducing computational cost in engineering calculations. • Reduced order modeling algorithm for multi-physics problem like assembly calculation. • Non-intrusive algorithm with random sampling. • Pattern recognition in the components with high sensitive and large variation. - Abstract: While the accuracy of assembly calculations has considerably improved due to the increase in computer power enabling more refined description of the phase space and use of more sophisticated numerical algorithms, the computational cost continues to increase which limits the full utilization of their effectiveness for routine engineering analysis. Reduced order modeling is a mathematical vehicle that scales down the dimensionality of large-scale numerical problems to enable their repeated executions on small computing environment, often available to end users. This is done by capturing the most dominant underlying relationships between the model's inputs and outputs. Previous works demonstrated the use of the reduced order modeling for a single physics code, such as a radiation transport calculation. This manuscript extends those works to coupled code systems as currently employed in assembly calculations. Numerical tests are conducted using realistic SCALE assembly models with resonance self-shielding, neutron transport, and nuclides transmutation/depletion models representing the components of the coupled code system.
Precompound decay models for medium energy nuclear reactions
International Nuclear Information System (INIS)
Blann, M.
1989-11-01
The formulations used for precompound decay models are presented and explained in terms of the physics of the intranuclear cascade model. Several features of spectra of medium energy (10--1000 MeV) reactions are summarized. Results of precompound plus evaporation calculations from the code ALICE are compared with a wide body of proton, alpha, and heavy ion induced reaction data to illustrate both the power and deficiencies of predicting yield of these reactions in the medium energy regime. 23 refs., 13 figs
Entity models for trigger-reaction documents
Khalid, M.A.; Marx, M.; Makkes, M.X.
2008-01-01
We define the notion of an entity model for a special kind of document popular on the web: an article followed by a list of reactions on that article, usually by many authors, usually inverse chronologically ordered. We call these documents trigger-reactions pairs. The entity model describes which
International Nuclear Information System (INIS)
Gul, K.
2001-01-01
Calculations for the excitation functions of 63 Cup, n 63 Zn, 63 Cup, 2n 62 Zn and 65 Cup, n 65 Zn reactions have been carried out in 3-30 MeV energy range using statistical and pre-equilibrium nuclear reaction models. The calculations have been compared with reported measurements and discussed
A Novel Hybrid Similarity Calculation Model
Directory of Open Access Journals (Sweden)
Xiaoping Fan
2017-01-01
Full Text Available This paper addresses the problems of similarity calculation in the traditional recommendation algorithms of nearest neighbor collaborative filtering, especially the failure in describing dynamic user preference. Proceeding from the perspective of solving the problem of user interest drift, a new hybrid similarity calculation model is proposed in this paper. This model consists of two parts, on the one hand the model uses the function fitting to describe users’ rating behaviors and their rating preferences, and on the other hand it employs the Random Forest algorithm to take user attribute features into account. Furthermore, the paper combines the two parts to build a new hybrid similarity calculation model for user recommendation. Experimental results show that, for data sets of different size, the model’s prediction precision is higher than the traditional recommendation algorithms.
The correlation schemes in calculations of the rate constants of some radiation chemical reactions
International Nuclear Information System (INIS)
Zagorets, P.A.; Shostenko, A.G.; Kim, V.
1983-01-01
The various correlation relationships of the evaluation of the rate constants of radiation chemical reactions of addition, abstraction and isomerization were considered. It was shown that neglection of the influence of solvent can result in errors in calculations of rate constants equalling two orders in magnitude. Several examples of isokinetic relationship are given. The methods of calculation of transmission coefficient of reaction addition have been discussed. (author)
Cody, Regina J.; Romani, Paul N.; Nesbitt, Fred L.; Iannone, Mark A.; Tardy, Dwight C.; Stief, Louis J.
2003-01-01
The column abundances of CH3 observed by the Infrared Space Observatory (ISO) satellite on Saturn and Neptune were lower than predicted by atmospheric photochemical models, especially for Saturn. It has been suggested that the models underestimated the loss of CH3 due to poor knowledge of the rate constant k of the CH3 + CH3 self-reaction at the low temperatures and pressures of these atmospheres. Motivated by this suggestion, we undertook a combined experimental and photochemical modeling study of the CH3 + CH3 reaction and its role in determining planetary CH3 abundances. In a discharge flow-mass spectrometer system, k was measured at T = 155 K and three pressures of He. The results in units of cu cm/molecule/s are k(0.6 Torr) = 6.82 x 10(exp -11), k(1.0 Torr) = 6.98 x 10(exp -11), and k(1.5 Torr) = 6.91 x 10(exp -11). Analytical expressions for k were derived that (1) are consistent with the present laboratory data at T = 155 K, our previous data at T = 202 K and 298 K, and those of other studies in He at T = 296-298 K and (2) have some theoretical basis to provide justification for extrapolation. The derived analytical expressions were then used in atmospheric photochemical models for both Saturn and Neptune. These model results reduced the disparity with observations of Saturn, but not with observations of Neptune. However, the disparity for Neptune is much smaller. The solution to the remaining excess CH3 prediction in the models relative to the ISO observations lies, to a large extent, elsewhere in the CH3 photochemistry or transport, not in the CH3 + CH3 rate.
Possible reaction pathways of the lincomycin molecule according to the DFT calculation method
Directory of Open Access Journals (Sweden)
Eren Bahar
2017-01-01
Full Text Available Human-used antibiotics are eliminated from the body with little or no transformation at all. Traces of eliminated antibiotics enter the receiving environment directly since they cannot be treated in prevalent wastewater treatment facilities. Thus, wastewaters containing traces of antibiotics have to be treated accordingly. Lincomycin is subsequently isolated from Streptomyces lincolnensis. Lincomycin and its derivatives are antibiotics exhibiting biological activity against Gram-positive bacteria, and are natural antibiotics in the environment as pollutants. This study aims to predict the degradation mechanism of lincomycin molecule in the gaseous phase and aqueous media. Probable reaction path of lincomycin molecule with OH radicals was analyzed. Optimized geometry was calculated via Gauss View 5. Subsequently, the lowest energy status was determined through geometric optimization via Gaussian 09 program. Aiming to determine the intermediates in photocatalytic degradation mechanism of lincomycin, geometric optimization of the molecule was realized through DFT method. Activation energy for the probable reaction path was calculated, and their most stable state from the thermodynamic perspective determined for the gaseous phase and aqueous media. Impact of water solvent was investigated using the conductor-like screening solvation model (COSMO. The predicted mechanism was confirmed by comparison with experimental results on simple structures reported in literature.
Advanced modeling of reaction cross sections for light nuclei
International Nuclear Information System (INIS)
Resler, D.A.
1991-01-01
The shell model/R-matrix technique of calculating nuclear reaction cross sections for light projectiles incident on light nuclei is discussed, particularly in the application of the technique to thermonuclear reactions. Details are presented on the computational methods for the shell model which display how easily the calculations can be performed. Results of the shell model/R-matrix technique are discussed as are some of the problems encountered in picking an appropriate nucleon-nucleon interaction for the large model spaces which must be used for current problems. The status of our work on developing an effective nucleon-nucleon interaction for use in large-basis shell model calculations is presented. This new interaction is based on a combination of global constraints and microscopic nuclear data. 23 refs., 6 figs., 2 tabs
A revised calculational model for fission
Energy Technology Data Exchange (ETDEWEB)
Atchison, F
1998-09-01
A semi-empirical parametrization has been developed to calculate the fission contribution to evaporative de-excitation of nuclei with a very wide range of charge, mass and excitation-energy and also the nuclear states of the scission products. The calculational model reproduces measured values (cross-sections, mass distributions, etc.) for a wide range of fissioning systems: Nuclei from Ta to Cf, interactions involving nucleons up to medium energy and light ions. (author)
Tel, E.; Durgu, C.; Aktı, N. N.; Okuducu, Ş.
2010-06-01
Fusion serves an inexhaustible energy for humankind. Although there have been significant research and development studies on the inertial and magnetic fusion reactor technology, there is still a long way to go to penetrate commercial fusion reactors to the energy market. Tritium self-sufficiency must be maintained for a commercial power plant. For self-sustaining (D-T) fusion driver tritium breeding ratio should be greater than 1.05. So, the working out the systematics of ( n, t) reaction cross sections is of great importance for the definition of the excitation function character for the given reaction taking place on various nuclei at different energies. In this study, ( n, t) reactions for some structural fusion materials such as 27Al, 51V, 52Cr, 55Mn, and 56Fe have been investigated. The new calculations on the excitation functions of 27Al( n, t)25Mg, 51V( n, t)49Ti, 52Cr( n, t)50V, 55Mn( n, t)53Cr and 56Fe( n, t)54Mn reactions have been carried out up to 50 MeV incident neutron energy. In these calculations, the pre-equilibrium and equilibrium effects have been investigated. The pre-equilibrium calculations involve the new evaluated the geometry dependent hybrid model, hybrid model and the cascade exciton model. Equilibrium effects are calculated according to the Weisskopf-Ewing model. Also in the present work, we have calculated ( n, t) reaction cross-sections by using new evaluated semi-empirical formulas developed by Tel et al. at 14-15 MeV energy. The calculated results are discussed and compared with the experimental data taken from the literature.
Sodium-concrete reaction model development
International Nuclear Information System (INIS)
Nguyen, D.H.; Muhlestein, L.D.; Postma, A.K.
1982-07-01
Major observations have been formulated after reviewing test results for over 100 sodium-concrete reaction tests. The observations form the basis for developing a mechanistic model to predict the transient behavior of sodium-concrete reactions. The major observations are listed. Mechanisms associated with sodium and water transport to the reaction zone are identified, and represented by appropriate mathematical expressions. The model attempts to explain large-scale, long-term (100 h) test results were sodium-concrete reactions terminated even in the presence of unreacted sodium and concrete
A Networks Approach to Modeling Enzymatic Reactions.
Imhof, P
2016-01-01
Modeling enzymatic reactions is a demanding task due to the complexity of the system, the many degrees of freedom involved and the complex, chemical, and conformational transitions associated with the reaction. Consequently, enzymatic reactions are not determined by precisely one reaction pathway. Hence, it is beneficial to obtain a comprehensive picture of possible reaction paths and competing mechanisms. By combining individually generated intermediate states and chemical transition steps a network of such pathways can be constructed. Transition networks are a discretized representation of a potential energy landscape consisting of a multitude of reaction pathways connecting the end states of the reaction. The graph structure of the network allows an easy identification of the energetically most favorable pathways as well as a number of alternative routes. © 2016 Elsevier Inc. All rights reserved.
Serpentinization reaction pathways: implications for modeling approach
Energy Technology Data Exchange (ETDEWEB)
Janecky, D.R.
1986-01-01
Experimental seawater-peridotite reaction pathways to form serpentinites at 300/sup 0/C, 500 bars, can be accurately modeled using the EQ3/6 codes in conjunction with thermodynamic and kinetic data from the literature and unpublished compilations. These models provide both confirmation of experimental interpretations and more detailed insight into hydrothermal reaction processes within the oceanic crust. The accuracy of these models depends on careful evaluation of the aqueous speciation model, use of mineral compositions that closely reproduce compositions in the experiments, and definition of realistic reactive components in terms of composition, thermodynamic data, and reaction rates.
Naumov, Sergej; von Sonntag, Clemens
2011-11-01
Free radicals are common intermediates in the chemistry of ozone in aqueous solution. Their reactions with ozone have been probed by calculating the standard Gibbs free energies of such reactions using density functional theory (Jaguar 7.6 program). O(2) reacts fast and irreversibly only with simple carbon-centered radicals. In contrast, ozone also reacts irreversibly with conjugated carbon-centered radicals such as bisallylic (hydroxycylohexadienyl) radicals, with conjugated carbon/oxygen-centered radicals such as phenoxyl radicals, and even with nitrogen- oxygen-, sulfur-, and halogen-centered radicals. In these reactions, further ozone-reactive radicals are generated. Chain reactions may destroy ozone without giving rise to products other than O(2). This may be of importance when ozonation is used in pollution control, and reactions of free radicals with ozone have to be taken into account in modeling such processes.
A modified Gaussian integration method for thermal reaction rate calculation in U- and Pu-isotopes
International Nuclear Information System (INIS)
Bosevski, T.; Fredin, B.
1966-01-01
An advanced multi-group cell calculations a lot of data information is very often necessary, and hence the data administration will be elaborate, and the spectrum calculation will be time consuming. We think it is possible to reduce the necessary data information by using an effective reaction rate integration method well suited for U- and Pu-absorptions (author)
Precipitates/Salts Model Sensitivity Calculation
Energy Technology Data Exchange (ETDEWEB)
P. Mariner
2001-12-20
The objective and scope of this calculation is to assist Performance Assessment Operations and the Engineered Barrier System (EBS) Department in modeling the geochemical effects of evaporation on potential seepage waters within a potential repository drift. This work is developed and documented using procedure AP-3.12Q, ''Calculations'', in support of ''Technical Work Plan For Engineered Barrier System Department Modeling and Testing FY 02 Work Activities'' (BSC 2001a). The specific objective of this calculation is to examine the sensitivity and uncertainties of the Precipitates/Salts model. The Precipitates/Salts model is documented in an Analysis/Model Report (AMR), ''In-Drift Precipitates/Salts Analysis'' (BSC 2001b). The calculation in the current document examines the effects of starting water composition, mineral suppressions, and the fugacity of carbon dioxide (CO{sub 2}) on the chemical evolution of water in the drift.
A Full Disturbance Model for Reaction Wheels
Le, M.P.; Ellenbroek, Marcellinus Hermannus Maria; Seiler, R; van Put, P.; Cottaar, E.J.E.
2014-01-01
Reaction wheels are rotating devices used for the attitude control of spacecraft. However, reaction wheels also generate undesired disturbances in the form of vibrations, which may have an adverse effect on the pointing accuracy and stability of spacecraft (optical) payloads. A disturbance model for
Multicomponent modelling of Portland cement hydration reactions
Ukrainczyk, N.; Koenders, E.A.B.; Van Breugel, K.
2012-01-01
The prospect of cement and concrete technologies depends on more in depth understanding of cement hydration reactions. Hydration reaction models simulate the development of the microstructures that can finally be used to estimate the cement based material properties that influence performance and
Spur Reaction Model of Positronium Formation
DEFF Research Database (Denmark)
Mogensen, O. E.
1974-01-01
A new model of positronium (Ps) formation is proposed. Positronium is assumed to be formed by a reaction between a positron and an electron in the positron spur. Ps formation must compete with electron‐ion recombination and electron or positron reactions with solvent molecules and scavenger...
EARTHWORK VOLUME CALCULATION FROM DIGITAL TERRAIN MODELS
Directory of Open Access Journals (Sweden)
JANIĆ Milorad
2015-06-01
Full Text Available Accurate calculation of cut and fill volume has an essential importance in many fields. This article shows a new method, which has no approximation, based on Digital Terrain Models. A relatively new mathematical model is developed for that purpose, which is implemented in the software solution. Both of them has been tested and verified in the praxis on several large opencast mines. This application is developed in AutoLISP programming language and works in AutoCAD environment.
Modeling of turbulent chemical reaction
Chen, J.-Y.
1995-01-01
Viewgraphs are presented on modeling turbulent reacting flows, regimes of turbulent combustion, regimes of premixed and regimes of non-premixed turbulent combustion, chemical closure models, flamelet model, conditional moment closure (CMC), NO(x) emissions from turbulent H2 jet flames, probability density function (PDF), departures from chemical equilibrium, mixing models for PDF methods, comparison of predicted and measured H2O mass fractions in turbulent nonpremixed jet flames, experimental evidence of preferential diffusion in turbulent jet flames, and computation of turbulent reacting flows.
Hybrid reduced order modeling for assembly calculations
Energy Technology Data Exchange (ETDEWEB)
Bang, Y.; Abdel-Khalik, H. S. [North Carolina State University, Raleigh, NC (United States); Jessee, M. A.; Mertyurek, U. [Oak Ridge National Laboratory, Oak Ridge, TN (United States)
2013-07-01
While the accuracy of assembly calculations has considerably improved due to the increase in computer power enabling more refined description of the phase space and use of more sophisticated numerical algorithms, the computational cost continues to increase which limits the full utilization of their effectiveness for routine engineering analysis. Reduced order modeling is a mathematical vehicle that scales down the dimensionality of large-scale numerical problems to enable their repeated executions on small computing environment, often available to end users. This is done by capturing the most dominant underlying relationships between the model's inputs and outputs. Previous works demonstrated the use of the reduced order modeling for a single physics code, such as a radiation transport calculation. This manuscript extends those works to coupled code systems as currently employed in assembly calculations. Numerical tests are conducted using realistic SCALE assembly models with resonance self-shielding, neutron transport, and nuclides transmutation/depletion models representing the components of the coupled code system. (authors)
Reaction time for trimolecular reactions in compartment-based reaction-diffusion models
Li, Fei; Chen, Minghan; Erban, Radek; Cao, Yang
2018-05-01
Trimolecular reaction models are investigated in the compartment-based (lattice-based) framework for stochastic reaction-diffusion modeling. The formulae for the first collision time and the mean reaction time are derived for the case where three molecules are present in the solution under periodic boundary conditions. For the case of reflecting boundary conditions, similar formulae are obtained using a computer-assisted approach. The accuracy of these formulae is further verified through comparison with numerical results. The presented derivation is based on the first passage time analysis of Montroll [J. Math. Phys. 10, 753 (1969)]. Montroll's results for two-dimensional lattice-based random walks are adapted and applied to compartment-based models of trimolecular reactions, which are studied in one-dimensional or pseudo one-dimensional domains.
Model and calculations for net infiltration
International Nuclear Information System (INIS)
Childs, S.W.; Long, A.
1992-01-01
In this paper a conceptual model for calculating net infiltration is developed and implemented. It incorporates the following important factors: viability of climate for the next 10,000 years, areal viability of net infiltration, and important soil/plant factors that affect the soil water budget of desert soils. Model results are expressed in terms of occurrence probabilities for time periods. In addition the variability of net infiltration is demonstrated both for change with time and differences among three soil/hydrologic units present at the site modeled
International Nuclear Information System (INIS)
Kikuchi, Shin; Ohshima, Hiroyuki; Hashimoto, Kenro
2011-01-01
Computational study of the sodium-water reaction at the gas (water) - liquid (sodium) interface has been carried out using ab initio (first-principle) method. A possible reaction channel has been identified for the stepwise OH bond dissociations of a single water molecule. The energetics including the binding energy of a water molecule to the sodium surface, the activation energies of the bond cleavages, and the reaction energies, have been evaluated, and the rate constants of the first and second OH bond-breakings have been compared. The results are used as the basis for constructing the chemical reaction model used in a multi-dimensional sodium-water reaction code, SERAPHIM, being developed by JAEA toward the safety assessment of the steam generator (SG) in a sodium-cooled fast reactor (SFR). (author)
Nonlinear control of the Salnikov model reaction
DEFF Research Database (Denmark)
Recke, Bodil; Jørgensen, Sten Bay
1999-01-01
This paper explores different nonlinear control schemes, applied to a simple model reaction. The model is the Salnikov model, consisting of two ordinary differential equations. The control strategies investigated are I/O-linearisation, Exact linearisation, exact linearisation combined with LQR...
Automated Discovery of New Chemical Reactions and Accurate Calculation of Their Rates
2015-06-02
chemistry calculations are run. The product matrices P are obtained and converted to block structure by simple linear algebra operations...in the system, i.e. 0 , =∑ ji ija Usually in elementary reactions |aij|ɛ since the change by two implies a significant chemical process, for...instance, formation or rupture of a double bond in a single elementary step. After applying the reaction matrix A, the product matrix P can then be
Cross-section calculations for neutron-induced reactions up to 50 MeV
International Nuclear Information System (INIS)
Yamamuro, Nobuhiro.
1996-01-01
In the field of accelerator development, medium-energy reaction cross-section data for structural materials of accelerator and shielding components are required, especially for radiation protection purposes. For a d + Li stripping reaction neutron source used in materials research, neutron reaction cross sections up to 50 MeV are necessary for the design study of neutron irradiation facilities. The current version of SINCROS-II is able to calculate neutron and proton-induced reaction cross sections up to ∼ 50 MeV with some modifications and extensions of the cross-section calculation code. The production of isotopes when structural materials and other materials are bombarded with neutrons or protons is calculated using a revised code in the SINCROS-II system. The parameters used in the cross-section calculations are mainly examined with proton-induced reactions because the experimental data for neutrons above 20 MeV are rare. The status of medium mass nuclide evaluations for aluminum, silicon, chromium, manganese, and copper is presented. These data are useful to estimate the radiation and transmutation of nuclei in the materials
Reactor Thermal Hydraulic Numerical Calculation And Modeling
International Nuclear Information System (INIS)
Duong Ngoc Hai; Dang The Ba
2008-01-01
In the paper the results of analysis of thermal hydraulic state models using the numerical codes such as COOLOD, EUREKA and RELAP5 for simulation of the reactor thermal hydraulic states are presented. The calculations, analyses of reactor thermal hydraulic state and safety were implemented using different codes. The received numerical results, which were compared each to other, to experiment measurement of Dalat (Vietnam) research reactor and published results, show their appropriateness and capacity for analyses of different appropriate cases. (author)
Liu, Peng; Li, Chen; Wang, Dunyou
2017-10-19
The Cl - + CH 3 I → CH 3 Cl + I - reaction in water was studied using combined multilevel quantum mechanism theories and molecular mechanics with an explicit water solvent model. The study shows a significant influence of aqueous solution on the structures of the stationary points along the reaction pathway. A detailed, atomic-level evolution of the reaction mechanism shows a concerted one-bond-broken and one-bond-formed mechanism, as well as a synchronized charge-transfer process. The potentials of mean force calculated with the CCSD(T) and DFT treatments of the solute produce a free activation barrier at 24.5 and 19.0 kcal/mol, respectively, which agrees with the experimental one at 22.0 kcal/mol. The solvent effects have also been quantitatively analyzed: in total, the solvent effects raise the activation energy by 20.2 kcal/mol, which shows a significant impact on this reaction in water.
Modeling chemical reactions for drug design.
Gasteiger, Johann
2007-01-01
Chemical reactions are involved at many stages of the drug design process. This starts with the analysis of biochemical pathways that are controlled by enzymes that might be downregulated in certain diseases. In the lead discovery and lead optimization process compounds have to be synthesized in order to test them for their biological activity. And finally, the metabolism of a drug has to be established. A better understanding of chemical reactions could strongly help in making the drug design process more efficient. We have developed methods for quantifying the concepts an organic chemist is using in rationalizing reaction mechanisms. These methods allow a comprehensive modeling of chemical reactivity and thus are applicable to a wide variety of chemical reactions, from gas phase reactions to biochemical pathways. They are empirical in nature and therefore allow the rapid processing of large sets of structures and reactions. We will show here how methods have been developed for the prediction of acidity values and of the regioselectivity in organic reactions, for designing the synthesis of organic molecules and of combinatorial libraries, and for furthering our understanding of enzyme-catalyzed reactions and of the metabolism of drugs.
Implementation of a vibrationally linked chemical reaction model for DSMC
Carlson, A. B.; Bird, Graeme A.
1994-01-01
A new procedure closely linking dissociation and exchange reactions in air to the vibrational levels of the diatomic molecules has been implemented in both one- and two-dimensional versions of Direct Simulation Monte Carlo (DSMC) programs. The previous modeling of chemical reactions with DSMC was based on the continuum reaction rates for the various possible reactions. The new method is more closely related to the actual physics of dissociation and is more appropriate to the particle nature of DSMC. Two cases are presented: the relaxation to equilibrium of undissociated air initially at 10,000 K, and the axisymmetric calculation of shuttle forebody heating during reentry at 92.35 km and 7500 m/s. Although reaction rates are not used in determining the dissociations or exchange reactions, the new method produces rates which agree astonishingly well with the published rates derived from experiment. The results for gas properties and surface properties also agree well with the results produced by earlier DSMC models, equilibrium air calculations, and experiment.
Homayoon, Zahra; Jambrina, Pablo G.; Aoiz, F. Javier; Bowman, Joel M.
2012-07-01
In a previous paper [P. G. Jambrina et al., J. Chem. Phys. 135, 034310 (2011), 10.1063/1.3611400] various calculations of the rate coefficient for the Mu + H2 → MuH + H reaction were presented and compared to experiment. The widely used standard quasiclassical trajectory (QCT) method was shown to overestimate the rate coefficients by several orders of magnitude over the temperature range 200-1000 K. This was attributed to a major failure of that method to describe the correct threshold for the reaction owing to the large difference in zero-point energies (ZPE) of the reactant H2 and product MuH (˜0.32 eV). In this Communication we show that by performing standard QCT calculations for the reverse reaction and then applying detailed balance, the resulting rate coefficient is in very good agreement with the other computational results that respect the ZPE, (as well as with the experiment) but which are more demanding computationally.
Modeling of uncertainties in biochemical reactions.
Mišković, Ljubiša; Hatzimanikatis, Vassily
2011-02-01
Mathematical modeling is an indispensable tool for research and development in biotechnology and bioengineering. The formulation of kinetic models of biochemical networks depends on knowledge of the kinetic properties of the enzymes of the individual reactions. However, kinetic data acquired from experimental observations bring along uncertainties due to various experimental conditions and measurement methods. In this contribution, we propose a novel way to model the uncertainty in the enzyme kinetics and to predict quantitatively the responses of metabolic reactions to the changes in enzyme activities under uncertainty. The proposed methodology accounts explicitly for mechanistic properties of enzymes and physico-chemical and thermodynamic constraints, and is based on formalism from systems theory and metabolic control analysis. We achieve this by observing that kinetic responses of metabolic reactions depend: (i) on the distribution of the enzymes among their free form and all reactive states; (ii) on the equilibrium displacements of the overall reaction and that of the individual enzymatic steps; and (iii) on the net fluxes through the enzyme. Relying on this observation, we develop a novel, efficient Monte Carlo sampling procedure to generate all states within a metabolic reaction that satisfy imposed constrains. Thus, we derive the statistics of the expected responses of the metabolic reactions to changes in enzyme levels and activities, in the levels of metabolites, and in the values of the kinetic parameters. We present aspects of the proposed framework through an example of the fundamental three-step reversible enzymatic reaction mechanism. We demonstrate that the equilibrium displacements of the individual enzymatic steps have an important influence on kinetic responses of the enzyme. Furthermore, we derive the conditions that must be satisfied by a reversible three-step enzymatic reaction operating far away from the equilibrium in order to respond to
Investigation of a Monte Carlo model for chemical reactions
International Nuclear Information System (INIS)
Hamm, R.N.; Turner, J.E.; Stabin, M.G.
1998-01-01
Monte Carlo computer simulations are in use at a number of laboratories for calculating time-dependent yields, which can be compared with experiments in the radiolysis of water. We report here on calculations to investigate the validity and consistency of the procedures used for simulating chemical reactions in our code, RADLYS. Model calculations were performed of the rate constants themselves. The rates thus determined showed an expected rapid decline over the first few hundred ps and a very gradual decline thereafter out to the termination of the calculations at 4.5 ns. Results are reported for different initial concentrations and numbers of reactive species. Generally, the calculated rate constants are smallest when the initial concentrations of the reactants are largest. It is found that inhomogeneities that quickly develop in the initial random spatial distribution of reactants persist in time as a result of subsequent chemical reactions, and thus conditions may poorly approximate those assumed from diffusion theory. We also investigated the reaction of a single species of one type placed among a large number of randomly distributed species of another type with which it could react. The distribution of survival times of the single species was calculated by using three different combinations of the diffusion constants for the two species, as is sometimes discussed in diffusion theory. The three methods gave virtually identical results. (orig.)
Matrix model calculations beyond the spherical limit
International Nuclear Information System (INIS)
Ambjoern, J.; Chekhov, L.; Kristjansen, C.F.; Makeenko, Yu.
1993-01-01
We propose an improved iterative scheme for calculating higher genus contributions to the multi-loop (or multi-point) correlators and the partition function of the hermitian one matrix model. We present explicit results up to genus two. We develop a version which gives directly the result in the double scaling limit and present explicit results up to genus four. Using the latter version we prove that the hermitian and the complex matrix model are equivalent in the double scaling limit and that in this limit they are both equivalent to the Kontsevich model. We discuss how our results away from the double scaling limit are related to the structure of moduli space. (orig.)
The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations
DEFF Research Database (Denmark)
Tripkovic, Vladimir; Skulason, Egill; Siahrostami, Samira
2010-01-01
We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations We find that at low overpotentials the surface is covered with a half dissociated water layer We estimate the barrier for proton transfer to this surface and the barrier...
The transition equation of the state intensities for exciton model and the calculation program
International Nuclear Information System (INIS)
Yu Xian; Zheng Jiwen; Liu Guoxing; Chen Keliang
1995-01-01
An equation set of the exciton model is given and calculation program is developed. The process of approaching to equilibrium state has been investigated with the program for 12 C + 64 Ni reaction at energy 72 MeV
Investigation and Modelling of Diesel Hydrotreating Reactions
DEFF Research Database (Denmark)
Boesen, Rasmus Risum
on a commercial CoMo catalyst, and a simple kinetic model is presented. Hydrogenation of fused aromatic rings are known to be fast, and it is possible, that the reaction rates are limited by either internal or external mass transfer. An experiment conducted at industrial temperatures and pressure, using...... naphthalene as a model compound, have shown, that intra-particle diffusion resistance are likely to limit the reaction rate. In order to produce ULSD it is necessary to remove sulfur from some of the most refrac- tive sulfur compounds, such as sterically hindered dibenzothiophenes. Basic nitrogen com- pounds...... are known to inhibit certain hydrotreating reactions. Experimental results are pre- sented, showing the effect of 3 different nitrogen compounds, acridine, 1,4-dimethylcarabazole and 3-methylindole, on the hydrodesulfurization of a real feed and of a model compound, 4,6-dimethyldibenzothiophene. It is shown...
Development of Dynamic Environmental Effect Calculation Model
International Nuclear Information System (INIS)
Jeong, Chang Joon; Ko, Won Il
2010-01-01
The short-term, long-term decay heat, and radioactivity are considered as main environmental parameters of SF and HLA. In this study, the dynamic calculation models for radioactivity, short-term decay heat, and long-term heat load of the SF are developed and incorporated into the Doneness code. The spent fuel accumulation has become a major issue for sustainable operation of nuclear power plants. If a once-through fuel cycle is selected, the SF will be disposed into the repository. Otherwise, in case of fast reactor or reuse cycle, the SF will be reprocessed and the high level waste will be disposed
Cost Calculation Model for Logistics Service Providers
Directory of Open Access Journals (Sweden)
Zoltán Bokor
2012-11-01
Full Text Available The exact calculation of logistics costs has become a real challenge in logistics and supply chain management. It is essential to gain reliable and accurate costing information to attain efficient resource allocation within the logistics service provider companies. Traditional costing approaches, however, may not be sufficient to reach this aim in case of complex and heterogeneous logistics service structures. So this paper intends to explore the ways of improving the cost calculation regimes of logistics service providers and show how to adopt the multi-level full cost allocation technique in logistics practice. After determining the methodological framework, a sample cost calculation scheme is developed and tested by using estimated input data. Based on the theoretical findings and the experiences of the pilot project it can be concluded that the improved costing model contributes to making logistics costing more accurate and transparent. Moreover, the relations between costs and performances also become more visible, which enhances the effectiveness of logistics planning and controlling significantly
International Nuclear Information System (INIS)
Dimitrova, S.S.; Gaidarov, M.K.; Antonov, A.N.; Stoitsov, M.V.; Hodgson, P.E; Lukyanov, V.K.; Zemlyanaya, E.V.; Krumova, G.Z.
1997-01-01
Overlap functions and spectroscopic factors extracted from a model one-body density matrix (OBDM) accounting for short-range nucleon-nucleon correlations are used to calculate differential cross sections of (p, d) reactions and the momentum distributions of transitions to single-particle states in 16 O and 40 Ca. A comparison between the experimental (p, d) and (e, e'p) data, their DWBA and CDWIA analyses and the OBDM calculations is made. Our theoretical predictions for the spectroscopic factors are compared with the empirically extracted ones. It is shown that the overlap functions obtained within the Jastrow correlation method are applicable to the description of the quantities considered. (author)
DCHAIN: A user-friendly computer program for radioactive decay and reaction chain calculations
International Nuclear Information System (INIS)
East, L.V.
1994-05-01
A computer program for calculating the time-dependent daughter populations in radioactive decay and nuclear reaction chains is described. Chain members can have non-zero initial populations and be produced from the preceding chain member as the result of radioactive decay, a nuclear reaction, or both. As presently implemented, chains can contain up to 15 members. Program input can be supplied interactively or read from ASCII data files. Time units for half-lives, etc. can be specified during data entry. Input values are verified and can be modified if necessary, before used in calculations. Output results can be saved in ASCII files in a format suitable for including in reports or other documents. The calculational method, described in some detail, utilizes a generalized form of the Bateman equations. The program is written in the C language in conformance with current ANSI standards and can be used on multiple hardware platforms
Modelling of Control Bars in Calculations of Boiling Water Reactors
International Nuclear Information System (INIS)
Khlaifi, A.; Buiron, L.
2004-01-01
The core of a nuclear reactor is generally composed of a neat assemblies of fissile material from where neutrons were descended. In general, the energy of fission is extracted by a fluid serving to cool clusters. A reflector is arranged around the assemblies to reduce escaping of neutrons. This is made outside the reactor core. Different mechanisms of reactivity are generally necessary to control the chain reaction. Manoeuvring of Boiling Water Reactor takes place by controlling insertion of absorbent rods to various places of the core. If no blocked assembly calculations are known and mastered, blocked assembly neutronic calculation are delicate and often treated by case to case in present studies [1]. Answering the question how to model crossbar for the control of a boiling water reactor ? requires the choice of a representation level for every chain of variables, the physical model, and its representing equations, etc. The aim of this study is to select the best applicable parameter serving to calculate blocked assembly of a Boiling Water Reactor. This will be made through a range of representative configurations of these reactors and used absorbing environment, in order to illustrate strategies of modelling in the case of an industrial calculation. (authors)
Effective hamiltonian calculations using incomplete model spaces
International Nuclear Information System (INIS)
Koch, S.; Mukherjee, D.
1987-01-01
It appears that the danger of encountering ''intruder states'' is substantially reduced if an effective hamiltonian formalism is developed for incomplete model spaces (IMS). In a Fock-space approach, the proof a ''connected diagram theorem'' is fairly straightforward with exponential-type of ansatze for the wave-operator W, provided the normalization chosen for W is separable. Operationally, one just needs a suitable categorization of the Fock-space operators into ''diagonal'' and ''non-diagonal'' parts that is generalization of the corresponding procedure for the complete model space. The formalism is applied to prototypical 2-electron systems. The calculations have been performed on the Cyber 205 super-computer. The authors paid special attention to an efficient vectorization for the construction and solution of the resulting coupled non-linear equations
Model for fission-product calculations
International Nuclear Information System (INIS)
Smith, A.B.
1984-01-01
Many fission-product cross sections remain unmeasurable thus considerable reliance must be placed upon calculational interpolation and extrapolation from the few available measured cross sections. The vehicle, particularly for the lighter fission products, is the conventional optical-statistical model. The applied goals generally are: capture cross sections to 7 to 10% accuracies and inelastic-scattering cross sections to 25 to 50%. Comparisons of recent evaluations and experimental results indicate that these goals too often are far from being met, particularly in the area of inelastic scattering, and some of the evaluated fission-product cross sections are simply physically unreasonable. It is difficult to avoid the conclusion that the models employed in many of the evaluations are inappropriate and/or inappropriately used. In order to alleviate the above unfortunate situations, a regional optical-statistical (OM) model was sought with the goal of quantitative prediction of the cross sections of the lighter-mass (Z = 30-51) fission products. The first step toward that goal was the establishment of a reliable experimental data base consisting of energy-averaged neutron total and differential-scattering cross sections. The second step was the deduction of a regional model from the experimental data. It was assumed that a spherical OM is appropriate: a reasonable and practical assumption. The resulting OM then was verified against the measured data base. Finally, the physical character of the regional model is examined
Improvement and test calculation on basic code or sodium-water reaction jet
Energy Technology Data Exchange (ETDEWEB)
Saito, Yoshinori; Itooka, Satoshi [Advanced Reactor Engineering Center, Hitachi Works, Hitachi Ltd., Hitachi, Ibaraki (Japan); Okabe, Ayao; Fujimata, Kazuhiro; Sakurai, Tomoo [Consulting Engineering Dept., Hitachi Engineering Co., Ltd., Hitachi, Ibaraki (Japan)
1999-03-01
In selecting the reasonable DBL (design basis water leak rate) on steam generator (SG), it is necessary to improve analytical method for estimating the sodium temperature on failure propagation due to overheating. Improvement on the basic code for sodium-water reaction (SWR) jet was performed for an actual scale SG. The improvement points of the code are as follows; (1) introduction of advanced model such as heat transfer between the jet and structure (tube array), cooling effect of the structure, heat transfer between analytic cells, and (2) model improvement for heat transfer between two-phase flow and porous-media. The test calculation using the improved code (LEAP-JET ver.1.30) were carried out with conditions of the SWAT-3{center_dot}Run-19 test and an actual scale SG. It is confirmed that the SWR jet behavior on the results is reasonable and Influence to analysis result of a model. Code integration with the blow down analytic code (LEAP-BLOW) was also studied. It is suitable that LEAP-JET was improved as one of the LEAP-BLOW's models, and it was integrated into this. In addition to above, the improvement for setting of boundary condition and the development of the interface program to transfer the analytical results of LEAP-BLOW have been performed in order to consider the cooling effect of coolant in the tube simply. However, verification of the code by new SWAT-1 and SWAT-3 test data planned in future is necessary because LEAP-JET is under development. And furthermore advancement needs to be planned. (author)
Improvement and test calculation on basic code or sodium-water reaction jet
International Nuclear Information System (INIS)
Saito, Yoshinori; Itooka, Satoshi; Okabe, Ayao; Fujimata, Kazuhiro; Sakurai, Tomoo
1999-03-01
In selecting the reasonable DBL (design basis water leak rate) on steam generator (SG), it is necessary to improve analytical method for estimating the sodium temperature on failure propagation due to overheating. Improvement on the basic code for sodium-water reaction (SWR) jet was performed for an actual scale SG. The improvement points of the code are as follows; (1) introduction of advanced model such as heat transfer between the jet and structure (tube array), cooling effect of the structure, heat transfer between analytic cells, and (2) model improvement for heat transfer between two-phase flow and porous-media. The test calculation using the improved code (LEAP-JET ver.1.30) were carried out with conditions of the SWAT-3·Run-19 test and an actual scale SG. It is confirmed that the SWR jet behavior on the results is reasonable and Influence to analysis result of a model. Code integration with the blow down analytic code (LEAP-BLOW) was also studied. It is suitable that LEAP-JET was improved as one of the LEAP-BLOW's models, and it was integrated into this. In addition to above, the improvement for setting of boundary condition and the development of the interface program to transfer the analytical results of LEAP-BLOW have been performed in order to consider the cooling effect of coolant in the tube simply. However, verification of the code by new SWAT-1 and SWAT-3 test data planned in future is necessary because LEAP-JET is under development. And furthermore advancement needs to be planned. (author)
Mathematical model of kinetostatithic calculation of flat lever mechanisms
Directory of Open Access Journals (Sweden)
A. S. Sidorenko
2016-01-01
Full Text Available Currently widely used graphical-analytical methods of analysis largely obsolete, replaced by various analytical methods using computer technology. Therefore, of particular interest is the development of a mathematical model kinetostatical calculation mechanisms in the form of library procedures of calculation for all powered two groups Assyrians (GA and primary level. Before resorting to the appropriate procedure that computes all the forces in the kinematic pairs, you need to compute inertial forces, moments of forces of inertia and all external forces and moments acting on this GA. To this end shows the design diagram of the power analysis for each species GA of the second class, as well as the initial link. Finding reactions in the internal and external kinematic pairs based on equilibrium conditions with the account of forces of inertia and moments of inertia forces (Dalembert principle. Thus obtained equations of kinetostatical for their versatility have been solved by the Cramer rule. Thus, for each GA of the second class were found all 6 unknowns: the forces in the kinematic pairs, the directions of these forces as well as forces the shoulders. If we study kinetostatic mechanism with parallel consolidation of two GA in the initial link, in this case, power is the geometric sum of the forces acting on the primary link from the discarded GA. Thus, the obtained mathematical model kinetostatical calculation mechanisms in the form of libraries of mathematical procedures for determining reactions of all GA of the second class. The mathematical model kinetostatical calculation makes it relatively simple to implement its software implementation.
Directory of Open Access Journals (Sweden)
Veli ÇAPALI
2016-05-01
Full Text Available BeO is one of the most common moderator material for neutron moderation; due to its high density, neutron capture cross section and physical-chemical properties that provides usage at elevated temperatures. As it’s known, for various applications in the field of reactor design and neutron capture, reaction cross–section data are required. The cross–sections of (n,α, (n,2n, (n,t, (n,EL and (n,TOT reactions for 9Be and 16O nuclei have been calculated by using TALYS 1.6 Two Component Exciton model and EMPIRE 3.2 Exciton model in this study. Hadronic interactions of low energetic neutrons and generated isotopes–particles have been investigated for a situation in which BeO was used as a neutron moderator by using GEANT4, which is a powerful simulation software. In addition, energy deposition along BeO material has been obtained. Results from performed calculations were compared with the experimental nuclear reaction data exist in EXFOR.
International Nuclear Information System (INIS)
Li, Xifeng; Cai, Zhongli; Katsumura, Yosuke
2000-01-01
The interaction of caffeic acid with e aq - , (CH 3 ) 2 (OH) CCH 2 · , CO 2 ·- , H · , ·OH and N 3 · radicals were studied by γ-, pulse radiolysis and molecular orbital calculation. UV-visible spectra of electron/·OH adducts, semi-quinone radicals of caffeic ions, and the stable products from the reactions were derived. The rate constants were determined. The attacked sites and the most favorable structures of the transient radicals were predicted. Reaction mechanisms were proposed. (author)
Reaction matrix calculation of 4He including Δ degrees of freedom
International Nuclear Information System (INIS)
Wakamatsu, Masashi.
1979-06-01
The effects of the Δ(3-3 resonance) components on the binding energy of 4 He are studied within the framework of the reaction matrix theory. In this approach, the Δ configurations in 4 He are introduced in terms of the NΔ transition potential by solving the reaction matrix equation and thus it goes beyond perturbation theory with the NΔ transition potential. Not only the two-body cluster energy but also the three-body cluster energy containing Δ configurations are calculated. (author)
Numerical Simulation of Hydrogen Combustion: Global Reaction Model and Validation
Energy Technology Data Exchange (ETDEWEB)
Zhang, Yun [School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an (China); Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY (United States); Liu, Yinhe, E-mail: yinheliu@mail.xjtu.edu.cn [School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an (China)
2017-11-20
Due to the complexity of modeling the combustion process in nuclear power plants, the global mechanisms are preferred for numerical simulation. To quickly perform the highly resolved simulations with limited processing resources of large-scale hydrogen combustion, a method based on thermal theory was developed to obtain kinetic parameters of global reaction mechanism of hydrogen–air combustion in a wide range. The calculated kinetic parameters at lower hydrogen concentration (C{sub hydrogen} < 20%) were validated against the results obtained from experimental measurements in a container and combustion test facility. In addition, the numerical data by the global mechanism (C{sub hydrogen} > 20%) were compared with the results by detailed mechanism. Good agreement between the model prediction and the experimental data was achieved, and the comparison between simulation results by the detailed mechanism and the global reaction mechanism show that the present calculated global mechanism has excellent predictable capabilities for a wide range of hydrogen–air mixtures.
Numerical Simulation of Hydrogen Combustion: Global Reaction Model and Validation
International Nuclear Information System (INIS)
Zhang, Yun; Liu, Yinhe
2017-01-01
Due to the complexity of modeling the combustion process in nuclear power plants, the global mechanisms are preferred for numerical simulation. To quickly perform the highly resolved simulations with limited processing resources of large-scale hydrogen combustion, a method based on thermal theory was developed to obtain kinetic parameters of global reaction mechanism of hydrogen–air combustion in a wide range. The calculated kinetic parameters at lower hydrogen concentration (C hydrogen < 20%) were validated against the results obtained from experimental measurements in a container and combustion test facility. In addition, the numerical data by the global mechanism (C hydrogen > 20%) were compared with the results by detailed mechanism. Good agreement between the model prediction and the experimental data was achieved, and the comparison between simulation results by the detailed mechanism and the global reaction mechanism show that the present calculated global mechanism has excellent predictable capabilities for a wide range of hydrogen–air mixtures.
International Nuclear Information System (INIS)
Mueller, R.G.
1987-06-01
Due to the strong influence of vapour bubbles on the nuclear chain reaction, an exact calculation of neutron physics and thermal hydraulics in light water reactors requires consideration of subcooled boiling. To this purpose, in the present study a dynamic model is derived from the time-dependent conservation equations. It contains new methods for the time-dependent determination of evaporation and condensation heat flow and for the heat transfer coefficient in subcooled boiling. Furthermore, it enables the complete two-phase flow region to be treated in a consistent manner. The calculation model was verified using measured data of experiments covering a wide range of thermodynamic boundary conditions. In all cases very good agreement was reached. The results from the coupling of the new calculation model with a neutron kinetics program proved its suitability for the steady-state and transient calculation of reactor cores. (orig.) [de
Kinetic modeling of reactions in Foods
Boekel, van M.A.J.S.
2008-01-01
The level of quality that food maintains as it travels down the production-to-consumption path is largely determined by the chemical, biochemical, physical, and microbiological changes that take place during its processing and storage. Kinetic Modeling of Reactions in Foods demonstrates how to
Nuclear model calculations on cyclotron production of {sup 51}Cr
Energy Technology Data Exchange (ETDEWEB)
Kakavand, Tayeb [Imam Khomeini International Univ., Qazvin (Iran, Islamic Republic of). Dept. of Physics; Aboudzadeh, Mohammadreza [Nuclear Science and Technology Research Institute/AEOI, Karaj (Iran, Islamic Republic of). Agricultural, Medical and Industrial Research School; Farahani, Zahra; Eslami, Mohammad [Zanjan Univ. (Iran, Islamic Republic of). Dept. of Physics
2015-12-15
{sup 51}Cr (T{sub 1/2} = 27.7 d), which decays via electron capture (100 %) with 320 keV gamma emission (9.8 %), is a radionuclide with still a large application in biological studies. In this work, ALICE/ASH and TALYS nuclear model codes along with some adjustments are used to calculate the excitation functions for proton, deuteron, α-particle and neutron induced on various targets leading to the production of {sup 51}Cr radioisotope. The production yields of {sup 51}Cr from various reactions are determined using the excitation function calculations and stopping power data. The results are compared with corresponding experimental data and discussed from point of view of feasibility.
Optical model calculation of neutron-nucleus scattering cross sections
International Nuclear Information System (INIS)
Smith, M.E.; Camarda, H.S.
1980-01-01
A program to calculate the total, elastic, reaction, and differential cross section of a neutron interacting with a nucleus is described. The interaction between the neutron and the nucleus is represented by a spherically symmetric complex potential that includes spin-orbit coupling. This optical model problem is solved numerically, and is treated with the partial-wave formalism of scattering theory. The necessary scattering theory required to solve this problem is briefly stated. Then, the numerical methods used to integrate the Schroedinger equation, calculate derivatives, etc., are described, and the results of various programming tests performed are presented. Finally, the program is discussed from a user's point of view, and it is pointed out how and where the program (OPTICAL) can be changed to satisfy particular needs
Acceleration methods and models in Sn calculations
International Nuclear Information System (INIS)
Sbaffoni, M.M.; Abbate, M.J.
1984-01-01
In some neutron transport problems solved by the discrete ordinate method, it is relatively common to observe some particularities as, for example, negative fluxes generation, slow and insecure convergences and solution instabilities. The commonly used models for neutron flux calculation and acceleration methods included in the most used codes were analyzed, in face of their use in problems characterized by a strong upscattering effect. Some special conclusions derived from this analysis are presented as well as a new method to perform the upscattering scaling for solving the before mentioned problems in this kind of cases. This method has been included in the DOT3.5 code (two dimensional discrete ordinates radiation transport code) generating a new version of wider application. (Author) [es
Reaction-diffusion pulses: a combustion model
International Nuclear Information System (INIS)
Campos, Daniel; Llebot, Josep Enric; Fort, Joaquim
2004-01-01
We focus on a reaction-diffusion approach proposed recently for experiments on combustion processes, where the heat released by combustion follows first-order reaction kinetics. This case allows us to perform an exhaustive analytical study. Specifically, we obtain the exact expressions for the speed of the thermal pulses, their maximum temperature and the condition of self-sustenance. Finally, we propose two generalizations of the model, namely, the case of several reactants burning together, and that of time-delayed heat conduction. We find an excellent agreement between our analytical results and simulations
Reaction-diffusion pulses: a combustion model
Energy Technology Data Exchange (ETDEWEB)
Campos, Daniel [Grup de FIsica EstadIstica, Dept. de FIsica, Universitat Autonoma de Barcelona, E-08193 Bellaterrra (Spain); Llebot, Josep Enric [Grup de FIsica EstadIstica, Dept. de FIsica, Universitat Autonoma de Barcelona, E-08193 Bellaterrra (Spain); Fort, Joaquim [Dept. de FIsica, Univ. de Girona, Campus de Montilivi, 17071 Girona, Catalonia (Spain)
2004-07-02
We focus on a reaction-diffusion approach proposed recently for experiments on combustion processes, where the heat released by combustion follows first-order reaction kinetics. This case allows us to perform an exhaustive analytical study. Specifically, we obtain the exact expressions for the speed of the thermal pulses, their maximum temperature and the condition of self-sustenance. Finally, we propose two generalizations of the model, namely, the case of several reactants burning together, and that of time-delayed heat conduction. We find an excellent agreement between our analytical results and simulations.
Modelling of chemical reactions in metallurgical processes
Kinaci, M. Efe; Lichtenegger, Thomas; Schneiderbauer, Simon
2017-01-01
Iron-ore reduction has attracted much interest in the last three decades since it can be considered as a core process in steel industry. The iron-ore is reduced to iron with the use of blast furnace and fluidized bed technologies. To investigate the harsh conditions inside fluidized bed reactors, computational tools can be utilized. One such tool is the CFD-DEM method, in which the gas phase reactions and governing equations are calculated in the Eulerian (CFD) side, whereas the particle reac...
Reaction Wheel Disturbance Model Extraction Software - RWDMES
Blaurock, Carl
2009-01-01
The RWDMES is a tool for modeling the disturbances imparted on spacecraft by spinning reaction wheels. Reaction wheels are usually the largest disturbance source on a precision pointing spacecraft, and can be the dominating source of pointing error. Accurate knowledge of the disturbance environment is critical to accurate prediction of the pointing performance. In the past, it has been difficult to extract an accurate wheel disturbance model since the forcing mechanisms are difficult to model physically, and the forcing amplitudes are filtered by the dynamics of the reaction wheel. RWDMES captures the wheel-induced disturbances using a hybrid physical/empirical model that is extracted directly from measured forcing data. The empirical models capture the tonal forces that occur at harmonics of the spin rate, and the broadband forces that arise from random effects. The empirical forcing functions are filtered by a physical model of the wheel structure that includes spin-rate-dependent moments (gyroscopic terms). The resulting hybrid model creates a highly accurate prediction of wheel-induced forces. It accounts for variation in disturbance frequency, as well as the shifts in structural amplification by the whirl modes, as the spin rate changes. This software provides a point-and-click environment for producing accurate models with minimal user effort. Where conventional approaches may take weeks to produce a model of variable quality, RWDMES can create a demonstrably high accuracy model in two hours. The software consists of a graphical user interface (GUI) that enables the user to specify all analysis parameters, to evaluate analysis results and to iteratively refine the model. Underlying algorithms automatically extract disturbance harmonics, initialize and tune harmonic models, and initialize and tune broadband noise models. The component steps are described in the RWDMES user s guide and include: converting time domain data to waterfall PSDs (power spectral
Application of optimization numerical methods in calculation of the two-particle nuclear reactions
International Nuclear Information System (INIS)
Titarenko, N.N.
1987-01-01
An optimization packet of PEAK-OPT applied programs intended for solution of problems of absolute minimization of functions of many variables in calculations of cross sections of binary nuclear reactions is described. The main algorithms of computerized numerical solution of systems of nonlinear equations for the least square method are presented. Principles for plotting and functioning the optimization software as well as results of its practical application are given
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)
International Nuclear Information System (INIS)
Seddigi, Z.S.
2004-01-01
We found interesting results regarding some thermodynamical parameters (Delta H, Delta G and Delta S of the MTG Reaction and FTIR Spectra of methanol and dimethylether, using the Hartree-Fock method and Density Functional Theory (DFT) calculations at different computational levels. It is the aim of this paper to highlight these results. The GAUSSIAN 98 program was used to carry out the LCAO-MO-SCF calculations at the following levels: RHF/3-21g, RHF/6-31g and DFT/B3LYP/d95**. Calculations at the restricted Hartree-Fock levels (FHR/3-22 g and RHF/6-31g) were performed since they are expensive as other levels (DFT/B3LYP/d95**. In case of the HF method, working with larger basis set (6-31g) has improved the values slightly, which is as expected. We have noticed that performing calculations at higher levels (DFT/B3LY/D95**) than the Hartree-Fock method does not dramatically improve the situation. Indeed RHF is a reasonable approximation for many single gas phase molecular calculations. HF calculations at relatively small basis sets are adequate. The theoretical vibrational spectra of both methanol and dimethylether were compared with experimental results. (author)
Mathematical Model of Synthesis Catalyst with Local Reaction Centers
Directory of Open Access Journals (Sweden)
I. V. Derevich
2017-01-01
Full Text Available The article considers a catalyst granule with a porous ceramic passive substrate and point active centers on which an exothermic synthesis reaction occurs. A rate of the chemical reaction depends on the temperature according to the Arrhenius law. Heat is removed from the pellet surface in products of synthesis due to heat transfer. In our work we first proposed a model for calculating the steady-state temperature of a catalyst pellet with local reaction centers. Calculation of active centers temperature is based on the idea of self-consistent field (mean-field theory. At first, it is considered that powers of the reaction heat release at the centers are known. On the basis of the found analytical solution, which describes temperature distribution inside the granule, the average temperature of the reaction centers is calculated, which then is inserted in the formula for heat release. The resulting system of transcendental algebraic equations is transformed into a system of ordinary differential equations of relaxation type and solved numerically to achieve a steady-state value. As a practical application, the article considers a Fischer-Tropsch synthesis catalyst granule with active cobalt metallic micro-particles. Cobalt micro-particles are the centers of the exothermic reaction of hydrocarbons macromolecular synthesis. Synthesis occurs as a result of absorption of the components of the synthesis gas on metallic cobalt. The temperature distribution inside the granule for a single local center and reaction centers located on the same granule diameter is found. It was found that there is a critical temperature of reactor exceeding of which leads to significant local overheating of the centers - thermal explosion. The temperature distribution with the local reaction centers is qualitatively different from the granule temperature, calculated in the homogeneous approximation. It is shown that, in contrast to the homogeneous approximation, the
DEFF Research Database (Denmark)
van Harrevelt, Rob; Honkala, Johanna Karoliina; Nørskov, Jens Kehlet
2005-01-01
Quantum-mechanical calculations of the reaction rate for dissociative adsorption of N-2 on stepped Ru(0001) are presented. Converged six-dimensional quantum calculations for this heavy-atom reaction have been performed using the multiconfiguration time-dependent Hartree method. A potential...
Nuclear model calculations below 200 MeV and evaluation prospects
International Nuclear Information System (INIS)
Koning, A.J.; Bersillon, O.; Delaroche, J.P.
1994-08-01
A computational method is outlined for the quantum-mechanical prediction of the whole double-differential energy spectrum. Cross sections as calculated with the code system MINGUS are presented for (n,xn) and (p,xn) reactions on 208 Pb and 209 Bi. Our approach involves a dispersive optical model, comprehensive discrete state calculations, renormalized particle-hole state densities, a combined MSD/MSC model for pre-equilibrium reactions and compound nucleus calculations. The relation with the evaluation of nuclear data files is discussed. (orig.)
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)
Rittershausen, W.
1987-01-01
The model of Chiang et al. (1980) for nucleon induced precompound reactions, a generalization of the Glauber theory to lower energetical processes, was extended to heavier projectiles the elementary differential cross section of which may furthermore (at fixed incident energy) depend on the momentum transfer. The so modified model was applied to reactions of the type A(α,α')X at an incident energy of about 100 MeV/nucleon, excitation energies of the nucleus in the range 6 to 60 MeV, and for scattering angles from 3 to 6 0 . Thereby the Glauber coefficients were determined by means of the optical potentials known for the treated experiments. Local nucleon momentum distributions in the target nucleus were taken from calculations of Durand et al. (1982). The momentum distributions of the alpha particles after the first α-N collision were both for normalously and for homogeneously distributed nucleon momenta calculated analytically. The distributions after the second collision were determined by folding. For the control of these results and for the eventual calculation of the distributions after more than two collisions a Monte Carlo routine was written. The additional deviation of the alpha particles in real-valued potentials of the target nucleus were regarded. The results in which no free parameter occurs agree quite well in the shape with measured data. In one case it is also valid for the absolute quantities. (orig.) [de
Energy Technology Data Exchange (ETDEWEB)
Batyrshin, N.N.; Beresneva, L.D.; Sidorov, V.A.
1981-08-01
Industrial production of ethylene alkylate has gained further development in connection with worldwide ecological problems and the planned changeover of automobile transport to unleaded gasolines, but the scale of production is still substantially less than that of sulfuric acid or hydrogen fluoride alkylates. This is due both to the instability of market prices for ethylene and the shortage of isobutane - a raw material for these large-tonnage production processes and for the synthetic rubber industry. The latter difficulty can be overcome by combining processes of isomerization of n-butane and alkylation of the resultant isobutane with ethylene in a single reaction unit. The possibility of combining these reactions using AlCl/sub 3/-based catalysts has been pointed out previously but in the literature there are no theoretical developments of technology or thermodynamic substantiation of a combined process. We have made a thermodynamic calculation of the consecutive (series-parallel) reactions of isomerization and alkylation with the goal of determining suitable technological conditions for carrying them out simultaneously and establishing the expected equilibrium yields of target products and the compositions of the reaction mixture.
International Nuclear Information System (INIS)
Herman, M.; Capote, R.; Sin, M.
2013-08-01
EMPIRE is a modular system of nuclear reaction codes, comprising various nuclear models, and designed for calculations over a broad range of energies and incident particles. The system can be used for theoretical investigations of nuclear reactions as well as for nuclear data evaluation work. Photons, nucleons, deuterons, tritons, helions ( 3 He), α's, and light or heavy ions can be selected as projectiles. The energy range starts just above the resonance region in the case of a neutron projectile, and extends up to few hundred MeV for heavy ion induced reactions. The code accounts for the major nuclear reaction models, such as optical model, Coupled Channels and DWBA (ECIS06 and OPTMAN), Multi-step Direct (ORION + TRISTAN), NVWY Multi-step Compound, exciton model (PCROSS), hybrid Monte Carlo simulation (DDHMS), and the full featured Hauser-Feshbach model including width fluctuations and the optical model for fission. Heavy ion fusion cross section can be calculated within the simplified coupled channels approach (CCFUS). A comprehensive library of input parameters based on the RIPL-3 library covers nuclear masses, optical model parameters, ground state deformations, discrete levels and decay schemes, level densities, fission barriers, and γ-ray strength functions. Effects of the dynamic deformation of a fast rotating nucleus can be taken into account in the calculations (BARFIT, MOMFIT). The results can be converted into the ENDF-6 format using the accompanying EMPEND code. Modules of the ENDF Utility Codes and the ENDF Pre-Processing codes are applied for ENDF file verification. The package contains the full EXFOR library of experimental data in computational format C4 that are automatically retrieved during the calculations. EMPIRE contains the resonance module that retrieves data from the electronic version of the Atlas of Neutron Resonances by Mughabghab (not provided with the EMPIRE distribution), to produce resonance section and related covariances for the
Improvement on reaction model for sodium-water reaction jet code and application analysis
International Nuclear Information System (INIS)
Itooka, Satoshi; Saito, Yoshinori; Okabe, Ayao; Fujimata, Kazuhiro; Murata, Shuuichi
2000-03-01
In selecting the reasonable DBL on steam generator (SG), it is necessary to improve analytical method for estimating the sodium temperature on failure propagation due to overheating. Improvement on sodium-water reaction (SWR) jet code (LEAP-JET ver.1.30) and application analysis to the water injection tests for confirmation of code propriety were performed. On the improvement of the code, a gas-liquid interface area density model was introduced to develop a chemical reaction model with a little dependence on calculation mesh size. The test calculation using the improved code (LEAP-JET ver.1.40) were carried out with conditions of the SWAT-3·Run-19 test and an actual scale SG. It is confirmed that the SWR jet behavior on the results and the influence to analysis result of a model are reasonable. For the application analysis to the water injection tests, water injection behavior and SWR jet behavior analyses on the new SWAT-1 (SWAT-1R) and SWAT-3 (SWAT-3R) tests were performed using the LEAP-BLOW code and the LEAP-JET code. In the application analysis of the LEAP-BLOW code, parameter survey study was performed. As the results, the condition of the injection nozzle diameter needed to simulate the water leak rate was confirmed. In the application analysis of the LEAP-JET code, temperature behavior of the SWR jet was investigated. (author)
Computer code PRECIP-II for the calculation of Zr-steam reaction
International Nuclear Information System (INIS)
Suzuki, Motoye; Kawasaki, Satoru; Furuta, Teruo
1978-06-01
The computer code PRECIP-II developed, a modification of S.Malang's SIMTRAN-I, is to calculate Zr-Steam reaction under LOCA conditions. Improved are the following: 1. treatment of boundary conditions at alpha/beta phase interface during temperature decrease. 2. method of time-mesh control. 3. number of input-controllable parameters, and output format. These improvements made possible physically reasonable calculations for an increased number of temperature history patterns, including the cladding temperature excursion assumed during LOCA. Calculations were made along various transient temperature histories, with the parameters so modified as to enable fitting of numerical results of weight gain, oxide thickness and alpha phase thickness in isothermal reactions to the experimental data. Then the computed results were compared with the corresponding experimental values, which revealed that most of the differences lie within +-10%. Slow cooling effect on ductility change of Zircaloy-4 was investigated with some of the oxidized specimens by a ring compression test; the effect is only slight. (auth.)
Energy Technology Data Exchange (ETDEWEB)
Li, Xifeng; Cai, Zhongli; Katsumura, Yosuke [Tokyo Univ., Tokai, Ibaraki (Japan). Nuclear Engineering Research Lab
2000-03-01
The interaction of caffeic acid with e{sub aq}{sup -}, (CH{sub 3}){sub 2}(OH) CCH{sub 2}{sup {center_dot}}, CO{sub 2}{sup {center_dot}}{sup -}, H{sup {center_dot}}, {center_dot}OH and N{sub 3}{sup {center_dot}} radicals were studied by {gamma}-, pulse radiolysis and molecular orbital calculation. UV-visible spectra of electron/{center_dot}OH adducts, semi-quinone radicals of caffeic ions, and the stable products from the reactions were derived. The rate constants were determined. The attacked sites and the most favorable structures of the transient radicals were predicted. Reaction mechanisms were proposed. (author)
Methods of calculation of cross section of reaction 115In(gamma, n)114mIn
International Nuclear Information System (INIS)
Zhaba, V.I.; Parlag, A.M.
2015-01-01
The cross section of reaction 115 In(gamma, n) 114m In is expected by different methods. Results of the got cross section it is well comported inter se the Penfold-Leiss and Tikhonov's methods. The calculation of cross section is conducted the Penfold-Leiss method with smoothing out by the method of iterations. Number of iterations n = 1; 3; 5. In the programmatic package of TALYS-1.4 got cross section for five models of closeness of levels. Theoretical and experimental results well coincide in a maximum.
Comparison of measured and calculated reaction rate distributions in an scwr-like test lattice
Energy Technology Data Exchange (ETDEWEB)
Raetz, Dominik, E-mail: dominik.raetz@psi.ch [Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Jordan, Kelly A., E-mail: kelly.jordan@psi.ch [Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Murphy, Michael F., E-mail: mike.murphy@psi.ch [Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Perret, Gregory, E-mail: gregory.perret@psi.ch [Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Chawla, Rakesh, E-mail: rakesh.chawla@psi.ch [Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Ecole Polytechnique Federale de Lausanne (EPFL), CH-1015 Lausanne, EPFL (Switzerland)
2011-04-15
High resolution gamma-ray spectroscopy measurements were performed on 61 rods of an SCWR-like fuel lattice, after irradiation in the central test zone of the PROTEUS zero-power research reactor at the Paul Scherrer Institute in Switzerland. The derived reaction rates are the capture rate in {sup 238}U (C{sub 8}) and the total fission rate (F{sub tot}), and also the reaction rate ratio C{sub 8}/F{sub tot}. Each of these has been mapped rod-wise on the lattice and compared to calculated results from whole-reactor Monte Carlo simulations with MCNPX. Ratios of calculated to experimental values (C/E's) have been assessed for the C{sub 8}, F{sub tot} and C{sub 8}/F{sub tot} distributions across the lattice. These C/E's show excellent agreement between the calculations and the measurements. For the {sup 238}U capture rate distribution, the 1{sigma} level in the comparisons corresponds to an uncertainty of {+-}0.8%, while for the total fission rate the corresponding value is {+-}0.4%. The uncertainty for C{sub 8}/F{sub tot}, assessed as a reaction rate ratio characterizing each individual rod position in the test lattice, is significantly higher at {+-}2.2%. To determine the reproducibility of these results, the measurements were performed twice, once in 2006 and again in 2009. The agreement between these two measurement sets is within the respective statistical uncertainties.
KINETIC MODELS STUDY OF HYDRODESULPHURIZATION VACUUM DISTILLATE REACTION
Directory of Open Access Journals (Sweden)
AbdulMunem A. Karim
2013-05-01
Full Text Available This study deals with kinetics of hydrodesulphurization (HDS reaction of vacuum gas oil (611-833 K which was distillated from Kirkuk crude oil and which was obtained by blending the fractions, light vacuum gas oil (611 - 650 K, medium vacuum gas oil (650-690 K, heavy vacuum gas oil (690-727 K and very heavy vacuum gas oil (727-833 K. The vacuum gas oil was hydrotreated on a commercial cobalt-molybdenum alumina catalyst presulfied at specified conditions in a laboratory trickle bed reactor. The reaction temperature range (583-643 K,liquid hourly space velocity range (1.5-3.75 h-1 and hydrogen pressure was kept constant at 3.5 MPa with hydrogen to oil ratio about 250 lt/lt. The conversion results for desulphurization reaction appeared to obey the second order reaction. According to this model, the rate constants for desulphurization reaction were determined. Finally, the apparent activation energy (Ea, enthalpy of activation ( H* and entropy ( S* were calculated based on the values of rate constant (k2 and were equal 80.3792 KJ/mole, 75.2974 KJ/mole and 197.493 J/mole, respectively.
Exact model reduction of combinatorial reaction networks
Directory of Open Access Journals (Sweden)
Fey Dirk
2008-08-01
Full Text Available Abstract Background Receptors and scaffold proteins usually possess a high number of distinct binding domains inducing the formation of large multiprotein signaling complexes. Due to combinatorial reasons the number of distinguishable species grows exponentially with the number of binding domains and can easily reach several millions. Even by including only a limited number of components and binding domains the resulting models are very large and hardly manageable. A novel model reduction technique allows the significant reduction and modularization of these models. Results We introduce methods that extend and complete the already introduced approach. For instance, we provide techniques to handle the formation of multi-scaffold complexes as well as receptor dimerization. Furthermore, we discuss a new modeling approach that allows the direct generation of exactly reduced model structures. The developed methods are used to reduce a model of EGF and insulin receptor crosstalk comprising 5,182 ordinary differential equations (ODEs to a model with 87 ODEs. Conclusion The methods, presented in this contribution, significantly enhance the available methods to exactly reduce models of combinatorial reaction networks.
International Nuclear Information System (INIS)
Paar, N.; Vretenar, D.; Marketin, T.; Ring, P.
2008-01-01
Inclusive neutrino-nucleus cross sections are calculated using a consistent relativistic mean-field theoretical framework. The weak lepton-hadron interaction is expressed in the standard current-current form, the nuclear ground state is described with the relativistic Hartree-Bogoliubov model, and the relevant transitions to excited nuclear states are calculated in the relativistic quasiparticle random-phase approximation. Illustrative test calculations are performed for charged-current neutrino reactions on 12 C, 16 O, 56 Fe, and 208 Pb, and results compared with previous studies and available data. Through the use of the experimental neutrino fluxes, the averaged cross sections are evaluated for nuclei of interest for neutrino detectors. We analyze the total neutrino-nucleus cross sections and the evolution of the contribution of the different multipole excitations as a function of neutrino energy. The cross sections for reactions of supernova neutrinos on 16 O and 208 Pb target nuclei are analyzed as functions of the temperature and chemical potential
International Nuclear Information System (INIS)
Tel, E.; Kisoglu, H. F.; Topaksu, A. K.; Aydin, A.; Kaplan, A.
2007-01-01
There are several new technological application fields of fast neutrons such as accelerator-driven incineration/ transmutation of the long-lived radioactive nuclear wastes (in particular transuranium nuclides) to short-lived or stable isotopes by secondary spallation neutrons produced by high-intensity, intermediate-energy, charged-particle beams, prolonged planetary space missions, shielding for particle accelerators. Especially, accelerator driven subcritical systems (ADS) can be used for fission energy production and /or nuclear waste transmutation as well as in the intermediate-energy accelerator driven neutron sources, ions and neutrons with energies beyond 20 MeV, the upper limit of exiting data files that produced for fusion and fission applications. In these systems, the neutron scattering cross sections and emission differential data are very important for reactor neutronics calculations. The transition rate calculation involves the introduction of the parameter of mean free path determines the mean free path of the nucleon in the nuclear matter. This parameter allows an increase in mean free path, with simulation of effect, which is not considered in the calculations, such as conservation of parity and angular momentum in intra nuclear transitions. In this study, we have investigated the multiple preequilibrium matrix element constant from internal transition for Uranium, Thorium, (n,xn) neutron emission spectra. The neutron-emission spectra produced by (n,xn) reactions on nuclei of some target (for spallation) have been calculated. In the calculations, we have used the geometry dependent hybrid model and the cascade exciton model including the effects of the preequilibrium. The pre-equilibrium direct effects have been examined by using full exciton model. All calculated results have been compared with the experimental data. The obtained results have been discussed and compared with the available experimental data and found agreement with each other
Concurrent algorithms for nuclear shell model calculations
International Nuclear Information System (INIS)
Mackenzie, L.M.; Macleod, A.M.; Berry, D.J.; Whitehead, R.R.
1988-01-01
The calculation of nuclear properties has proved very successful for light nuclei, but is limited by the power of the present generation of computers. Starting with an analysis of current techniques, this paper discusses how these can be modified to map parallelism inherent in the mathematics onto appropriate parallel machines. A prototype dedicated multiprocessor for nuclear structure calculations, designed and constructed by the authors, is described and evaluated. The approach adopted is discussed in the context of a number of generically similar algorithms. (orig.)
Recent Developments in No-Core Shell-Model Calculations
International Nuclear Information System (INIS)
Navratil, P.; Quaglioni, S.; Stetcu, I.; Barrett, B.R.
2009-01-01
We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this aproach, we start from realistic two-nucleon or two- plus three-nucleon interactions. Many-body calculations are performed using a finite harmonic-oscillator (HO) basis. To facilitate convergence for realistic inter-nucleon interactions that generate strong short-range correlations, we derive effective interactions by unitary transformations that are tailored to the HO basis truncation. For soft realistic interactions this might not be necessary. If that is the case, the NCSM calculations are variational. In either case, the ab initio NCSM preserves translational invariance of the nuclear many-body problem. In this review, we, in particular, highlight results obtained with the chiral two- plus three-nucleon interactions. We discuss efforts to extend the applicability of the NCSM to heavier nuclei and larger model spaces using importance-truncation schemes and/or use of effective interactions with a core. We outline an extension of the ab initio NCSM to the description of nuclear reactions by the resonating group method technique. A future direction of the approach, the ab initio NCSM with continuum, which will provide a complete description of nuclei as open systems with coupling of bound and continuum states is given in the concluding part of the review.
Recent Developments in No-Core Shell-Model Calculations
Energy Technology Data Exchange (ETDEWEB)
Navratil, P; Quaglioni, S; Stetcu, I; Barrett, B R
2009-03-20
We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this aproach, we start from realistic two-nucleon or two- plus three-nucleon interactions. Many-body calculations are performed using a finite harmonic-oscillator (HO) basis. To facilitate convergence for realistic inter-nucleon interactions that generate strong short-range correlations, we derive effective interactions by unitary transformations that are tailored to the HO basis truncation. For soft realistic interactions this might not be necessary. If that is the case, the NCSM calculations are variational. In either case, the ab initio NCSM preserves translational invariance of the nuclear many-body problem. In this review, we, in particular, highlight results obtained with the chiral two- plus three-nucleon interactions. We discuss efforts to extend the applicability of the NCSM to heavier nuclei and larger model spaces using importance-truncation schemes and/or use of effective interactions with a core. We outline an extension of the ab initio NCSM to the description of nuclear reactions by the resonating group method technique. A future direction of the approach, the ab initio NCSM with continuum, which will provide a complete description of nuclei as open systems with coupling of bound and continuum states is given in the concluding part of the review.
Calculations of (n,2n) reaction cross sections for Barium isotopes from 5 to 20 MeV
Sahan, Halide; Sahan, Muhittin; Tel, Eyyup
2017-09-01
In this study, the excitation functions of (n,2n) reactions for 30,32,34,35,37,38Ba isotopes are calculated using TALYS 1.6, EMPIRE-3.2.2, and ALICE-GDH codes based on statistical model up to 20 MeV. Moreover, the cross section for each isotope have also been estimated at 14.2 MeV using semi empirical formula developed by four different authors. The calculated and estimated cross-sections are compared with experimental cross-sections from EXFOR and compared with the evaluation data in ENDF/B-VII.1 library. Results are close agreement with the experimental data from literature.
International Nuclear Information System (INIS)
2007-01-01
1 - Description of program or function: VIRGIN calculates un-collided flux and reactions due to transmission of a mono-directional beam of neutrons through any thickness of material. In order to simulate an experimental measurement the results are given as integrals over energy tally groups (as opposed to point-wise in energy). IAEA0932/10: This version include the updates up to January 30, 2007. Changes in ENDF/B-VII Format and procedures, as well as the evaluations themselves, make it impossible for versions of the ENDF/B pre-processing codes earlier than PREPRO 2007 (2007 Version) to accurately process current ENDF/B-VII evaluations. The present code can handle all existing ENDF/B-VI evaluations through release 8, which will be the last release of ENDF/B-VI. Modifications from previous versions: Virgin VERS. 2007-1 (Jan. 2007): checked against all ENDF/B-VII; increased in-core page size from 60,000 to 240,000. 2 - Method of solution: By taking the ratio of reactions to flux in each group an equivalent spatially dependent group averaged cross section is calculated. 3 - Restrictions on the complexity of the problem: The evaluated data must be in the ENDF/B format. However it must be linear-linear interpolable in energy-cross section between tabulated points. Since only cross sections (file 3) are used, this program will work on any version of ENDF/B
Chen, Wei; Chen, Jie-Jie; Lu, Rui; Qian, Chen; Li, Wen-Wei; Yu, Han-Qing
2014-08-01
Riboflavin (RF), the primary redox active component of flavin, is involved in many redox processes in biogeochemical systems. Despite of its wide distribution and important roles in environmental remediation, its redox behaviors and reaction mechanisms in hydrophobic sites remain unclear yet. In this study, spectroelectrochemical analysis and density functional theory (DFT) calculation were integrated to explore the redox behaviors of RF in dimethyl sulfoxide (DMSO), which was used to create a hydrophobic environment. Specifically, cyclic voltafluorometry (CVF) and derivative cyclic voltafluorometry (DCVF) were employed to track the RF concentration changing profiles. It was found that the reduction contained a series of proton-coupled electron transfers dependent of potential driving force. In addition to the electron transfer-chemical reaction-electron transfer process, a disproportionation (DISP1) process was also identified to be involved in the reduction. The redox potential and free energy of each step obtained from the DFT calculations further confirmed the mechanisms proposed based on the experimental results. The combination of experimental and theoretical approaches yields a deep insight into the characteristics of RF in environmental remediation and better understanding about the proton-coupled electron transfer mechanisms. Copyright © 2014 Elsevier B.V. All rights reserved.
Ren, Hai-Sheng; Ming, Mei-Jun; Ma, Jian-Yi; Li, Xiang-Yuan
2013-08-22
Within the framework of constrained density functional theory (CDFT), the diabatic or charge localized states of electron transfer (ET) have been constructed. Based on the diabatic states, inner reorganization energy λin has been directly calculated. For solvent reorganization energy λs, a novel and reasonable nonequilibrium solvation model is established by introducing a constrained equilibrium manipulation, and a new expression of λs has been formulated. It is found that λs is actually the cost of maintaining the residual polarization, which equilibrates with the extra electric field. On the basis of diabatic states constructed by CDFT, a numerical algorithm using the new formulations with the dielectric polarizable continuum model (D-PCM) has been implemented. As typical test cases, self-exchange ET reactions between tetracyanoethylene (TCNE) and tetrathiafulvalene (TTF) and their corresponding ionic radicals in acetonitrile are investigated. The calculated reorganization energies λ are 7293 cm(-1) for TCNE/TCNE(-) and 5939 cm(-1) for TTF/TTF(+) reactions, agreeing well with available experimental results of 7250 cm(-1) and 5810 cm(-1), respectively.
Shell model calculations for exotic nuclei
International Nuclear Information System (INIS)
Brown, B.A.; Wildenthal, B.H.
1991-01-01
A review of the shell-model approach to understanding the properties of light exotic nuclei is given. Binding energies including p and p-sd model spaces and sd and sd-pf model spaces; cross-shell excitations around 32 Mg, including weak-coupling aspects and mechanisms for lowering the ntw excitations; beta decay properties of neutron-rich sd model, of p-sd and sd-pf model spaces, of proton-rich sd model space; coulomb break-up cross sections are discussed. (G.P.) 76 refs.; 12 figs
A Gibbs Energy Minimization Approach for Modeling of Chemical Reactions in a Basic Oxygen Furnace
Kruskopf, Ari; Visuri, Ville-Valtteri
2017-12-01
In modern steelmaking, the decarburization of hot metal is converted into steel primarily in converter processes, such as the basic oxygen furnace. The objective of this work was to develop a new mathematical model for top blown steel converter, which accounts for the complex reaction equilibria in the impact zone, also known as the hot spot, as well as the associated mass and heat transport. An in-house computer code of the model has been developed in Matlab. The main assumption of the model is that all reactions take place in a specified reaction zone. The mass transfer between the reaction volume, bulk slag, and metal determine the reaction rates for the species. The thermodynamic equilibrium is calculated using the partitioning of Gibbs energy (PGE) method. The activity model for the liquid metal is the unified interaction parameter model and for the liquid slag the modified quasichemical model (MQM). The MQM was validated by calculating iso-activity lines for the liquid slag components. The PGE method together with the MQM was validated by calculating liquidus lines for solid components. The results were compared with measurements from literature. The full chemical reaction model was validated by comparing the metal and slag compositions to measurements from industrial scale converter. The predictions were found to be in good agreement with the measured values. Furthermore, the accuracy of the model was found to compare favorably with the models proposed in the literature. The real-time capability of the proposed model was confirmed in test calculations.
Modeling stochasticity in biochemical reaction networks
International Nuclear Information System (INIS)
Constantino, P H; Vlysidis, M; Smadbeck, P; Kaznessis, Y N
2016-01-01
Small biomolecular systems are inherently stochastic. Indeed, fluctuations of molecular species are substantial in living organisms and may result in significant variation in cellular phenotypes. The chemical master equation (CME) is the most detailed mathematical model that can describe stochastic behaviors. However, because of its complexity the CME has been solved for only few, very small reaction networks. As a result, the contribution of CME-based approaches to biology has been very limited. In this review we discuss the approach of solving CME by a set of differential equations of probability moments, called moment equations. We present different approaches to produce and to solve these equations, emphasizing the use of factorial moments and the zero information entropy closure scheme. We also provide information on the stability analysis of stochastic systems. Finally, we speculate on the utility of CME-based modeling formalisms, especially in the context of synthetic biology efforts. (topical review)
Romanov, Denis A.; Semina, Olga A.; Stepikov, Maksim A.; Gromov, Victor E.
2017-01-01
The analysis of stress-strained state at the boundary «faced surface layer - substrate» is performed by methods of elasticity theory of inhomogeneous media, on exposure to the load distributed in a circle. The fundamental aspects of Kelvin - Helmholtz and Richtmayer - Meshkov instabilities are considered. The following methods are used for the research. The analytical method of solution is used for finding the temperature distribution of substrate and coating material as well as distribution of speed of material motion in deposition of the coating. Finite element method is required in accounting for the parameters of convective mixing. For the analysis of the proposed thickness and dispersion of the coating the concepts of hydrodynamic Kelvin - Helmholtz and Richtmayer - Meshkov instabilities are used. Using the mass, energy and momentum conservation laws, with allowance for the possible exothermal reactions, the system of equations of the mathematical model of electroexplosion synthesis on the basis of thermoreacting components of Ni-Al system is formulated. The degree of effect of model's parameters on dispersion and thickness of the coating is determined. The comparison of the modeling and experimental data is carried out. It is established that the due regard to the thermal effect of chemical reaction increases considerably the time of existence of the reacting elements in the liquid state and it facilitates the participation of the entire nickel in the reaction. The increased time of heat effect enables the other processes to occur more completely.
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
A comparison of reaction rate calculations using Endf/B-VII with critical assembly measurements
International Nuclear Information System (INIS)
Wilkerson, C.; Mac Innes, M.; Barr, D.; Trellue, H.; MacFarlane, R.; Chadwick, M.
2008-01-01
We present critical assembly reaction rate data, and modeling of the same using the recently released Endf/B-VII library. While some of the experimental measurements were performed as long as 50 years ago, the results have not been widely used/available outside of Los Alamos. Over the years, a variety of target foils were fabricated and placed in differing neutron spectrum/fluence environments within critical assemblies. Neutron-induced reactions such as (n,γ), (n,2n), and (n,f) on these targets were measured, typically referenced to 235 U(n,f) or 239 Pu(n,f). Because the cross section for the latter reactions are now well known, these experiments provide a rich data set for testing evaluated cross sections. Due to the large variety of critical assemblies that were historically available at Los Alamos, it was possible to make measurements in spectral environments ranging from hard (Pu Jezebel, center of Pu Flattop) through intermediate (Big Ten) to degraded (reflector region of Flattop). This broad range of configurations allows us to test both the cross section magnitudes and their energy dependencies. We will present data, along with reaction rate predictions using primarily MCNP5 in conjunction with Endf/B-VII, for a number of target nuclei, including iridium, isotopes of uranium (e.g., 233, 235, 237, 238), neptunium (237), plutonium (239), and americium (241). (authors)
Uncertainty calculation in transport models and forecasts
DEFF Research Database (Denmark)
Manzo, Stefano; Prato, Carlo Giacomo
Transport projects and policy evaluations are often based on transport model output, i.e. traffic flows and derived effects. However, literature has shown that there is often a considerable difference between forecasted and observed traffic flows. This difference causes misallocation of (public...... implemented by using an approach based on stochastic techniques (Monte Carlo simulation and Bootstrap re-sampling) or scenario analysis combined with model sensitivity tests. Two transport models are used as case studies: the Næstved model and the Danish National Transport Model. 3 The first paper...... in a four-stage transport model related to different variable distributions (to be used in a Monte Carlo simulation procedure), assignment procedures and levels of congestion, at both the link and the network level. The analysis used as case study the Næstved model, referring to the Danish town of Næstved2...
Reaction-diffusion modeling of hydrogen in beryllium
Energy Technology Data Exchange (ETDEWEB)
Wensing, Mirko; Matveev, Dmitry; Linsmeier, Christian [Forschungszentrum Juelich GmbH, Institut fuer Energie- und Klimaforschung - Plasmaphysik (Germany)
2016-07-01
Beryllium will be used as first-wall material for the future fusion reactor ITER as well as in the breeding blanket of DEMO. In both cases it is important to understand the mechanisms of hydrogen retention in beryllium. In earlier experiments with beryllium low-energy binding states of hydrogen were observed by thermal desorption spectroscopy (TDS) which are not yet well understood. Two candidates for these states are considered: beryllium-hydride phases within the bulk and surface effects. The retention of deuterium in beryllium is studied by a reaction rate approach using a coupled reaction diffusion system (CRDS)-model relying on ab initio data from density functional theory calculations (DFT). In this contribution we try to assess the influence of surface recombination.
Modeling of Reaction Processes Controlled by Diffusion
International Nuclear Information System (INIS)
Revelli, Jorge
2003-01-01
Stochastic modeling is quite powerful in science and technology.The technics derived from this process have been used with great success in laser theory, biological systems and chemical reactions.Besides, they provide a theoretical framework for the analysis of experimental results on the field of particle's diffusion in ordered and disordered materials.In this work we analyze transport processes in one-dimensional fluctuating media, which are media that change their state in time.This fact induces changes in the movements of the particles giving rise to different phenomena and dynamics that will be described and analyzed in this work.We present some random walk models to describe these fluctuating media.These models include state transitions governed by different dynamical processes.We also analyze the trapping problem in a lattice by means of a simple model which predicts a resonance-like phenomenon.Also we study effective diffusion processes over surfaces due to random walks in the bulk.We consider different boundary conditions and transitions movements.We derive expressions that describe diffusion behaviors constrained to bulk restrictions and the dynamic of the particles.Finally it is important to mention that the theoretical results obtained from the models proposed in this work are compared with Monte Carlo simulations.We find, in general, excellent agreements between the theory and the simulations
Shell model calculations at superdeformed shapes
International Nuclear Information System (INIS)
Nazarewicz, W.; Dobaczewski, J.; Van Isacker, P.
1991-01-01
Spectroscopy of superdeformed nuclear states opens up an exciting possibility to probe new properties of the nuclear mean field. In particular, the unusually deformed atomic nucleus can serve as a microscopic laboratory of quantum-mechanical symmetries of a three dimensional harmonic oscillator. The classifications and coupling schemes characteristic of weakly deformed systems are expected to be modified in the superdeformed world. The ''superdeformed'' symmetries lead to new quantum numbers and new effective interactions that can be employed in microscopic calculations. New classification schemes can be directly related to certain geometrical properties of the nuclear shape. 63 refs., 7 figs
Mielke, Steven L.; Truhlar, Donald G.; Schwenke, David W.
1991-01-01
Improved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.
Calculation of astrophysical S-factor in reaction ^{13}C(p,γ )^{14}N for first resonance levels
Moghadasi, A.; Sadeghi, H.; Pourimani, R.
2018-01-01
The ^{13}C(p,γ )^{14}N reaction is one of the important reactions in the CNO cycle, which is a key process in nucleosynthesis. We first calculated wave functions for the bound state of ^{14}N with Faddeev's method. In this method, the considered reaction components are ^{12}C+n+p. Then, by using direct capture cross section and Breit-Wigner formulae, the non-resonant and resonant cross sections were calculated, respectively. In the next step, we calculated the total S-factor and compared it with experimental data, which showed good agreement between them. Next, we extrapolated the S-factor for the transition to the ground state at zero energy and obtained S(0)=5.8 ± 0.7 (keV b) and then calculate reaction rate. These ones are in agreement with previous reported results.
Magnotti, F.; Diskin, G.; Matulaitis, J.; Chinitz, W.
1984-01-01
The use of silane (SiH4) as an effective ignitor and flame stabilizing pilot fuel is well documented. A reliable chemical kinetic mechanism for prediction of its behavior at the conditions encountered in the combustor of a SCRAMJET engine was calculated. The effects of hydrogen addition on hydrocarbon ignition and flame stabilization as a means for reduction of lengthy ignition delays and reaction times were studied. The ranges of applicability of chemical kinetic models of hydrogen-air combustors were also investigated. The CHARNAL computer code was applied to the turbulent reaction rate modeling.
SurfKin: an ab initio kinetic code for modeling surface reactions.
Le, Thong Nguyen-Minh; Liu, Bin; Huynh, Lam K
2014-10-05
In this article, we describe a C/C++ program called SurfKin (Surface Kinetics) to construct microkinetic mechanisms for modeling gas-surface reactions. Thermodynamic properties of reaction species are estimated based on density functional theory calculations and statistical mechanics. Rate constants for elementary steps (including adsorption, desorption, and chemical reactions on surfaces) are calculated using the classical collision theory and transition state theory. Methane decomposition and water-gas shift reaction on Ni(111) surface were chosen as test cases to validate the code implementations. The good agreement with literature data suggests this is a powerful tool to facilitate the analysis of complex reactions on surfaces, and thus it helps to effectively construct detailed microkinetic mechanisms for such surface reactions. SurfKin also opens a possibility for designing nanoscale model catalysts. Copyright © 2014 Wiley Periodicals, Inc.
Calculation of Ax for the Proton–Deuteron Breakup Reaction at 135 MeV
International Nuclear Information System (INIS)
Eslami-Kalantari, M.; Amir-Ahmadi, H.R.; Biegun, A.; Joulaeizadeh, L.; Kalantar-Nayestanaki, N.; Mardanpour, H.; Messchendorp, J.G.; Moeini, H.; Shende, S.V.; Ramazani-Moghaddam-Arani, A.; Shafaei, M.A.; Mehmandoost-Khajeh-Dad, A.A.; Gašparic, I.; Kistryn, St.; Sworst, R.; Kozela, A.; Stephan, E.
2013-01-01
Observables in proton–deuteron scattering are sensitive probes of the nucleon-nucleon interaction and three-nucleon force effects (3NF). Several facilities in the world, including Kernfysisch Versneller Instituut (KVI), allow a detailed study a few-nucleon interaction below the pion-production threshold exploiting polarized proton and deuteron beams. In this contribution we explored 3NF effects in the break-up scattering process by performing a measurement of differential cross section and the analyzing power, especially the x component of the analyzing power, using a 135 MeV polarized-proton beam impinging on a liquid-deuteron target. The proton–deuteron breakup reaction leads to a final state with three free particles and a rich phase space that allows us to study observables for continuous set of kinematical configurations of the outgoing nucleons. The results are interpreted with the help of state-of-the-art Faddeev calculations. (author)
Models for Automated Tube Performance Calculations
International Nuclear Information System (INIS)
Brunkhorst, C.
2002-01-01
High power radio-frequency systems, as typically used in fusion research devices, utilize vacuum tubes. Evaluation of vacuum tube performance involves data taken from tube operating curves. The acquisition of data from such graphical sources is a tedious process. A simple modeling method is presented that will provide values of tube currents for a given set of element voltages. These models may be used as subroutines in iterative solutions of amplifier operating conditions for a specific loading impedance
Model Experiment of Thermal Runaway Reactions Using the Aluminum-Hydrochloric Acid Reaction
Kitabayashi, Suguru; Nakano, Masayoshi; Nishikawa, Kazuyuki; Koga, Nobuyoshi
2016-01-01
A laboratory exercise for the education of students about thermal runaway reactions based on the reaction between aluminum and hydrochloric acid as a model reaction is proposed. In the introductory part of the exercise, the induction period and subsequent thermal runaway behavior are evaluated via a simple observation of hydrogen gas evolution and…
Experimental Guidance for Isospin Symmetry Breaking Calculations via Single Neutron Pickup Reactions
Leach, K. G.; Garrett, P. E.; Bangay, J. C.; Bianco, L.; Demand, G. A.; Finlay, P.; Green, K. L.; Phillips, A. A.; Rand, E. T.; Sumithrarachchi, C. S.; Svensson, C. E.; Triambak, S.; Wong, J.; Ball, G.; Faestermann, T.; Krücken, R.; Hertenberger, R.; Wirth, H.-F.; Towner, I. S.
2013-03-01
Recent activity in superallowed isospin-symmetry-breaking correction calculations has prompted interest in experimental confirmation of these calculation techniques. The shellmodel set of Towner and Hardy (2008) include the opening of specific core orbitals that were previously frozen. This has resulted in significant shifts in some of the δC values, and an improved agreement of the individual corrected {F}t values with the adopted world average of the 13 cases currently included in the high-precision evaluation of Vud. While the nucleus-to-nucleus variation of {F}t is consistent with the conserved-vector-current (CVC) hypothesis of the Standard Model, these new calculations must be thoroughly tested, and guidance must be given for their improvement. Presented here are details of a 64Zn(ěcd, t)63Zn experiment, undertaken to provide such guidance.
Balasekaran, Samundeeswari Mariappan; Spandl, Johann; Hagenbach, Adelheid; Köhler, Klaus; Drees, Markus; Abram, Ulrich
2014-05-19
A mixture of [Tc(NO)F5](2-) and [Tc(NO)(NH3)4F](+) is formed during the reaction of pertechnetate with acetohydroxamic acid (Haha) in aqueous HF. The blue pentafluoridonitrosyltechnetate(II) has been isolated in crystalline form as potassium and rubidium salts, while the orange-red ammine complex crystallizes as bifluoride or PF6(-) salts. Reactions of [Tc(NO)F5](2-) salts with HCl give the corresponding [Tc(NO)Cl4/5](-/2-) complexes, while reflux in neat pyridine (py) results in the formation of the technetium(I) cation [Tc(NO)(py)4F](+), which can be crystallized as hexafluoridophosphate. The same compound can be synthesized directly from pertechnetate, Haha, HF, and py or by a ligand-exchange procedure starting from [Tc(NO)(NH3)4F](HF2). The technetium(I) cation [Tc(NO)(NH3)4F](+) can be oxidized electrochemically or by the reaction with Ce(SO4)2 to give the corresponding Tc(II) compound [Tc(NO)(NH3)4F](2+). The fluorido ligand in [Tc(NO)(NH3)4F](+) can be replaced by CF3COO(-), leaving the "[Tc(NO)(NH3)4](2+) core" untouched. The experimental results are confirmed by density functional theory calculations on [Tc(NO)F5](2-), [Tc(NO)(py)4F](+), [Tc(NO)(NH3)4F](+), and [Tc(NO)(NH3)4F](2+).
Akhtulov, A. L.
2018-01-01
The questions of construction and practical application of the automation system for the design of components and aggregates for the construction of transport vehicles are considered, taking into account their dynamic characteristics. Based on the results of the studies, a unified method for determining the reactions of bonds of a complex spatial structure is proposed. The technique, based on the method of substructures, allows us to determine the values of the transfer functions taking into account the reactions of the bonds. After the carried out researches it is necessary to note, that such approach gives the most satisfactory results and can be used for calculations of complex mechanical systems of machines and units of different purposes. The directions of increasing the degree of validity of technical decisions are shown, especially in the early stages of design, when the cost of errors is high, with careful thorough working out of all the elements of the design, which is really feasible only on the basis of automation of design and technological work.
Beyond standard model calculations with Sherpa
Energy Technology Data Exchange (ETDEWEB)
Hoeche, Stefan [SLAC National Accelerator Laboratory, Menlo Park, CA (United States); Kuttimalai, Silvan [Durham University, Institute for Particle Physics Phenomenology, Durham (United Kingdom); Schumann, Steffen [Universitaet Goettingen, II. Physikalisches Institut, Goettingen (Germany); Siegert, Frank [Institut fuer Kern- und Teilchenphysik, TU Dresden, Dresden (Germany)
2015-03-01
We present a fully automated framework as part of the Sherpa event generator for the computation of tree-level cross sections in Beyond Standard Model scenarios, making use of model information given in the Universal FeynRules Output format. Elementary vertices are implemented into C++ code automatically and provided to the matrix-element generator Comix at runtime. Widths and branching ratios for unstable particles are computed from the same building blocks. The corresponding decays are simulated with spin correlations. Parton showers, QED radiation and hadronization are added by Sherpa, providing a full simulation of arbitrary BSM processes at the hadron level. (orig.)
International Nuclear Information System (INIS)
Konshin, V.A.
1995-01-01
Several nuclear model codes were applied to calculations of nuclear data in the energy region from 1 MeV to 2 GeV. At energies from 1 to 20 MeV the statistical model code STAPRE was used for calculations of the neutron cross-sections for fission, (n,2n) and (n,3n) reaction cross-sections for 71 actinide isotopes. In the energy region from 10 to 100 MeV the nuclear theory code GNASH was used to calculate the neutron fission and (n,xn) cross-sections for 238 U, 235 U, 239 Pu, 232 Th, 237 Np, 238 Pu, 241 Am, 243 Am, 245 Cm and 246 Cm. At energies from 100 MeV to 2 GeV the intranuclear cascade-exciton model including the fission process was applied to calculations of the interactions of protons and neutrons with actinides and the calculated results are compared with experimental data. (author)
International Nuclear Information System (INIS)
Yan Guanghua; Liu, Chihray; Lu Bo; Palta, Jatinder R; Li, Jonathan G
2008-01-01
The purpose of this study was to choose an appropriate head scatter source model for the fast and accurate independent planar dose calculation for intensity-modulated radiation therapy (IMRT) with MLC. The performance of three different head scatter source models regarding their ability to model head scatter and facilitate planar dose calculation was evaluated. A three-source model, a two-source model and a single-source model were compared in this study. In the planar dose calculation algorithm, in-air fluence distribution was derived from each of the head scatter source models while considering the combination of Jaw and MLC opening. Fluence perturbations due to tongue-and-groove effect, rounded leaf end and leaf transmission were taken into account explicitly. The dose distribution was calculated by convolving the in-air fluence distribution with an experimentally determined pencil-beam kernel. The results were compared with measurements using a diode array and passing rates with 2%/2 mm and 3%/3 mm criteria were reported. It was found that the two-source model achieved the best agreement on head scatter factor calculation. The three-source model and single-source model underestimated head scatter factors for certain symmetric rectangular fields and asymmetric fields, but similar good agreement could be achieved when monitor back scatter effect was incorporated explicitly. All the three source models resulted in comparable average passing rates (>97%) when the 3%/3 mm criterion was selected. The calculation with the single-source model and two-source model was slightly faster than the three-source model due to their simplicity
Energy Technology Data Exchange (ETDEWEB)
Yan Guanghua [Department of Nuclear and Radiological Engineering, University of Florida, Gainesville, FL 32611 (United States); Liu, Chihray; Lu Bo; Palta, Jatinder R; Li, Jonathan G [Department of Radiation Oncology, University of Florida, Gainesville, FL 32610-0385 (United States)
2008-04-21
The purpose of this study was to choose an appropriate head scatter source model for the fast and accurate independent planar dose calculation for intensity-modulated radiation therapy (IMRT) with MLC. The performance of three different head scatter source models regarding their ability to model head scatter and facilitate planar dose calculation was evaluated. A three-source model, a two-source model and a single-source model were compared in this study. In the planar dose calculation algorithm, in-air fluence distribution was derived from each of the head scatter source models while considering the combination of Jaw and MLC opening. Fluence perturbations due to tongue-and-groove effect, rounded leaf end and leaf transmission were taken into account explicitly. The dose distribution was calculated by convolving the in-air fluence distribution with an experimentally determined pencil-beam kernel. The results were compared with measurements using a diode array and passing rates with 2%/2 mm and 3%/3 mm criteria were reported. It was found that the two-source model achieved the best agreement on head scatter factor calculation. The three-source model and single-source model underestimated head scatter factors for certain symmetric rectangular fields and asymmetric fields, but similar good agreement could be achieved when monitor back scatter effect was incorporated explicitly. All the three source models resulted in comparable average passing rates (>97%) when the 3%/3 mm criterion was selected. The calculation with the single-source model and two-source model was slightly faster than the three-source model due to their simplicity.
The GRAPE code system for the calculation of precompound and compound nuclear reactions
International Nuclear Information System (INIS)
Gruppelaar, H.; Akkermans, J.M.
1985-02-01
The statistical exciton model following the master-equation approach has been improved and extended for application as an evaluation tool of double-differential reaction cross sections at incident nucleon energies of 5 to 50 MeV. For this purpose the code system GRAPE has been developed. An important characteristic of the proposed model is that consistency with equilibrium models has been demanded for the summed exciton-state densities as well as for the particle and γ-ray emission cross sections. Consistency with the adopted state densities has also been imposed upon the internal transition rates. A survey of the theory is given and the structure of the GRYPHON code is described. This report also contains a users' manual for GRYPHON
International Nuclear Information System (INIS)
Murata, Toru
2003-01-01
The level density parameters are determined to reproduce level structure and/or resonance level spacing of the nucleus. In the statistical compound nucleus model, cross sections to discrete levels decrease abruptly, and continuum level cross section increase strongly above the energy point where the continuum levels switched on. In the present study, for the nucleus which level scheme were well determined up to higher excitation energy more than 10 MeV, discrete level cross sections were calculated and summed up and compared with the cross section to the assumed continuum level corresponding to the discrete levels above several MeV excitation energy. Calculation of the (n, n') cross sections were made with CASTHY code of Moldauer model option using level density parameters determined with former method. It is shown that the assumed continuum cross section is fairly large compared with the summed up cross section. Origins of the discrepancy were discussed. (J.P.N.)
Model calculations for electrochemically etched neutron detectors
International Nuclear Information System (INIS)
Pitt, E.; Scharmann, A.; Werner, B.
1988-01-01
Electrochemical etching has been established as a common method for visualisation of nuclear tracks in solid state nuclear track detectors. Usually the Mason equation, which describes the amplification of the electrical field strength at the track tip, is used to explain the treeing effect of electrochemical etching. The yield of neutron-induced tracks from electrochemically etched CR-39 track detectors was investigated with respect to the electrical parameters. A linear dependence on the response from the macroscopic field strength was measured which could not be explained by the Mason equation. It was found that the reality of a recoil proton track in the detector does not fit the boundary conditions which are necessary when the Mason equation is used. An alternative model was introduced to describe the track and detector geometry in the case of a neutron track detector. The field strength at the track tip was estimated with this model and compared with the experimental data, yielding good agreement. (author)
Zhang, Hui; Zhang, Xin; Truhlar, Donald G; Xu, Xuefei
2017-11-30
The reaction between H and benzene is a prototype for reactions of radicals with aromatic hydrocarbons. Here we report calculations of the reaction rate constants and the branching ratios of the two channels of the reaction (H addition and H abstraction) over a wide temperature and pressure range. Our calculations, obtained with an accurate potential energy surface, are based on variational transition-state theory for the high-pressure limit of the addition reaction and for the abstraction reaction and on system-specific quantum Rice-Ramsperger-Kassel theory calibrated by variational transition-state theory for pressure effects on the addition reaction. The latter is a very convenient way to include variational effects, corner-cutting tunneling, and anharmonicity in falloff calculations. Our results are in very good agreement with the limited experimental data and show the importance of including pressure effects in the temperature interval where the mechanism changes from addition to abstraction. We found a negative temperature effect of the total reaction rate constants at 1 atm pressure in the temperature region where experimental data are missing and accurate theoretical data were previously missing as well. We also calculated the H + C 6 H 6 /C 6 D 6 and D + C 6 H 6 /C 6 D 6 kinetic isotope effects, and we compared our H + C 6 H 6 results to previous theoretical data for H + toluene. We report a very novel nonmonotonic dependence of the kinetic isotope effect on temperature. A particularly striking effect is the prediction of a negative temperature dependence of the total rate constant over 300-500 K wide temperature ranges, depending on the pressure but generally in the range from 600 to 1700 K, which includes the temperature range of ignition in gasoline engines, which is important because aromatics are important components of common fuels.
Model calculation of thermal conductivity in antiferromagnets
Energy Technology Data Exchange (ETDEWEB)
Mikhail, I.F.I., E-mail: ifi_mikhail@hotmail.com; Ismail, I.M.M.; Ameen, M.
2015-11-01
A theoretical study is given of thermal conductivity in antiferromagnetic materials. The study has the advantage that the three-phonon interactions as well as the magnon phonon interactions have been represented by model operators that preserve the important properties of the exact collision operators. A new expression for thermal conductivity has been derived that involves the same terms obtained in our previous work in addition to two new terms. These two terms represent the conservation and quasi-conservation of wavevector that occur in the three-phonon Normal and Umklapp processes respectively. They gave appreciable contributions to the thermal conductivity and have led to an excellent quantitative agreement with the experimental measurements of the antiferromagnet FeCl{sub 2}. - Highlights: • The Boltzmann equations of phonons and magnons in antiferromagnets have been studied. • Model operators have been used to represent the magnon–phonon and three-phonon interactions. • The models possess the same important properties as the exact operators. • A new expression for the thermal conductivity has been derived. • The results showed a good quantitative agreement with the experimental data of FeCl{sub 2}.
International Nuclear Information System (INIS)
Sechin, A I; Kyrmakova, O S; Ivanova, T A
2015-01-01
Thermodynamic opportunities of course of chemical reactions of decomposition of the vapors of ethyl alcohol necessary at development of devices where these reactions will take place are considered. The entalpiyny method of calculation of constants of balance of probable chemical reactions is given in the Excel editor. Independent reactions of process of oxidation are defined. By result of thermodynamic calculation of each reaction schedules of dependence of a constant of balance on environment temperature from which follows are constructed that one reactions proceed until the end of aside formation of the final products, and others are improbable or impossible. The analysis of the received results shows that reactions of oxidation will successfully proceed in the established directions, and for an intensification of process of decomposition it is necessary to provide a supply of some energy which quantity will be sufficient for oxidation of vapors of ethyl alcohol. Results of calculations showed good convergence with programs of thermodynamic calculations like 'Aster - 4' and 'TERRA'. (paper)
Kinetic modelling of the Maillard reaction between proteins and sugars
Brands, C.M.J.
2002-01-01
Keywords: Maillard reaction, sugar isomerisation, kinetics, multiresponse modelling, brown colour formation, lysine damage, mutagenicity, casein, monosaccharides, disaccharides, aldoses, ketoses
The aim of this thesis was to determine the kinetics of the Maillard reaction between
Directory of Open Access Journals (Sweden)
Ahmad Arabi Shamsabadi
2016-04-01
Full Text Available This paper presents an experimental study of the self-initiation reaction of n-butyl acrylate (n-BA in free-radical polymerization. For the first time, the frequency factor and activation energy of the monomer self-initiation reaction are estimated from measurements of n-BA conversion in free-radical homo-polymerization initiated only by the monomer. The estimation was carried out using a macroscopic mechanistic mathematical model of the reactor. In addition to already-known reactions that contribute to the polymerization, the model considers a n-BA self-initiation reaction mechanism that is based on our previous electronic-level first-principles theoretical study of the self-initiation reaction. Reaction rate equations are derived using the method of moments. The reaction-rate parameter estimates obtained from conversion measurements agree well with estimates obtained via our purely-theoretical quantum chemical calculations.
International Nuclear Information System (INIS)
Stiller, W.
1985-01-01
A classical collision theory is used to describe thermal bimolecular rate coefficeints for reaction between positive and negative ions and polar molecules in a carrier gas. Special attention is paid to ion-molecule reaction in which proton transfer occurs. These reactions play an important role in terrestrial plasma devices, in ionosphere, in planetary atmospheres and in interstellar matter. The equilibrium rate coefficients of the reactions are calculated based on a microscopic reactive cross section derived from a long distance polar molecule-ion potential. The results are compared with experimental values of afterglow measurements. (D.Gy.)
Modeling the reactions catalyzed by coenzyme B12-dependent enzymes.
Sandala, Gregory M; Smith, David M; Radom, Leo
2010-05-18
Enzymes accelerate chemical reactions with an exceptional selectivity that makes life itself possible. Understanding the factors responsible for this efficient catalysis is of utmost importance in our quest to harness the tremendous power of enzymes. Computational chemistry has emerged as an important adjunct to experimental chemistry and biochemistry in this regard, because it provides detailed insights into the relationship between structure and function in a systematic and straightforward manner. In this Account, we highlight our recent high-level theoretical investigations toward this end in studying the radical-based reactions catalyzed by enzymes dependent on coenzyme B(12) (or adenosylcobalamin, AdoCbl). In addition to their fundamental position in biology, the AdoCbl-dependent enzymes represent a valuable framework within which to understand Nature's method of efficiently handling high-energy species to execute very specific reactions. The AdoCbl-mediated reactions are characterized by the interchange of a hydrogen atom and a functional group on adjacent carbon atoms. Our calculations are consistent with the conclusion that the main role of AdoCbl is to provide a source of radicals, thus moving the 1,2-rearrangements onto the radical potential energy surface. Our studies also show that the radical rearrangement step is facilitated by partial proton transfer involving the substrate. Specifically, we observe that the energy requirements for radical rearrangement are reduced dramatically with appropriate partial protonation or partial deprotonation or sometimes (synergistically) both. Such interactions are particularly relevant to enzyme catalysis, because it is likely that the local amino acid environment in the active site of an enzyme can function in this capacity through hydrogen bonding. Finally, our calculations indicate that the intervention of a very stable radical along the reaction pathway may inactivate the enzyme, demonstrating that sustained
Montecarlo calculation of the isomeric cross sections ratio for the reaction 237Np(n,2n)236Np
International Nuclear Information System (INIS)
Cleri, F.
1988-01-01
A Montecarlo calculation of the isomeric cross section ratio for the (n,2n) reaction on 237 Np has been carried out based on the Hauser-Feshbach formulation. A standard energy-dependent optical model potential was used, with zero deformation parameters and no spin-orbit coupling. Investigation was made about the role of the energy cut-off value, of the higher multipole (E2) transition, of the gamma-ray versus second neutron emission, of the value of the spin cutt-off parameter. The results give the correct qualitative energy dependence of the branching ratio, with the assumption that the 1 - level is the ground state. The spin cut-off value obtained indicates a less pronounced deviation of the nuclear moment of inertia from the rigid-body value, with respect to older evaluations for high-mass nuclei. (author)
Standard Model theory calculations and experimental tests
International Nuclear Information System (INIS)
Cacciari, M.; Hamel de Monchenault, G.
2015-01-01
To present knowledge, all the physics at the Large Hadron Collider (LHC) can be described in the framework of the Standard Model (SM) of particle physics. Indeed the newly discovered Higgs boson with a mass close to 125 GeV seems to confirm the predictions of the SM. Thus, besides looking for direct manifestations of the physics beyond the SM, one of the primary missions of the LHC is to perform ever more stringent tests of the SM. This requires not only improved theoretical developments to produce testable predictions and provide experiments with reliable event generators, but also sophisticated analyses techniques to overcome the formidable experimental environment of the LHC and perform precision measurements. In the first section, we describe the state of the art of the theoretical tools and event generators that are used to provide predictions for the production cross sections of the processes of interest. In section 2, inclusive cross section measurements with jets, leptons and vector bosons are presented. Examples of differential cross sections, charge asymmetries and the study of lepton pairs are proposed in section 3. Finally, in section 4, we report studies on the multiple production of gauge bosons and constraints on anomalous gauge couplings
Swartjes F; ECO
2003-01-01
Twenty scenarios, differing with respect to land use, soil type and contaminant, formed the basis for calculating human exposure from soil contaminants with the use of models contributed by seven European countries (one model per country). Here, the human exposures to children and children
Plumlee, G. S.; Ridley, W. I.; Debraal, J. D.; Reed, M. H.
1993-01-01
Chemical reaction path calculations were used to model the minerals that might have formed at or near the Martian surface as a result of volcano or meteorite impact driven hydrothermal systems; weathering at the Martian surface during an early warm, wet climate; and near-zero or sub-zero C brine-regolith reactions in the current cold climate. Although the chemical reaction path calculations carried out do not define the exact mineralogical evolution of the Martian surface over time, they do place valuable geochemical constraints on the types of minerals that formed from an aqueous phase under various surficial and geochemically complex conditions.
International Nuclear Information System (INIS)
Kobychev, V.B.; Virkovskaya, N.M.; Timokhin, B.V.; Golubin, A.I.
1997-01-01
Calculations of the model reactions (P(CH 3 ) n Cl 4-n + +Hlg - →P(CH 3 ) n Cl 3-n +Cl+Hg (Hlg=Cl, Br, I; n=0,1,2). It is shown that chlorine atom is a preferable object. The calculated heat of alogenophyl reactions is the highest one for PCl 4 + and decreases by substitution of chlorine atoms through methyl groups. The potential curves for all reactions contain the minima, corresponding to the complexes with the linear triad P-Cl-Hlg
Zhou, Yong; Zhang, Dong H
2014-11-21
Eight-dimensional (8D) transition-state wave packet simulations have been performed on two latest potential energy surfaces (PES), the Zhou-Fu-Wang-Collins-Zhang (ZFWCZ) PES [Y. Zhou, B. Fu, C. Wang, M. A. Collins, and D. H. Zhang, J. Chem. Phys. 134, 064323 (2011)] and the Xu-Chen-Zhang (XCZ)-neural networks (NN) PES [X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373 (2014)]. Reaction rate constants for both the H+CH4 reaction and the H2+CH3 reaction are calculated. Simulations of the H+CH4 reaction based on the XCZ-NN PES show that the ZFWCZ PES predicts rate constants with reasonable high accuracy for low temperatures while leads to slightly lower results for high temperatures, in line with the distribution of interpolation error associated with the ZFWCZ PES. The 8D H+CH4 rate constants derived on the ZFWCZ PES compare well with full-dimensional 12D results based on the equivalent m-ZFWCZ PES, with a maximum relative difference of no more than 20%. Additionally, very good agreement is shown by comparing the 8D XCZ-NN rate constants with the 12D results obtained on the ZFWCZ-WM PES, after considering the difference in static barrier height between these two PESs. The reaction rate constants calculated for the H2+CH3 reaction are found to be in good consistency with experimental observations.
Dual level reaction-path dynamics calculations on the C2H6 + OH → C2H5 + H2O reaction
International Nuclear Information System (INIS)
Coitino, E.L.; Truhlar, D.G.
1996-01-01
Interpolated Variational Transition State Theory with Multidimensional Tunneling contributions (IVTST/MT) has been applied to the reaction of C 2 H 6 + OH, and it yields rate constants that agree well with the available experimental information. The main disadvantage of this method is the difficulty of interpolating all required information from a few points along the reaction path. A more recent alternative is Variational Transition State Theory with Multidimensional Tunneling and Interpolated Corrections (VTST/MT-IC, also called dual-level direct dynamics), in which the reaction-path properties are first determined at an economical (lower) level of theory and then open-quotes correctedclose quotes using more accurate information obtained at a higher level for a selected number of points on the reaction path. The VTST/MT-IC method also allows for interpolation through die wider reaction swath when large-curvature tunneling occurs. In the present work we examine the affordability/accuracy tradeoff for several combinations of higher and lower levels for VTST/MT-IC reaction rate calculations on the C 2 H 6 + OH process. Various levels of theory (including NDDO-SRP and ab initio ROMP2, UQCISD, UQCISD(T), and UCCSD) have been employed for the electronic structure calculations. We also compare several semiclassical approaches implemented in the POLYRATE and MORATE programs for taking tunneling effects into account
A computational study of pyrolysis reactions of lignin model compounds
Thomas Elder
2010-01-01
Enthalpies of reaction for the initial steps in the pyrolysis of lignin have been evaluated at the CBS-4m level of theory using fully substituted b-O-4 dilignols. Values for competing unimolecular decomposition reactions are consistent with results previously published for phenethyl phenyl ether models, but with lowered selectivity. Chain propagating reactions of free...
Precipitates/Salts Model Calculations for Various Drift Temperature Environments
International Nuclear Information System (INIS)
Marnier, P.
2001-01-01
The objective and scope of this calculation is to assist Performance Assessment Operations and the Engineered Barrier System (EBS) Department in modeling the geochemical effects of evaporation within a repository drift. This work is developed and documented using procedure AP-3.12Q, Calculations, in support of ''Technical Work Plan For Engineered Barrier System Department Modeling and Testing FY 02 Work Activities'' (BSC 2001a). The primary objective of this calculation is to predict the effects of evaporation on the abstracted water compositions established in ''EBS Incoming Water and Gas Composition Abstraction Calculations for Different Drift Temperature Environments'' (BSC 2001c). A secondary objective is to predict evaporation effects on observed Yucca Mountain waters for subsequent cement interaction calculations (BSC 2001d). The Precipitates/Salts model is documented in an Analysis/Model Report (AMR), ''In-Drift Precipitates/Salts Analysis'' (BSC 2001b)
Experience at Los Alamos with use of the optical model for applied nuclear data calculations
International Nuclear Information System (INIS)
Young, P.G.
1994-01-01
While many nuclear models are important in calculations of nuclear data, the optical model usually provides the basic underpinning of analyses directed at data for applications. An overview is given here of experience in the Nuclear Theory and Applications Group at Los Alamos National Laboratory in the use of the optical model for calculations of nuclear cross section data for applied purposes. We consider the direct utilization of total, elastic, and reaction cross sections for neutrons, protons, deuterons, tritons, 3 He and alpha particles in files of evaluated nuclear data covering the energy range of 0 to 200 MeV, as well as transmission coefficients for reaction theory calculations and neutron and proton wave functions direct-reaction and Feshbach-Kerman-Koonin analyses. Optical model codes such as SCAT and ECIS and the reaction theory codes COMNUC, GNASH FKK-GNASH, and DWUCK have primarily been used in our analyses. A summary of optical model parameterizations from past analyses at Los Alamos will be given, including detailed tabulations of the parameters for a selection of nuclei
Experience at Los Alamos with use of the optical model for applied nuclear data calculations
International Nuclear Information System (INIS)
Young, P.G.
1998-01-01
While many nuclear models are important in calculations of nuclear data, the optical model usually provides the basic underpinning of analyses directed at data for applications. An overview is given here of experience in the Nuclear Theory and Applications Group at Los Alamos National Laboratory in the use of the optical model for calculations of nuclear cross section data for applied purposes. We consider the direct utilization of total, elastic, and reaction cross sections for neutrons, protons, deuterons, tritons, 3 He and alpha particles in files of evaluated nuclear data covering the energy range of 0 to 200 MeV, as well as transmission coefficients for reaction theory calculations and neutron and proton wave functions in direct-reaction and Feshbach-Kerman-Koonin analyses. Optical model codes such as SCAT and ECIS and the reaction theory codes COMNUC, GNASH, FKK-GNASH, and DWUCK have primarily been used in our analyses. A summary of optical model parameterizations from past analyses at Los Alamos will be given, including detailed tabulations of the parameters for a selection of nuclei. (author)
Ng, Maggie; Mok, Daniel K W; Lee, Edmond P F; Dyke, John M
2017-09-07
A theoretical study, involving the calculation of reaction enthalpies, activation energies, mechanisms, and rate coefficients, was made of the reaction of hydroxyl radicals with methyl nitrate, an important process for methyl nitrate removal in the earth's atmosphere. Four reaction channels were considered: formation of H 2 O + CH 2 ONO 2 , CH 3 OOH + NO 2 , CH 3 OH + NO 3 , and CH 3 O + HNO 3 . For all channels, geometry optimization and frequency calculations were performed at the M06-2X/6-31+G** level, while relative energies were improved at the UCCSD(T*)-F12/CBS level. The major channel is found to be the H abstraction channel, to give the products H 2 O + CH 2 ONO 2 . The reaction enthalpy (ΔH 298 K RX ) of this channel is computed as -17.90 kcal mol -1 . Although the other reaction channels are also exothermic, their reaction barriers are high (>24 kcal mol -1 ), and therefore these reactions do not contribute to the overall rate coefficient in the temperature range considered (200-400 K). Pathways via three transition states were identified for the H abstraction channel. Rate coefficients were calculated for these pathways at various levels of variational transition state theory including tunneling. The results obtained are used to distinguish between two sets of experimental rate coefficients, measured in the temperature range of 200-400 K, one of which is approximately an order of magnitude greater than the other. This comparison, as well as the temperature dependence of the computed rate coefficients, shows that the lower experimental values are favored. The implications of the results to atmospheric chemistry are discussed.
Modelling Chemical Reasoning to Predict and Invent Reactions.
Segler, Marwin H S; Waller, Mark P
2017-05-02
The ability to reason beyond established knowledge allows organic chemists to solve synthetic problems and invent novel transformations. Herein, we propose a model that mimics chemical reasoning, and formalises reaction prediction as finding missing links in a knowledge graph. We have constructed a knowledge graph containing 14.4 million molecules and 8.2 million binary reactions, which represents the bulk of all chemical reactions ever published in the scientific literature. Our model outperforms a rule-based expert system in the reaction prediction task for 180 000 randomly selected binary reactions. The data-driven model generalises even beyond known reaction types, and is thus capable of effectively (re-)discovering novel transformations (even including transition metal-catalysed reactions). Our model enables computers to infer hypotheses about reactivity and reactions by only considering the intrinsic local structure of the graph and because each single reaction prediction is typically achieved in a sub-second time frame, the model can be used as a high-throughput generator of reaction hypotheses for reaction discovery. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
DIGA/NSL new calculational model in slab geometry
International Nuclear Information System (INIS)
Makai, M.; Gado, J.; Kereszturi, A.
1987-04-01
A new calculational model is presented based on a modified finite-difference algorithm, in which the coefficients are determined by means of the so-called gamma matrices. The DIGA program determines the gamma matrices and the NSL program realizes the modified finite difference model. Both programs assume slab cell geometry, DIGA assumes 2 energy groups and 3 diffusive regions. The DIGA/NSL programs serve to study the new calculational model. (author)
International Nuclear Information System (INIS)
Garg, S.B.
1991-01-01
A detailed investigation is carried out to determine the effect of different level density prescriptions on the computed neutron nuclear data of Ni-58 in the energy range 5-25 MeV. Calculations are performed in the framework of the multistep Hauser-Feshbach statistical theory including the Kalbach exciton model and Brink-Axel giant dipole resonance model for radiative capture. Level density prescriptions considered in this investigation are based on the original Gilbert-Cameron, improved Gilbert-Cameron, backshifted Fermi-gas and the Ignatyuk, et al. approaches. The effect of these prescriptions is discussed, with special reference to (n,p), (n,2n), (n,alpha) and total particle-production cross sections. (author). 17 refs, 8 figs
Including lateral interactions into microkinetic models of catalytic reactions
DEFF Research Database (Denmark)
Hellman, Anders; Honkala, Johanna Karoliina
2007-01-01
In many catalytic reactions lateral interactions between adsorbates are believed to have a strong influence on the reaction rates. We apply a microkinetic model to explore the effect of lateral interactions and how to efficiently take them into account in a simple catalytic reaction. Three differ...... different approximations are investigated: site, mean-field, and quasichemical approximations. The obtained results are compared to accurate Monte Carlo numbers. In the end, we apply the approximations to a real catalytic reaction, namely, ammonia synthesis....
International Nuclear Information System (INIS)
Okuma, Miho; Itou, Takahiro; Harano, Azuchi; Takarada, Takayuki; James, Davis E
2013-01-01
Electrodynamic balance (EDB) is a powerful tool for investigating the chemical reactions between a fine particle and gaseous species. But the EDB device alone is inadequate to match the rapid weight change of a fine particle caused by chemical reactions, because it takes a few seconds to set a fine particle at null point. The particle trajectory calculation for the trapped particle added to the EDB is thus a very useful tool for the measurement of the transient response of a particle weight change with no need to adjust the applied DC voltage to set the null point. The purpose of this study is to develop the trajectory calculation method to track the particle oscillation pattern in the EDB and examine the possibility for kinetic studies on the reaction of a single aerosol particle with gaseous species. The results demonstrated the feasibility of applying particle trajectory calculation to realize the research purpose.
Meson exchange calculation of the p-barp→Lambda-barΛ reaction
International Nuclear Information System (INIS)
Tabakin, F.; Eisenstein, R.A.
1985-01-01
The process p-barp→Lambda-barΛ is studied using a one-boson t-channel strangeness exchange mechanism incorporating pseudoscalar, vector, and tensor mesons. Particular attention is paid to the spin degrees of freedom in the calculation. Initial and final state interactions, including the spin-orbit interaction and absorption, are taken into account using simple phenomenological models. The calculations are performed using density matrix ideas in the helicity basis, and the most important contributing amplitudes are identified. A reasonable fit to existing data can be obtained by allowing a smooth variation of the final state parameters with laboratory momentum. The effect of each of the exchanged mesons, and of the initial- and final-state baryon-baryon interactions on the cross sections and spin observables, is discussed. It is found that the tensor meson exchange plays an essential role even near threshold, which indicates the need for a detailed understanding of the short-range spin dynamics, perhaps as provided by future quark model studies
International Nuclear Information System (INIS)
Ramshaw, J.D.; Chang, C.H.
1995-01-01
An iteration scheme for the implicit treatment of equilibrium chemical reactions in partial equilibrium flow has previously been described. Here we generalize this scheme to kinetic reactions as well as equilibrium reactions. This extends the applicability of the scheme to problems with kinetic reactions that are fast in regions of the flow field but slow in others. The resulting scheme thereby provides a single unified framework for the implicit treatment of an arbitrary number of coupled equilibrium and kinetic reactions in chemically reacting fluid flow. 10 refs., 2 figs
A universal calculation model for the controlled electric transmission line
International Nuclear Information System (INIS)
Zivzivadze, O.; Zivzivadze, L.
2009-01-01
Difficulties associated with the development of calculation models are analyzed, and the ways of resolution of these problems are given. A version of the equivalent circuit as a six-pole network, the parameters of which do not depend on the angle of shift Θ between the voltage vectors of circuits is offered. The interrelation between the parameters of the equivalent circuit and the transmission constants of the line was determined. A universal calculation model for the controlled electric transmission line was elaborated. The model allows calculating the stationary modes of lines of such classes at any angle of shift Θ between the circuits. (author)
ECP evaluation by water radiolysis and ECP model calculations
Energy Technology Data Exchange (ETDEWEB)
Hanawa, S.; Nakamura, T.; Uchida, S. [Japan Atomic Energy Agency, Tokai-mura, Ibaraki (Japan); Kus, P.; Vsolak, R.; Kysela, J. [Nuclear Research Inst. Rez plc, Rez (Czech Republic)
2010-07-01
In-pile ECP measurements data was evaluated by water radiolysis calculations. The data was obtained by using an in-pile loop in an experimental reactor, LVR-15, at the Nuclear Research Institute (NRI) in Czech Republic. Three types of ECP sensors, a Pt electrode, an Ag/AgCl sensor and a zirconia membrane sensor containing Ag/Ag{sub 2}O were used at several levels of the irradiation rig at various neutron flux and gamma rates. For water radiolysis calculation, the in-pile loop was modeled to several nodes following their design specifications, operating conditions such as flow rates, dose rate distributions of neutron and gamma-ray and so on. Concentration of chemical species along the water flow was calculated by a radiolysis code, WRAC-J. The radiolysis calculation results were transferred to an ECP model. In the model, anodic and cathodic current densities were calculated with combination of an electrochemistry model and an oxide film growth model. The measured ECP data were compared with the radiolysis/ECP calculation results, and applicability the of radiolysis model was confirmed. In addition, anomalous phenomenon appears in the in-pile loop was also investigated by radiolysis calculations. (author)
Effects of reaction-kinetic parameters on modeling reaction pathways in GaN MOVPE growth
Zhang, Hong; Zuo, Ran; Zhang, Guoyi
2017-11-01
In the modeling of the reaction-transport process in GaN MOVPE growth, the selections of kinetic parameters (activation energy Ea and pre-exponential factor A) for gas reactions are quite uncertain, which cause uncertainties in both gas reaction path and growth rate. In this study, numerical modeling of the reaction-transport process for GaN MOVPE growth in a vertical rotating disk reactor is conducted with varying kinetic parameters for main reaction paths. By comparisons of the molar concentrations of major Ga-containing species and the growth rates, the effects of kinetic parameters on gas reaction paths are determined. The results show that, depending on the values of the kinetic parameters, the gas reaction path may be dominated either by adduct/amide formation path, or by TMG pyrolysis path, or by both. Although the reaction path varies with different kinetic parameters, the predicted growth rates change only slightly because the total transport rate of Ga-containing species to the substrate changes slightly with reaction paths. This explains why previous authors using different chemical models predicted growth rates close to the experiment values. By varying the pre-exponential factor for the amide trimerization, it is found that the more trimers are formed, the lower the growth rates are than the experimental value, which indicates that trimers are poor growth precursors, because of thermal diffusion effect caused by high temperature gradient. The effective order for the contribution of major species to growth rate is found as: pyrolysis species > amides > trimers. The study also shows that radical reactions have little effect on gas reaction path because of the generation and depletion of H radicals in the chain reactions when NH2 is considered as the end species.
The hydration of slag, part 2: reaction models for blended cement
Chen, Wei; Brouwers, H.J.H.
2007-01-01
The hydration of slag-blended cement is studied by considering the interaction between the hydrations of slag and Portland cement clinker. Three reaction models for the slag-blended cement are developed based on stoichiometric calculations. These models correlate the compositions of the unhydrated
International Nuclear Information System (INIS)
Engel, A.
1995-01-01
Delta excitation plays a prominent role in intermediate heavy reactions. In this paper, comment is made on the calculations done for pion-, photon- and nucleon-nucleus reactions using the Boltzmann-Uehling-Uhlenbeck (BUU) model and the antisymmetrized molecular dynamics (AMD) model. First, it is recalled how to include delta degrees in microscopic models in general. Then, the comparison of the microscopic calculation performed by the author with the experimental data is presented. Deltas in microscopic models are discussed. Pion-nucleus reactions have been studied since pion beams became available, especially for exploring the delta resonance in a nuclear medium. The dependence of pion absorption cross section on incident pion energy is shown. The photon-induced pion production in the resonance energy region was studied with the BUU model. The calculated results of neutral pion photo-production are shown. In both inelastic proton scattering and (p,n) charge exchange reaction, the excitation of delta resonance can be observed clearly in the experimental data. The results of the AMD calculation for 12 C(p,p') reaction are shown. (K.I.)
International Nuclear Information System (INIS)
Filges, D.; Enke, M.; Galin, J.
2001-01-01
A renascence of interest for energetic proton induced production of neutrons originates recently by the inception of new projects for target stations of intense spallation neutron sources (like the planned European Spallation Source ESS), accelerator-driven nuclear reactors, nuclear waste transmutation and also the application for radioactive beams. Here we verify the predictive power of transport codes currently on the market by confronting observables and quantities of interest with an exhaustive matrix of benchmark data essentially coming from two experiments being performed at the Cooler Synchrotron COSY at Juelich. Program packages like HERMES, LCS or MCNPX master the prevision of reaction cross sections, hadronic interaction lengths, averaged neutron multiplicities and neutron multiplicity distributions in thick and thin(!) targets for a wide spectrum of incident proton energies, geometrical shapes and materials of the target. While also the observables related to the energy deposition in thick targets are in a good agreement with the model predictions, the production cross section measurements however for light charged particles on thin targets point out that problems exist within these models. (author)
Comparative calculations and validation studies with atmospheric dispersion models
International Nuclear Information System (INIS)
Paesler-Sauer, J.
1986-11-01
This report presents the results of an intercomparison of different mesoscale dispersion models and measured data of tracer experiments. The types of models taking part in the intercomparison are Gaussian-type, numerical Eulerian, and Lagrangian dispersion models. They are suited for the calculation of the atmospherical transport of radionuclides released from a nuclear installation. For the model intercomparison artificial meteorological situations were defined and corresponding arithmetical problems were formulated. For the purpose of model validation real dispersion situations of tracer experiments were used as input data for model calculations; in these cases calculated and measured time-integrated concentrations close to the ground are compared. Finally a valuation of the models concerning their efficiency in solving the problems is carried out by the aid of objective methods. (orig./HP) [de
Calculations of Auger-cascade-induced reactions with DNA in aqueous solution
International Nuclear Information System (INIS)
Hamm, R.N.; Wright, H.A.; Turner, J.E.; Howell, R.W.; Rao, D.V.; Sastry, K.S.R.
1989-01-01
The biological effects of radionuclides incorporated into mammalian cells are of considerable interest for radiation biology and radiation protection. Simulation of the nuclear and atomic events associated with the decay of several Auger-electron-emitting radionuclides was accomplished using Monte Carlo calculational techniques. Calculations of the energies of Auger electrons produced from a number of decays have been performed for the radionuclides Pt-195m, Pt-193m, I-125, In-111, and Fe-55. The Monte Carlo radiation transport code OREC (8, 11-13) has been used to transport the electrons produced during the Auger cascades through liquid water surrounding the decay site and to calculate the physical and chemical interactions produced. In order to estimate the interactions that might be produced with a DNA molecule, a very simple model has been assumed. A segment of double-stranded DNA is represented as a right circular cylinder of radius 1 nm with ''sugar'' and ''base'' reactive sites alternating along two helical strands on the surface. For the purposes of this paper two types of interactions with the DNA are considered. During the charged-particle transport the DNA cylinder is treated as though it were water, and if an inelastic energy loss event occurs within the cylinder it is considered to represent a ''direct'' physical event. An ''indirect'' chemical event is considered to result when a reactive chemical species interacts with a ''sugar'' or ''base'' site on the DNA. Although no attempt is made to identify the consequences of these direct or indirect events, it is interesting to compare the relative numbers of such events for various types of radiation. 13 refs., 4 figs
In-Drift Microbial Communities Model Validation Calculations
Energy Technology Data Exchange (ETDEWEB)
D. M. Jolley
2001-09-24
The objective and scope of this calculation is to create the appropriate parameter input for MING 1.0 (CSCI 30018 V1.0, CRWMS M&O 1998b) that will allow the testing of the results from the MING software code with both scientific measurements of microbial populations at the site and laboratory and with natural analogs to the site. This set of calculations provides results that will be used in model validation for the ''In-Drift Microbial Communities'' model (CRWMS M&O 2000) which is part of the Engineered Barrier System Department (EBS) process modeling effort that eventually will feed future Total System Performance Assessment (TSPA) models. This calculation is being produced to replace MING model validation output that is effected by the supersession of DTN MO9909SPAMING1.003 using its replacement DTN MO0106SPAIDM01.034 so that the calculations currently found in the ''In-Drift Microbial Communities'' AMR (CRWMS M&O 2000) will be brought up to date. This set of calculations replaces the calculations contained in sections 6.7.2, 6.7.3 and Attachment I of CRWMS M&O (2000) As all of these calculations are created explicitly for model validation, the data qualification status of all inputs can be considered corroborative in accordance with AP-3.15Q. This work activity has been evaluated in accordance with the AP-2.21 procedure, ''Quality Determinations and Planning for Scientific, Engineering, and Regulatory Compliance Activities'', and is subject to QA controls (BSC 2001). The calculation is developed in accordance with the AP-3.12 procedure, Calculations, and prepared in accordance with the ''Technical Work Plan For EBS Department Modeling FY 01 Work Activities'' (BSC 2001) which includes controls for the management of electronic data.
In-Drift Microbial Communities Model Validation Calculation
Energy Technology Data Exchange (ETDEWEB)
D. M. Jolley
2001-10-31
The objective and scope of this calculation is to create the appropriate parameter input for MING 1.0 (CSCI 30018 V1.0, CRWMS M&O 1998b) that will allow the testing of the results from the MING software code with both scientific measurements of microbial populations at the site and laboratory and with natural analogs to the site. This set of calculations provides results that will be used in model validation for the ''In-Drift Microbial Communities'' model (CRWMS M&O 2000) which is part of the Engineered Barrier System Department (EBS) process modeling effort that eventually will feed future Total System Performance Assessment (TSPA) models. This calculation is being produced to replace MING model validation output that is effected by the supersession of DTN MO9909SPAMING1.003 using its replacement DTN MO0106SPAIDM01.034 so that the calculations currently found in the ''In-Drift Microbial Communities'' AMR (CRWMS M&O 2000) will be brought up to date. This set of calculations replaces the calculations contained in sections 6.7.2, 6.7.3 and Attachment I of CRWMS M&O (2000) As all of these calculations are created explicitly for model validation, the data qualification status of all inputs can be considered corroborative in accordance with AP-3.15Q. This work activity has been evaluated in accordance with the AP-2.21 procedure, ''Quality Determinations and Planning for Scientific, Engineering, and Regulatory Compliance Activities'', and is subject to QA controls (BSC 2001). The calculation is developed in accordance with the AP-3.12 procedure, Calculations, and prepared in accordance with the ''Technical Work Plan For EBS Department Modeling FY 01 Work Activities'' (BSC 2001) which includes controls for the management of electronic data.
IN-DRIFT MICROBIAL COMMUNITIES MODEL VALIDATION CALCULATIONS
Energy Technology Data Exchange (ETDEWEB)
D.M. Jolley
2001-12-18
The objective and scope of this calculation is to create the appropriate parameter input for MING 1.0 (CSCI 30018 V1.0, CRWMS M&O 1998b) that will allow the testing of the results from the MING software code with both scientific measurements of microbial populations at the site and laboratory and with natural analogs to the site. This set of calculations provides results that will be used in model validation for the ''In-Drift Microbial Communities'' model (CRWMS M&O 2000) which is part of the Engineered Barrier System Department (EBS) process modeling effort that eventually will feed future Total System Performance Assessment (TSPA) models. This calculation is being produced to replace MING model validation output that is effected by the supersession of DTN M09909SPAMINGl.003 using its replacement DTN M00106SPAIDMO 1.034 so that the calculations currently found in the ''In-Drift Microbial Communities'' AMR (CRWMS M&O 2000) will be brought up to date. This set of calculations replaces the calculations contained in sections 6.7.2, 6.7.3 and Attachment I of CRWMS M&O (2000) As all of these calculations are created explicitly for model validation, the data qualification status of all inputs can be considered corroborative in accordance with AP-3.15Q. This work activity has been evaluated in accordance with the AP-2.21 procedure, ''Quality Determinations and Planning for Scientific, Engineering, and Regulatory Compliance Activities'', and is subject to QA controls (BSC 2001). The calculation is developed in accordance with the AP-3.12 procedure, Calculations, and prepared in accordance with the ''Technical Work Plan For EBS Department Modeling FY 01 Work Activities'' (BSC 200 1) which includes controls for the management of electronic data.
In-Drift Microbial Communities Model Validation Calculations
International Nuclear Information System (INIS)
Jolley, D.M.
2001-01-01
The objective and scope of this calculation is to create the appropriate parameter input for MING 1.0 (CSCI 30018 V1.0, CRWMS MandO 1998b) that will allow the testing of the results from the MING software code with both scientific measurements of microbial populations at the site and laboratory and with natural analogs to the site. This set of calculations provides results that will be used in model validation for the ''In-Drift Microbial Communities'' model (CRWMS MandO 2000) which is part of the Engineered Barrier System Department (EBS) process modeling effort that eventually will feed future Total System Performance Assessment (TSPA) models. This calculation is being produced to replace MING model validation output that is effected by the supersession of DTN MO9909SPAMING1.003 using its replacement DTN MO0106SPAIDM01.034 so that the calculations currently found in the ''In-Drift Microbial Communities'' AMR (CRWMS MandO 2000) will be brought up to date. This set of calculations replaces the calculations contained in sections 6.7.2, 6.7.3 and Attachment I of CRWMS MandO (2000) As all of these calculations are created explicitly for model validation, the data qualification status of all inputs can be considered corroborative in accordance with AP-3.15Q. This work activity has been evaluated in accordance with the AP-2.21 procedure, ''Quality Determinations and Planning for Scientific, Engineering, and Regulatory Compliance Activities'', and is subject to QA controls (BSC 2001). The calculation is developed in accordance with the AP-3.12 procedure, Calculations, and prepared in accordance with the ''Technical Work Plan For EBS Department Modeling FY 01 Work Activities'' (BSC 2001) which includes controls for the management of electronic data
IN-DRIFT MICROBIAL COMMUNITIES MODEL VALIDATION CALCULATIONS
International Nuclear Information System (INIS)
D.M. Jolley
2001-01-01
The objective and scope of this calculation is to create the appropriate parameter input for MING 1.0 (CSCI 30018 V1.0, CRWMS M andO 1998b) that will allow the testing of the results from the MING software code with both scientific measurements of microbial populations at the site and laboratory and with natural analogs to the site. This set of calculations provides results that will be used in model validation for the ''In-Drift Microbial Communities'' model (CRWMS M andO 2000) which is part of the Engineered Barrier System Department (EBS) process modeling effort that eventually will feed future Total System Performance Assessment (TSPA) models. This calculation is being produced to replace MING model validation output that is effected by the supersession of DTN M09909SPAMINGl.003 using its replacement DTN M00106SPAIDMO 1.034 so that the calculations currently found in the ''In-Drift Microbial Communities'' AMR (CRWMS M andO 2000) will be brought up to date. This set of calculations replaces the calculations contained in sections 6.7.2, 6.7.3 and Attachment I of CRWMS M andO (2000) As all of these calculations are created explicitly for model validation, the data qualification status of all inputs can be considered corroborative in accordance with AP-3.15Q. This work activity has been evaluated in accordance with the AP-2.21 procedure, ''Quality Determinations and Planning for Scientific, Engineering, and Regulatory Compliance Activities'', and is subject to QA controls (BSC 2001). The calculation is developed in accordance with the AP-3.12 procedure, Calculations, and prepared in accordance with the ''Technical Work Plan For EBS Department Modeling FY 01 Work Activities'' (BSC 200 1) which includes controls for the management of electronic data
Energy Technology Data Exchange (ETDEWEB)
Robinson, R C [Atlantic Nuclear Services Ltd. (Canada); Tran, F [Ontario Hydro, Pickering, ON (Canada). Pickering Generating Station
1996-12-31
A homogenization methodology for calculation of reactivity device incremental cross-sections has been developed using reaction rate conservation (RRC). A heterogeneous transport calculation of flux was utilised to produce the homogenized cross-sections for a finite difference two group diffusion code. The RRC cross-sections have been shown to improve significantly the prediction of reactivity worth for stainless steel adjuster rods installed in Pickering NGS reactors. (author). 10 refs., 3 tabs., 6 figs.
International Nuclear Information System (INIS)
Bondars, Kh.Ya.; Lapenas, A.A.
1981-01-01
We adapted or used on ES EhVM, operating under the control of OS ES, the currently most common algorithms for calculating neutron spectra from measured reaction rates. These programs, together with the neutron cross-section and spectrum libraries, are part of the computerized information system SAIPS. The present article descibes the basic mathematical concepts used in the algorithms of the SAIPS calculation programs
Modelling human behaviours and reactions under dangerous environment
Kang, J; Wright, D K; Qin, S F; Zhao, Y
2005-01-01
This paper describes the framework of a real-time simulation system to model human behavior and reactions in dangerous environments. The system utilizes the latest 3D computer animation techniques, combined with artificial intelligence, robotics and psychology, to model human behavior, reactions and decision making under expected/unexpected dangers in real-time in virtual environments. The development of the system includes: classification on the conscious/subconscious behaviors and reactions...
Hualien forced vibration calculation with a finite element model
International Nuclear Information System (INIS)
Wang, F.; Gantenbein, F.; Nedelec, M.; Duretz, Ch.
1995-01-01
The forced vibration tests of the Hualien mock-up were useful to validate finite element models developed for soil-structure interaction. In this paper the two sets of tests with and without backfill were analysed. the methods used are based on finite element modeling for the soil. Two approaches were considered: calculation of soil impedance followed by the calculation of the transfer functions with a model taking into account the superstructure and the impedance; direct calculation of the soil-structure transfer functions, with the soil and the structure being represented in the same model by finite elements. Blind predictions and post-test calculations are presented and compared with the test results. (author). 4 refs., 8 figs., 2 tabs
The accuracy of heavy ion optical model calculations
International Nuclear Information System (INIS)
Kozik, T.
1980-01-01
There is investigated in detail the sources and magnitude of numerical errors in heavy ion optical model calculations. It is shown on example of 20 Ne + 24 Mg scattering at Esub(LAB)=100 MeV. (author)
NLOM - a program for nonlocal optical model calculations
International Nuclear Information System (INIS)
Kim, B.T.; Kyum, M.C.; Hong, S.W.; Park, M.H.; Udagawa, T.
1992-01-01
A FORTRAN program NLOM for nonlocal optical model calculations is described. It is based on a method recently developed by Kim and Udagawa, which utilizes the Lanczos technique for solving integral equations derived from the nonlocal Schroedinger equation. (orig.)
Experimental evaluation of analytical penumbra calculation model for wobbled beams
International Nuclear Information System (INIS)
Kohno, Ryosuke; Kanematsu, Nobuyuki; Yusa, Ken; Kanai, Tatsuaki
2004-01-01
The goal of radiotherapy is not only to apply a high radiation dose to a tumor, but also to avoid side effects in the surrounding healthy tissue. Therefore, it is important for carbon-ion treatment planning to calculate accurately the effects of the lateral penumbra. In this article, for wobbled beams under various irradiation conditions, we focus on the lateral penumbras at several aperture positions of one side leaf of the multileaf collimator. The penumbras predicted by an analytical penumbra calculation model were compared with the measured results. The results calculated by the model for various conditions agreed well with the experimental ones. In conclusion, we found that the analytical penumbra calculation model could predict accurately the measured results for wobbled beams and it was useful for carbon-ion treatment planning to apply the model
PhreeqcRM: A reaction module for transport simulators based on the geochemical model PHREEQC
Parkhurst, David L.; Wissmeier, Laurin
2015-01-01
PhreeqcRM is a geochemical reaction module designed specifically to perform equilibrium and kinetic reaction calculations for reactive transport simulators that use an operator-splitting approach. The basic function of the reaction module is to take component concentrations from the model cells of the transport simulator, run geochemical reactions, and return updated component concentrations to the transport simulator. If multicomponent diffusion is modeled (e.g., Nernst–Planck equation), then aqueous species concentrations can be used instead of component concentrations. The reaction capabilities are a complete implementation of the reaction capabilities of PHREEQC. In each cell, the reaction module maintains the composition of all of the reactants, which may include minerals, exchangers, surface complexers, gas phases, solid solutions, and user-defined kinetic reactants.PhreeqcRM assigns initial and boundary conditions for model cells based on standard PHREEQC input definitions (files or strings) of chemical compositions of solutions and reactants. Additional PhreeqcRM capabilities include methods to eliminate reaction calculations for inactive parts of a model domain, transfer concentrations and other model properties, and retrieve selected results. The module demonstrates good scalability for parallel processing by using multiprocessing with MPI (message passing interface) on distributed memory systems, and limited scalability using multithreading with OpenMP on shared memory systems. PhreeqcRM is written in C++, but interfaces allow methods to be called from C or Fortran. By using the PhreeqcRM reaction module, an existing multicomponent transport simulator can be extended to simulate a wide range of geochemical reactions. Results of the implementation of PhreeqcRM as the reaction engine for transport simulators PHAST and FEFLOW are shown by using an analytical solution and the reactive transport benchmark of MoMaS.
A methodology for constructing the calculation model of scientific spreadsheets
Vos, de M.; Wielemaker, J.; Schreiber, G.; Wielinga, B.; Top, J.L.
2015-01-01
Spreadsheets models are frequently used by scientists to analyze research data. These models are typically described in a paper or a report, which serves as single source of information on the underlying research project. As the calculation workflow in these models is not made explicit, readers are
Reaction-diffusion models of decontamination
DEFF Research Database (Denmark)
Hjorth, Poul G.
A contaminant, which also contains a polymer is in the form of droplets on a solid surface. It is to be removed by the action of a decontaminant, which is applied in aqueous solution. The contaminant is only sparingly soluble in water, so the reaction mechanism is that it slowly dissolves...
Mathematical models for calculating radiation dose to the fetus
International Nuclear Information System (INIS)
Watson, E.E.
1992-01-01
Estimates of radiation dose from radionuclides inside the body are calculated on the basis of energy deposition in mathematical models representing the organs and tissues of the human body. Complex models may be used with radiation transport codes to calculate the fraction of emitted energy that is absorbed in a target tissue even at a distance from the source. Other models may be simple geometric shapes for which absorbed fractions of energy have already been calculated. Models of Reference Man, the 15-year-old (Reference Woman), the 10-year-old, the five-year-old, the one-year-old, and the newborn have been developed and used for calculating specific absorbed fractions (absorbed fractions of energy per unit mass) for several different photon energies and many different source-target combinations. The Reference woman model is adequate for calculating energy deposition in the uterus during the first few weeks of pregnancy. During the course of pregnancy, the embryo/fetus increases rapidly in size and thus requires several models for calculating absorbed fractions. In addition, the increases in size and changes in shape of the uterus and fetus result in the repositioning of the maternal organs and in different geometric relationships among the organs and the fetus. This is especially true of the excretory organs such as the urinary bladder and the various sections of the gastrointestinal tract. Several models have been developed for calculating absorbed fractions of energy in the fetus, including models of the uterus and fetus for each month of pregnancy and complete models of the pregnant woman at the end of each trimester. In this paper, the available models and the appropriate use of each will be discussed. (Author) 19 refs., 7 figs
A simple recipe for modeling reaction-rate in flows with turbulent-combustion
Girimaji, Sharath S.
1991-01-01
A computationally viable scheme to account for chemical reaction in turbulent flows is presented. The multivariate beta-pdf model for multiple scalar mixing forms the basis of this scheme. Using the model scalar joint pdf and a general form of the instantaneous reaction-rate, the unclosed chemical reaction terms are expressed as simple functions of scalar means and the turbulent scalar energy. The calculation procedure requires that the mean scalar equations and only one other transport equation - for the turbulent scalar energy - be solved.
Multi-criteria comparative evaluation of spallation reaction models
Andrianov, Andrey; Andrianova, Olga; Konobeev, Alexandr; Korovin, Yury; Kuptsov, Ilya
2017-09-01
This paper presents an approach to a comparative evaluation of the predictive ability of spallation reaction models based on widely used, well-proven multiple-criteria decision analysis methods (MAVT/MAUT, AHP, TOPSIS, PROMETHEE) and the results of such a comparison for 17 spallation reaction models in the presence of the interaction of high-energy protons with natPb.
International Nuclear Information System (INIS)
Han Yinlu; Shen Qingbiao; Zhang Zhengjun; Cai Chonghai
2005-01-01
The quality and reliability of the computational simulation of a macroscopic nuclear device are directly related to the quality of the underlying basic nuclear data. To meet these needs, according to advanced nuclear models that account for details of nuclear structure and the quantum nature of nuclear reaction and the experimental data of total, nonelastic, and elastic scattering cross sections, and elastic scattering angular distributions of Pb and its isotopes, all cross sections of neutron-induced reaction, angular distributions, energy spectra, especially the double-differential cross sections for neutron, proton, deuteron, triton, helium, and alpha emissions are calculated and analyzed for n + 204,206,207,208,nat Pb at incident neutron energies below 20 MeV by using the UNF nuclear model code. At neutron incident energies 20 n ≤ 250 MeV, MEND codes are used. Theoretical calculations are compared with existing experimental data and other evaluated data from ENDF/B-VI and JENDL-3
Ulmer, Christopher J.; Motta, Arthur T.
2017-11-01
The development of TEM-visible damage in materials under irradiation at cryogenic temperatures cannot be explained using classical rate theory modeling with thermally activated reactions since at low temperatures thermal reaction rates are too low. Although point defect mobility approaches zero at low temperature, the thermal spikes induced by displacement cascades enable some atom mobility as it cools. In this work a model is developed to calculate "athermal" reaction rates from the atomic mobility within the irradiation-induced thermal spikes, including both displacement cascades and electronic stopping. The athermal reaction rates are added to a simple rate theory cluster dynamics model to allow for the simulation of microstructure evolution during irradiation at cryogenic temperatures. The rate theory model is applied to in-situ irradiation of ZrC and compares well at cryogenic temperatures. The results show that the addition of the thermal spike model makes it possible to rationalize microstructure evolution in the low temperature regime.
Model for calculating the boron concentration in PWR type reactors
International Nuclear Information System (INIS)
Reis Martins Junior, L.L. dos; Vanni, E.A.
1986-01-01
A PWR boron concentration model has been developed for use with RETRAN code. The concentration model calculates the boron mass balance in the primary circuit as the injected boron mixes and is transported through the same circuit. RETRAN control blocks are used to calculate the boron concentration in fluid volumes during steady-state and transient conditions. The boron reactivity worth is obtained from the core concentration and used in RETRAN point kinetics model. A FSAR type analysis of a Steam Line Break Accident in Angra I plant was selected to test the model and the results obtained indicate a sucessfull performance. (Author) [pt
Sertić, Josip; Kozak, Dražan; Samardžić, Ivan
2014-01-01
The values of reaction forces in the boiler supports are the basis for the dimensioning of bearing steel structure of steam boiler. In this paper, the application of the method of equivalent stiffness of membrane wall is proposed for the calculation of reaction forces. The method of equalizing displacement, as the method of homogenization of membrane wall stiffness, was applied. On the example of "Milano" boiler, using the finite element method, the calculation of reactions in the supports for the real geometry discretized by the shell finite element was made. The second calculation was performed with the assumption of ideal stiffness of membrane walls and the third using the method of equivalent stiffness of membrane wall. In the third case, the membrane walls are approximated by the equivalent orthotropic plate. The approximation of membrane wall stiffness is achieved using the elasticity matrix of equivalent orthotropic plate at the level of finite element. The obtained results were compared, and the advantages of using the method of equivalent stiffness of membrane wall for the calculation of reactions in the boiler supports were emphasized.
Measurement and calculation of cross section for (p,x) reactions on natural Fe for 650 MeV protons
International Nuclear Information System (INIS)
Janczyszyn, J.; Pohorecki, W.; Domanska, G.; Loska, L.; Taczanowski, S.; Shvetsov, V.
2006-01-01
Cross sections for production of radionuclides in (p,x) reactions on natural iron were measured for protons of 650 ± 4 MeV with the use of HPGe gamma spectrometry and calculated with the MCNPX code. The determined cross section values were compared with the computed and other experimental ones
Directory of Open Access Journals (Sweden)
Josip Sertić
2014-01-01
Full Text Available The values of reaction forces in the boiler supports are the basis for the dimensioning of bearing steel structure of steam boiler. In this paper, the application of the method of equivalent stiffness of membrane wall is proposed for the calculation of reaction forces. The method of equalizing displacement, as the method of homogenization of membrane wall stiffness, was applied. On the example of “Milano” boiler, using the finite element method, the calculation of reactions in the supports for the real geometry discretized by the shell finite element was made. The second calculation was performed with the assumption of ideal stiffness of membrane walls and the third using the method of equivalent stiffness of membrane wall. In the third case, the membrane walls are approximated by the equivalent orthotropic plate. The approximation of membrane wall stiffness is achieved using the elasticity matrix of equivalent orthotropic plate at the level of finite element. The obtained results were compared, and the advantages of using the method of equivalent stiffness of membrane wall for the calculation of reactions in the boiler supports were emphasized.
Azofra, Luis Miguel; Alkorta, Ibon; Toro-Labbé, Alejandro; Elguero, José
2013-09-07
The mechanism of the S(N)2 model glycosylation reaction between ethanol, 1,2-ethanediol and methoxymethanol has been studied theoretically at the B3LYP/6-311+G(d,p) computational level. Three different types of reactions have been explored: (i) the exchange of hydroxyl groups between these model systems; (ii) the basic catalysis reactions by combination of the substrates as glycosyl donors (neutral species) and acceptors (enolate species); and (iii) the effect on the reaction profile of an explicit H2O molecule in the reactions considered in (ii). The reaction force, the electronic chemical potential and the reaction electronic flux have been characterized for the reaction path in each case. Energy calculations show that methoxymethanol is the worst glycosyl donor model among the ones studied here, while 1,2-ethanediol is the best, having the lowest activation barrier of 74.7 kJ mol(-1) for the reaction between this one and the ethanolate as the glycosyl acceptor model. In general, the presence of direct interactions between the atoms involved in the penta-coordinated TS increases the activation energies of the processes.
International Nuclear Information System (INIS)
Koning, A.
2008-01-01
Full text: Masses: Adopted Goriely HFB masses in TALYS as theoretical default instead of Moeller. Audi-Wapstra, Moeller and HFB masses tested formally with TALYS. Levels. Adopted latest discrete level update (2006) by Belgya (as sent by Capote) in TALYS. Tested with TALYS. Resonances. Adopted RIPL-2 D0 collection in TALYS. Tested by TALYS. Optical model. Coordinated Optical model segment for RIPL-3. Adopted Soukhovitskii CC potential as default for actinides. Covariances: Confirmed OMP parameter uncertainties from last meeting. Level density. Produced consistent set of level density parameters for CTM, BFM, GSM and HFM. Local models (per nucleus) and global models (systematics). With and without effective collective enhancement. Included and tested with TALYS Gamma-ray strength. Adopted Goriely HFB strength function tables as option (not default) in TALYS. Both formally tested and validated with TALYS. Fission. Adopted Sin-Capote WKB approximation in TALYS as option for fission calculations. Formally tested. RIPL-2/3 validation. Very extensive formal tests and validation procedures with TALYS. MONKEY code for random input files (has found RIPL errors in the past). Automatic comparison with all available EXFOR cross section data (for level density study). Started work on global parameter uncertainties (for covariances). SALTY nuclear data library (final version under construction): - 60 MeV n,g,p,d,t,h,a activation files for 1200 nuclides - 200 MeV n,g,p,d,t,h,a transport files for 250 nuclides RIPL is automatically being used by all TALYS users (and TALYS-related publications). TALYS-1.0 release in December 2007 (delay because of level densities). (author)
Variational RRKM calculation of thermal rate constant for C–H bond fission reaction of nitro methane
Directory of Open Access Journals (Sweden)
Afshin Taghva Manesh
2017-02-01
Full Text Available The present work provides quantitative results for the rate constants of unimolecular C–H bond fission reactions in the nitro methane at elevated temperatures up to 2000 K. In fact, there are three different hydrogen atoms in the nitro methane. The potential energy surface for each C–H bond fission reaction of nitro methane was investigated by ab initio calculations. The geometry and vibrational frequencies of the species involved in this process were optimized at the MP2 level of theory, using the cc-pvdz basis set. Since C–H bond fission channel is a barrierless reaction, we have used variational RRKM theory to predict rate coefficients. By means of calculated rate coefficients at different temperatures, the Arrhenius expression of the channel over the temperature range of 100–2000 K is k(T = 5.9E19∗exp(−56274.6/T.
Quantum chemical modeling of enzymatic reactions: the case of 4-oxalocrotonate tautomerase.
Sevastik, Robin; Himo, Fahmi
2007-12-01
The reaction mechanism of 4-oxalocrotonate tautomerase (4-OT) is studied using the density functional theory method B3LYP. This enzyme catalyzes the isomerisation of unconjugated alpha-keto acids to their conjugated isomers. Two different quantum chemical models of the active site are devised and the potential energy curves for the reaction are computed. The calculations support the proposed reaction mechanism in which Pro-1 acts as a base to shuttle a proton from the C3 to the C5 position of the substrate. The first step (proton transfer from C3 to proline) is shown to be the rate-limiting step. The energy of the charge-separated intermediate (protonated proline-deprotonated substrate) is calculated to be quite low, in accordance with measured pKa values. The results of the two models are used to evaluate the methodology employed in modeling enzyme active sites using quantum chemical cluster models.
A kinetic reaction model for biomass pyrolysis processes in Aspen Plus
International Nuclear Information System (INIS)
Peters, Jens F.; Banks, Scott W.; Bridgwater, Anthony V.; Dufour, Javier
2017-01-01
Highlights: • Predictive kinetic reaction model applicable to any lignocellulosic feedstock. • Calculates pyrolysis yields and product composition as function of reactor conditions. • Detailed modelling of product composition (33 model compounds for the bio-oil). • Good agreement with literature regarding yield curves and product composition. • Successful validation with pyrolysis experiments in bench scale fast pyrolysis rig. - Abstract: This paper presents a novel kinetic reaction model for biomass pyrolysis processes. The model is based on the three main building blocks of lignocellulosic biomass, cellulose, hemicellulose and lignin and can be readily implemented in Aspen Plus and easily adapted to other process simulation software packages. It uses a set of 149 individual reactions that represent the volatilization, decomposition and recomposition processes of biomass pyrolysis. A linear regression algorithm accounts for the secondary pyrolysis reactions, thus allowing the calculation of slow and intermediate pyrolysis reactions. The bio-oil is modelled with a high level of detail, using up to 33 model compounds, which allows for a comprehensive estimation of the properties of the bio-oil and the prediction of further upgrading reactions. After showing good agreement with existing literature data, our own pyrolysis experiments are reported for validating the reaction model. A beech wood feedstock is subjected to pyrolysis under well-defined conditions at different temperatures and the product yields and compositions are determined. Reproducing the experimental pyrolysis runs with the simulation model, a high coincidence is found for the obtained fraction yields (bio-oil, char and gas), for the water content and for the elemental composition of the pyrolysis products. The kinetic reaction model is found to be suited for predicting pyrolysis yields and product composition for any lignocellulosic biomass feedstock under typical pyrolysis conditions
DSMC Modeling of Flows with Recombination Reactions
2017-06-23
its exact analytic integration to provide equally simple temperature dependent reaction rate constant. This is mostly due to the discrete internal... discrete rotational mode may be replaced by its continuous analog, the vibrational mode cannot be simplified this way due to large energy spacing...Rogasinsky, “Analysis of the numerical techniques of the direct simulation Monte Carlo method in the rarefied gas dynamics,” Russ. J. Numer. Anal. Math
Model photo reaction centers via genetic engineering
Energy Technology Data Exchange (ETDEWEB)
Zhiyu Wang; DiMagno, T.J.; Popov, M.; Norris, J.R. [Argonne National Lab., IL (United States)]|[Chicago Univ., IL (United States). Dept. of Chemistry; Chikin Chan; Fleming, G. [Chicago Univ., IL (United States). Dept. of Chemistry; Jau Tang; Hanson, D.; Schiffer, M. [Argonne National Lab., IL (United States)
1992-12-31
A series of reaction centers of Rhodococcus capsulatus isolated from a set of mutated organisms modified by site-directed mutagenesis at residues M208 and L181 are described. Changes in the amino acid at these sites affect both the energetics of the systems as well as the chemical kinetics for the initial ET event. Two empirical relations among the different mutants for the reduction potential and the ET rate are presented.
Model photo reaction centers via genetic engineering
Energy Technology Data Exchange (ETDEWEB)
Zhiyu Wang; DiMagno, T.J.; Popov, M.; Norris, J.R. (Argonne National Lab., IL (United States) Chicago Univ., IL (United States). Dept. of Chemistry); Chikin Chan; Fleming, G. (Chicago Univ., IL (United States). Dept. of Chemistry); Jau Tang; Hanson, D.; Schiffer, M. (Argonne National Lab., IL (United States))
1992-01-01
A series of reaction centers of Rhodococcus capsulatus isolated from a set of mutated organisms modified by site-directed mutagenesis at residues M208 and L181 are described. Changes in the amino acid at these sites affect both the energetics of the systems as well as the chemical kinetics for the initial ET event. Two empirical relations among the different mutants for the reduction potential and the ET rate are presented.
International Nuclear Information System (INIS)
Woosley, S.; Fowler, W.A.
1977-09-01
CRSEC is a FORTRAN IV computer code designed for the efficient calculation of average nuclear cross sections in situations where a statistical theory of nuclear reactions is applicable and where compound nuclear formation is the dominant reaction mechanism. This code generates cross sections of roughly factor of 2 accuracy for incident particle energies in the range of 10 keV to 10 MeV for most target nuclei from magnesium to bismuth. Exceptions usually involve reactions that enter the compound nucleus at such a low energy that fewer than 10 levels are present in the ''energy window of interest.'' The incident particle must be a neutron, proton, or alpha particle, and only binary reactions resulting in the emission of a single n, p, α, or γ (cascade) are calculated. CRSEC is quite fast, a complete calculation of 12 different reactions over a grid of roughly 150 energy points and the generation of Maxwellian averaged rates taking about 30 seconds of CDC7600 time. Also the semi-empirical parameterization of nuclear properties contained in CRSEC is very general. Greater accuracy may be obtained, however, by furnishing specific low-lying excited states, level density parameterization, and nuclear strength functions. A more general version of CRSEC, called CRSECI, is available that conserves isospin properly in all reactions and allows the user to specify a given degree of isospin mixing in the highly excited states of the compound nucleus. Besides the cross section as a function of center-of-mass energy, CRSEC also generates the Maxwell--Boltzmann averaged thermonuclear reaction rate and temperature dependent nuclear partition function for a grid of temperatures from 10 8 to 10 10 0 K. Sections of this report describe in greater detail the physics employed in CRSEC and how to use the code. 2 tables
International Nuclear Information System (INIS)
Tachimori, Shoichi
1990-02-01
A mathematical model of chemical reactions with actinide elements: REACT code, was developed to simulate change of valency states of U, Pu and Np in the aqueous nitric acid solution. Twenty seven rate equations for the redox reactions involving some reductants, disproportionation reactions, and radiolytic growth and decay reaction of nitrous acid were programmed in the code . Eight numerical solution methods such as Porsing method to solve the rate equations were incorporated parallel as options depending on the characteristics of the reaction systems. The present report gives a description of the REACT code, e.g., chemical reactions and their rate equations, numerical solution methods, and some examples of the calculation results. A manual and a source file of the program was attached to the appendix. (author)
Microbial Communities Model Parameter Calculation for TSPA/SR
International Nuclear Information System (INIS)
D. Jolley
2001-01-01
This calculation has several purposes. First the calculation reduces the information contained in ''Committed Materials in Repository Drifts'' (BSC 2001a) to useable parameters required as input to MING V1.O (CRWMS M and O 1998, CSCI 30018 V1.O) for calculation of the effects of potential in-drift microbial communities as part of the microbial communities model. The calculation is intended to replace the parameters found in Attachment II of the current In-Drift Microbial Communities Model revision (CRWMS M and O 2000c) with the exception of Section 11-5.3. Second, this calculation provides the information necessary to supercede the following DTN: M09909SPAMING1.003 and replace it with a new qualified dataset (see Table 6.2-1). The purpose of this calculation is to create the revised qualified parameter input for MING that will allow ΔG (Gibbs Free Energy) to be corrected for long-term changes to the temperature of the near-field environment. Calculated herein are the quadratic or second order regression relationships that are used in the energy limiting calculations to potential growth of microbial communities in the in-drift geochemical environment. Third, the calculation performs an impact review of a new DTN: M00012MAJIONIS.000 that is intended to replace the currently cited DTN: GS9809083 12322.008 for water chemistry data used in the current ''In-Drift Microbial Communities Model'' revision (CRWMS M and O 2000c). Finally, the calculation updates the material lifetimes reported on Table 32 in section 6.5.2.3 of the ''In-Drift Microbial Communities'' AMR (CRWMS M and O 2000c) based on the inputs reported in BSC (2001a). Changes include adding new specified materials and updating old materials information that has changed
A model to calculate the burn of gadolinium in PWR
International Nuclear Information System (INIS)
Sannazzaro, L.R.
1983-01-01
A cell model to calculate the burnup of a PWR fuel element with gadolinium as a poison, projected by KWU, is presented. With the model proposed, the burn of the gadolinium isotopes is analyzed, as well as the effect of these isotopes in the fuel element behaviour. The results obtained with this cell model are compared with those obtained by a conventional cell model. (E.G.) [pt
batman: BAsic Transit Model cAlculatioN in Python
Kreidberg, Laura
2015-11-01
I introduce batman, a Python package for modeling exoplanet transit light curves. The batman package supports calculation of light curves for any radially symmetric stellar limb darkening law, using a new integration algorithm for models that cannot be quickly calculated analytically. The code uses C extension modules to speed up model calculation and is parallelized with OpenMP. For a typical light curve with 100 data points in transit, batman can calculate one million quadratic limb-darkened models in 30 seconds with a single 1.7 GHz Intel Core i5 processor. The same calculation takes seven minutes using the four-parameter nonlinear limb darkening model (computed to 1 ppm accuracy). Maximum truncation error for integrated models is an input parameter that can be set as low as 0.001 ppm, ensuring that the community is prepared for the precise transit light curves we anticipate measuring with upcoming facilities. The batman package is open source and publicly available at https://github.com/lkreidberg/batman .
Method for calculating the characteristics of nuclear reactions with composite particle
International Nuclear Information System (INIS)
Zelenskaya, N.S.
1978-01-01
The purpose of the lectures is to attempt to give a brief review of the present status of the theory of nuclear reactions involving composite particles (heavy ions, 6 Li, 7 Li, and 9 Be ions, α-particles). In order to analyze such reactions, one should employ and ''exact'' method of distorted waves with a finite radius of interaction. Since the zero radius approximation is valid only at low momentum transfer, its rejection immediately includes all possible transferred momenta and consequently, the reaction mechanisms different from the usual cluster stripping we shall discuss a sufficiently general formalism of the distorted waves method, which does not use additional assumptions about the smaliness of the region of interaction between particles and about the possible reaction mechanisms. We shall also discuss all physical simplifications introduced in specific particular codes and the ranges of their applicability will be established. (author)
Comparison of Calculation Models for Bucket Foundation in Sand
DEFF Research Database (Denmark)
Vaitkunaite, Evelina; Molina, Salvador Devant; Ibsen, Lars Bo
The possibility of fast and rather precise preliminary offshore foundation design is desirable. The ultimate limit state of bucket foundation is investigated using three different geotechnical calculation tools: [Ibsen 2001] an analytical method, LimitState:GEO and Plaxis 3D. The study has focused...... on resultant bearing capacity of variously embedded foundation in sand. The 2D models, [Ibsen 2001] and LimitState:GEO can be used for the preliminary design because they are fast and result in a rather similar bearing capacity calculation compared with the finite element models of Plaxis 3D. The 2D models...
Interacting boson model: Microscopic calculations for the mercury isotopes
Energy Technology Data Exchange (ETDEWEB)
Druce, C.H.; Pittel, S.; Barrett, B.R.; Duval, P.D.
1987-05-15
Microscopic calculations of the parameters of the proton--neutron interacting boson model (IBM-2) appropriate to the even Hg isotopes are reported. The calculations are based on the Otsuka--Arima--Iachello boson mapping procedure, which is briefly reviewed. Renormalization of the parameters due to exclusion of the l = 4 g boson is treated perturbatively. The calculations employ a semi-realistic shell-model Hamiltonian with no adjustable parameters. The calculated parameters of the IBM-2 Hamiltonian are used to generate energy spectra and electromagnetic transition probabilities, which are compared with experimental data and with the result of phenomenological fits. The overall agreement is reasonable with some notable exceptions, which are discussed. Particular attention is focused on the parameters of the Majorana interaction and on the F-spin character of low-lying levels. copyright 1987 Academic Press, Inc.
The interacting boson model: Microscopic calculations for the mercury isotopes
Druce, C. H.; Pittel, S.; Barrett, B. R.; Duval, P. D.
1987-05-01
Microscopic calculations of the parameters of the proton-neutron interacting boson model (IBM-2) appropriate to the even Hg isotopes are reported. The calculations are based on the Otsuka-Armia-Iachello boson mapping procedure, which is briefly reviewed. Renormalization of the parameters due to exclusion of the l=4 g boson is treated perturbatively. The calculations employ a semi-realistic shell-model Hamiltonian with no adjustable parameters. The calculated parameters of the IBM-2 Hamiltonian are used to generate energy spectra and electromagnetic transition probabilities, which are compared with experimental data and with the result of phenomenological fits. The overall agreement is reasonable with some notable exceptions, which are discussed. Particular attention is focused on the parameters of the Majorana interaction and on the F-spin character of low-lying levels.
Optimal Height Calculation and Modelling of Noise Barrier
Directory of Open Access Journals (Sweden)
Raimondas Grubliauskas
2011-04-01
Full Text Available Transport is one of the main sources of noise having a particularly strong negative impact on the environment. In the city, one of the best methods to reduce the spread of noise in residential areas is a noise barrier. The article presents noise reduction barrier adaptation with empirical formulas calculating and modelling noise distribution. The simulation of noise dispersion has been performed applying the CadnaA program that allows modelling the noise levels of various developments under changing conditions. Calculation and simulation is obtained by assessing the level of noise reduction using the same variables. The investigation results are presented as noise distribution isolines. The selection of a different height of noise barriers are the results calculated at the heights of 1, 4 and 15 meters. The level of noise reduction at the maximum overlap of data, calculation and simulation has reached about 10%.Article in Lithuanian
Calculation and evaluation of the activation cross sections for 187Re(n,2n)186m,gRe reactions
International Nuclear Information System (INIS)
Huang Xiaolong; Lu Hanlin; Zhou Chunmei
1998-01-01
The activation cross sections for 187 Re(n,2n) 186m,g Re reactions are calculated using UNF code. The calculations are in good agreement with the re-evaluated measured data. Finally the excitation function for 187 Re(n,2n) 186m,g Re reactions are evaluated and recommended based on present calculations and evaluated decay data
Energy Technology Data Exchange (ETDEWEB)
Lan, Shuiquan [Department of Mechanical Engineering, Eindhoven University of Technology, Den Dolech 2, 5612AZ Eindhoven (Netherlands); Zondag, Herbert [Department of Mechanical Engineering, Eindhoven University of Technology, Den Dolech 2, 5612AZ Eindhoven (Netherlands); Energy research Center of the Netherlands – ECN, P.O. Box 1, 1755ZG Petten (Netherlands); Steenhoven, Anton van [Department of Mechanical Engineering, Eindhoven University of Technology, Den Dolech 2, 5612AZ Eindhoven (Netherlands); Rindt, Camilo, E-mail: c.c.m.rindt@tue.nl [Department of Mechanical Engineering, Eindhoven University of Technology, Den Dolech 2, 5612AZ Eindhoven (Netherlands)
2015-12-10
Highlights: • Kinetics of Li{sub 2}SO{sub 4}·H{sub 2}O single crystals were modeled based on elementary processes. • Kinetics of nucleation and nuclei growth were studied by using optical microscopy. • A novel experiment was designed to visualize the reaction front into crystal bulk. • Fractional conversion was calculated and compared with TGA-experiments. - Abstract: Simulation of gas–solid reactions occurring in industrial processes requires a robust kinetic model to be applicable in a wide range of complicated reaction conditions. However, in literature it is often seen that even the same reaction under specific controlled conditions is interpreted with different kinetic models. In the present work, a phenomenological model based on nucleation and nuclei growth processes is presented to study the kinetics of the dehydration reaction of lithium sulfate monohydrate single crystals. The two elementary processes of the reaction, nucleation and nuclei growth, are characterized and quantified as a function of temperature by using optical microscopy experiments. The in-situ measured characteristics of the dehydration reaction provided confirmatory evidence that the rate of nucleation obeys an exponential law and the rate of nuclei growth is approximately constant. With knowledge acquired from the optical observations as inputs of the kinetic model, the fractional conversion of the dehydration reaction was calculated and compared with experimental results from thermogravimetric analysis (TGA). A satisfactory comparison was found both in isothermal and non-isothermal conditions. It is demonstrated that this knowledge-based model has a great potential to represent the gas–solid reaction kinetics in a wide range of process conditions regarding temperature, pressure and particle geometry.
Comprehensive nuclear model calculations: theory and use of the GNASH code
International Nuclear Information System (INIS)
Young, P.G.; Arthur, E.D.; Chadwick, M.B.
1998-01-01
The theory and operation of the nuclear reaction theory computer code GNASH is described, and detailed instructions are presented for code users. The code utilizes statistical Hauser-Feshbach theory with full angular momentum conservation and includes corrections for preequilibrium effects. This version is expected to be applicable for incident particle energies between 1 keV and 150 MeV and for incident photon energies to 140 MeV. General features of the code, the nuclear models that are utilized, input parameters needed to perform calculations, and the output quantities from typical problems are described in detail. A number of new features compared to previous versions are described in this manual, including the following: (1) inclusion of multiple preequilibrium processes, which allows the model calculations to be performed above 50 MeV; (2) a capability to calculate photonuclear reactions; (3) a method for determining the spin distribution of residual nuclei following preequilibrium reactions; and (4) a description of how preequilibrium spectra calculated with the FKK theory can be utilized (the 'FKK-GNASH' approach). The computational structure of the code and the subroutines and functions that are called are summarized as well. Two detailed examples are considered: 14-MeV neutrons incident on 93 Nb and 12-MeV neutrons incident on 238 U. The former example illustrates a typical calculation aimed at determining neutron, proton, and alpha emission spectra from 14-MeV reactions, and the latter example demonstrates use of the fission model in GNASH. Results from a variety of other cases are illustrated. (author)
Recoil corrected bag model calculations for semileptonic weak decays
International Nuclear Information System (INIS)
Lie-Svendsen, Oe.; Hoegaasen, H.
1987-02-01
Recoil corrections to various model results for strangeness changing weak decay amplitudes have been developed. It is shown that the spurious reference frame dependence of earlier calculations is reduced. The second class currents are generally less important than obtained by calculations in the static approximation. Theoretical results are compared to observations. The agreement is quite good, although the values for the Cabibbo angle obtained by fits to the decay rates are somewhat to large
Optical model calculations with the code ECIS95
Energy Technology Data Exchange (ETDEWEB)
Carlson, B V [Departamento de Fisica, Instituto Tecnologico da Aeronautica, Centro Tecnico Aeroespacial (Brazil)
2001-12-15
The basic features of elastic and inelastic scattering within the framework of the spherical and deformed nuclear optical models are discussed. The calculation of cross sections, angular distributions and other scattering quantities using J. Raynal's code ECIS95 is described. The use of the ECIS method (Equations Couplees en Iterations Sequentielles) in coupled-channels and distorted-wave Born approximation calculations is also reviewed. (author)
Realistic shell-model calculations for Sn isotopes
International Nuclear Information System (INIS)
Covello, A.; Andreozzi, F.; Coraggio, L.; Gargano, A.; Porrino, A.
1997-01-01
We report on a shell-model study of the Sn isotopes in which a realistic effective interaction derived from the Paris free nucleon-nucleon potential is employed. The calculations are performed within the framework of the seniority scheme by making use of the chain-calculation method. This provides practically exact solutions while cutting down the amount of computational work required by a standard seniority-truncated calculation. The behavior of the energy of several low-lying states in the isotopes with A ranging from 122 to 130 is presented and compared with the experimental one. (orig.)
International Nuclear Information System (INIS)
Konshin, V.A.
1995-01-01
Several nuclear model codes were applied to calculations of nuclear data in the energy region from 10 MeV to 1 GeV. At energies up to 100 MeV the nuclear theory code GNASH was used for nuclear data calculation for incident neutrons for 238 U, 233-236 U, 238-242 Pu, 237 Np, 232 Th, 241-243 Am and 242-247 Cm. At energies from 100 MeV to 1 GeV the intranuclear cascade exciton model including the fission process was applied to calculations of protons and neutrons with 233 U, 235 U, 238 U, 232 Th, 232 Pa, 237 Np, 238 Np, 239 Pu, 241 Am, 242 Am and 242-248 Cm. Determination of parameter systematics was a major effort in the present work that was aimed at improving the predictive capability of the models used. An emphasis was made on a simultaneous analysis of data for a variety of reaction channels for the nucleus considered, as well as of data that are available for nearby nuclei or other incident particles. Comparison with experimental data available on multiple reaction cross sections, isotope yields, fission cross sections, particle multiplicities, secondary particle spectra, and double differential cross sections indicates that the calculations reproduce the trends, and often the details, of the experimental data. (author)
International Nuclear Information System (INIS)
Konshin, V.A.
1995-06-01
Several nuclear model codes were applied to calculations of nuclear data in the energy region from 10MeV to 1GeV. At energies up to 100MeV the nuclear theory code GNASH was used for nuclear data calculation for neutrons incident for on 238 U, 233-236 U, 238-242 Pu, 237 Np, 232 Th, 241-243 Am and 242-247 Cm. At energies from 100MeV to 1GeV the intranuclear cascade exciton model including the fission process was applied to calculations of protons and neutrons with 233 U, 235 U, 238 U, 232 Th, 232 Pa, 237 Np, 238 Np, 239 Pu, 241 Am, 242 Am and 242-248 Cm. Determination of parameter systematics was a major effort in the present work that was aimed at improving the predictive capability of the models used. An emphasis was placed upon a simultaneous analysis of data for a variety of reaction channels for the nuclei considered, as well as of data that are available for nearby nuclei or for other incident particles. Comparisons with experimental data available on multiple reaction cross sections, isotope yields, fission cross sections, particle multiplicities, secondary particle spectra, and double differential cross sections indicate that the calculations reproduce the trends, and often the details, of the measurements data. (author) 82 refs
Approximate dynamic fault tree calculations for modelling water supply risks
International Nuclear Information System (INIS)
Lindhe, Andreas; Norberg, Tommy; Rosén, Lars
2012-01-01
Traditional fault tree analysis is not always sufficient when analysing complex systems. To overcome the limitations dynamic fault tree (DFT) analysis is suggested in the literature as well as different approaches for how to solve DFTs. For added value in fault tree analysis, approximate DFT calculations based on a Markovian approach are presented and evaluated here. The approximate DFT calculations are performed using standard Monte Carlo simulations and do not require simulations of the full Markov models, which simplifies model building and in particular calculations. It is shown how to extend the calculations of the traditional OR- and AND-gates, so that information is available on the failure probability, the failure rate and the mean downtime at all levels in the fault tree. Two additional logic gates are presented that make it possible to model a system's ability to compensate for failures. This work was initiated to enable correct analyses of water supply risks. Drinking water systems are typically complex with an inherent ability to compensate for failures that is not easily modelled using traditional logic gates. The approximate DFT calculations are compared to results from simulations of the corresponding Markov models for three water supply examples. For the traditional OR- and AND-gates, and one gate modelling compensation, the errors in the results are small. For the other gate modelling compensation, the error increases with the number of compensating components. The errors are, however, in most cases acceptable with respect to uncertainties in input data. The approximate DFT calculations improve the capabilities of fault tree analysis of drinking water systems since they provide additional and important information and are simple and practically applicable.
DEPENDENCE OF X-RAY BURST MODELS ON NUCLEAR REACTION RATES
Energy Technology Data Exchange (ETDEWEB)
Cyburt, R. H.; Keek, L.; Schatz, H. [National Superconducting Cyclotron Laboratory, Michigan State University, East Lansing, MI 48824 (United States); Amthor, A. M. [Department of Physics and Astronomy, Bucknell University, Lewisburg, PA 17837 (United States); Heger, A.; Meisel, Z.; Smith, K. [Joint Institute for Nuclear Astrophysics (JINA), Michigan State University, East Lansing, MI 48824 (United States); Johnson, E. [Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States)
2016-10-20
X-ray bursts are thermonuclear flashes on the surface of accreting neutron stars, and reliable burst models are needed to interpret observations in terms of properties of the neutron star and the binary system. We investigate the dependence of X-ray burst models on uncertainties in (p, γ ), ( α , γ ), and ( α , p) nuclear reaction rates using fully self-consistent burst models that account for the feedbacks between changes in nuclear energy generation and changes in astrophysical conditions. A two-step approach first identified sensitive nuclear reaction rates in a single-zone model with ignition conditions chosen to match calculations with a state-of-the-art 1D multi-zone model based on the Kepler stellar evolution code. All relevant reaction rates on neutron-deficient isotopes up to mass 106 were individually varied by a factor of 100 up and down. Calculations of the 84 changes in reaction rate with the highest impact were then repeated in the 1D multi-zone model. We find a number of uncertain reaction rates that affect predictions of light curves and burst ashes significantly. The results provide insights into the nuclear processes that shape observables from X-ray bursts, and guidance for future nuclear physics work to reduce nuclear uncertainties in X-ray burst models.
Analytically solvable models of reaction-diffusion systems
Energy Technology Data Exchange (ETDEWEB)
Zemskov, E P; Kassner, K [Institut fuer Theoretische Physik, Otto-von-Guericke-Universitaet, Universitaetsplatz 2, 39106 Magdeburg (Germany)
2004-05-01
We consider a class of analytically solvable models of reaction-diffusion systems. An analytical treatment is possible because the nonlinear reaction term is approximated by a piecewise linear function. As particular examples we choose front and pulse solutions to illustrate the matching procedure in the one-dimensional case.
Calculations of H+ + Cs→H(2s or 2p) + Cs+ reaction cross sections
International Nuclear Information System (INIS)
Valance, A.; Spiess, G.
1975-01-01
The H(2s) and H(2p) atom production cross-sections are calculated and compared with experimental results in the incident proton energy range 250-2400eV. The calculation method used involves a perturbation of the stationary molecular states, these adiabatic potentials being obtained from a pseudo-potential describing the core of cesium [fr
CALCULATION OF REACTION COMPLETENESS AND SUBSTANCE TRANSFORMATION AT WATER-COAL GASIFICATION
Directory of Open Access Journals (Sweden)
N. S. Nazarov
2007-01-01
Full Text Available Process of water-coal gasification is satisfactorily described by three thermal and chemical equations; using these equations composition of gasification product (water carbon monoxide gas has been calculated in accordance with a temperature. Results of the calculations are presented in the form of charts.
Comparison of the performance of net radiation calculation models
DEFF Research Database (Denmark)
Kjærsgaard, Jeppe Hvelplund; Cuenca, R.H.; Martinez-Cob, A.
2009-01-01
. The long-wave radiation models included a physically based model, an empirical model from the literature, and a new empirical model. Both empirical models used only solar radiation as required for meteorological input. The long-wave radiation models were used with model calibration coefficients from......Daily values of net radiation are used in many applications of crop-growth modeling and agricultural water management. Measurements of net radiation are not part of the routine measurement program at many weather stations and are commonly estimated based on other meteorological parameters. Daily...... values of net radiation were calculated using three net outgoing long-wave radiation models and compared to measured values. Four meteorological datasets representing two climate regimes, a sub-humid, high-latitude environment and a semi-arid mid-latitude environment, were used to test the models...
Constituent rearrangement model and large transverse momentum reactions
International Nuclear Information System (INIS)
Igarashi, Yuji; Imachi, Masahiro; Matsuoka, Takeo; Otsuki, Shoichiro; Sawada, Shoji.
1978-01-01
In this chapter, two models based on the constituent rearrangement picture for large p sub( t) phenomena are summarized. One is the quark-junction model, and the other is the correlating quark rearrangement model. Counting rules of the models apply to both two-body reactions and hadron productions. (author)
Evaluation of calculational and material models for concrete containment structures
International Nuclear Information System (INIS)
Dunham, R.S.; Rashid, Y.R.; Yuan, K.A.
1984-01-01
A computer code utilizing an appropriate finite element, material and constitutive model has been under development as a part of a comprehensive effort by the Electric Power Research Institute (EPRI) to develop and validate a realistic methodology for the ultimate load analysis of concrete containment structures. A preliminary evaluation of the reinforced and prestressed concrete modeling capabilities recently implemented in the ABAQUS-EPGEN code has been completed. This effort focuses on using a state-of-the-art calculational model to predict the behavior of large-scale reinforced concrete slabs tested under uniaxial and biaxial tension to simulate the wall of a typical concrete containment structure under internal pressure. This paper gives comparisons between calculations and experimental measurements for a uniaxially-loaded specimen. The calculated strains compare well with the measured strains in the reinforcing steel; however, the calculations gave diffused cracking patterns that do not agree with the discrete cracking observed in the experiments. Recommendations for improvement of the calculational models are given. (orig.)
Precipitates/Salts Model Calculations for Various Drift Temperature Environments
Energy Technology Data Exchange (ETDEWEB)
P. Marnier
2001-12-20
The objective and scope of this calculation is to assist Performance Assessment Operations and the Engineered Barrier System (EBS) Department in modeling the geochemical effects of evaporation within a repository drift. This work is developed and documented using procedure AP-3.12Q, Calculations, in support of ''Technical Work Plan For Engineered Barrier System Department Modeling and Testing FY 02 Work Activities'' (BSC 2001a). The primary objective of this calculation is to predict the effects of evaporation on the abstracted water compositions established in ''EBS Incoming Water and Gas Composition Abstraction Calculations for Different Drift Temperature Environments'' (BSC 2001c). A secondary objective is to predict evaporation effects on observed Yucca Mountain waters for subsequent cement interaction calculations (BSC 2001d). The Precipitates/Salts model is documented in an Analysis/Model Report (AMR), ''In-Drift Precipitates/Salts Analysis'' (BSC 2001b).
Test of distorted wave kinematic coupling approximation calculations for knockout reactions
International Nuclear Information System (INIS)
Jain, A.K.
1990-01-01
A test has been devised to check the validity of conventional distorted-wave impulse approximation (DWIA) treatment of knockout reactions. The conventional DWIA formalism separates the three-body final state Schroedinger equation for a knockout reaction into two two-body Schroedinger equations by assuming an asymptotic constant value for the three-body coupling term commonly known as the kinematic coupling approximation (KCA). In the test case, which consists of an extreme asymmetric situation where one of the distorting optical potentials is assumed to vanish, the three-body final state Schroedinger equation can be solved exactly as a product of two two-body solutions using one particular set of relative coordinates. Large influence of the three-body coupling term is seen in the comparison of the exact and KCA results for (α,2α) and (p,pα) knockout reactions when the distorting optical potentials are weakly absorbing
The models of internal dose calculation in ICRP
International Nuclear Information System (INIS)
Nakano, Takashi
1995-01-01
There are a lot discussions about internal dose calculation in ICRP. Many efforts are devoted to improvement in models and parameters. In this report, we discuss what kind of models and parameters are used in ICRP. Models are divided into two parts, the dosimetric model and biokinetic model. The former is a mathematical phantom model, and it is mainly developed in ORNL. The results are used in many researchers. The latter is a compartment model and it has a difficulty to decide the parameter values. They are not easy to estimate because of their age dependency. ICRP officially sets values at ages of 3 month, 1 year, 5 year, 10 year, 15 year and adult, and recommends to get values among ages by linear age interpolate. But it is very difficult to solve the basic equation with these values, so we calculate by use of computers. However, it has complex shame and needs long CPU time. We should make approximated equations. The parameter values include much uncertainty because of less experimental data, especially for a child. And these models and parameter values are for Caucasian. We should inquire whether they could correctly describe other than Caucasian. The body size affects the values of calculated SAF, and the differences of metabolism change the biokinetic pattern. (author)
Energy Technology Data Exchange (ETDEWEB)
Herbelin, J M; Cohen, N
1975-09-01
An analytical model for estimating the minimum requirements of a chemically pumped electronic laser is developed. From a knowledge of the basic spectroscopic and thermodynamic properties of a particular reaction, the model can quickly classify the system in accordance with the feasibility of generating stimulated emission at different possible wavelengths. Sample calculations of the reactions of barium atoms with nitrous oxide and nitrogen dioxide indicate that the model is sufficiently sensitive to distinguish between very similar systems and, therefore, should be useful in providing classification criteria in the search for a chemically pumped electronic laser.
Interactions of model biomolecules. Benchmark CC calculations within MOLCAS
Energy Technology Data Exchange (ETDEWEB)
Urban, Miroslav [Slovak University of Technology in Bratislava, Faculty of Materials Science and Technology in Trnava, Institute of Materials Science, Bottova 25, SK-917 24 Trnava, Slovakia and Department of Physical and Theoretical Chemistry, Faculty of Natural Scie (Slovakia); Pitoňák, Michal; Neogrády, Pavel; Dedíková, Pavlína [Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynská dolina, SK-842 15 Bratislava (Slovakia); Hobza, Pavel [Institute of Organic Chemistry and Biochemistry and Center for Complex Molecular Systems and biomolecules, Academy of Sciences of the Czech Republic, Prague (Czech Republic)
2015-01-22
We present results using the OVOS approach (Optimized Virtual Orbitals Space) aimed at enhancing the effectiveness of the Coupled Cluster calculations. This approach allows to reduce the total computer time required for large-scale CCSD(T) calculations about ten times when the original full virtual space is reduced to about 50% of its original size without affecting the accuracy. The method is implemented in the MOLCAS computer program. When combined with the Cholesky decomposition of the two-electron integrals and suitable parallelization it allows calculations which were formerly prohibitively too demanding. We focused ourselves to accurate calculations of the hydrogen bonded and the stacking interactions of the model biomolecules. Interaction energies of the formaldehyde, formamide, benzene, and uracil dimers and the three-body contributions in the cytosine – guanine tetramer are presented. Other applications, as the electron affinity of the uracil affected by solvation are also shortly mentioned.
Moreira, Cátia; Ramos, Maria J; Fernandes, Pedro Alexandrino
2016-06-27
This paper is devoted to the understanding of the reaction mechanism of mycobacterium tuberculosis glutamine synthetase (mtGS) with atomic detail, using computational quantum mechanics/molecular mechanics (QM/MM) methods at the ONIOM M06-D3/6-311++G(2d,2p):ff99SB//B3LYP/6-31G(d):ff99SB level of theory. The complete reaction undergoes a three-step mechanism: the spontaneous transfer of phosphate from ATP to glutamate upon ammonium binding (ammonium quickly loses a proton to Asp54), the attack of ammonia on phosphorylated glutamate (yielding protonated glutamine), and the deprotonation of glutamine by the leaving phosphate. This exothermic reaction has an activation free energy of 21.5 kcal mol(-1) , which is consistent with that described for Escherichia coli glutamine synthetase (15-17 kcal mol(-1) ). The participating active site residues have been identified and their role and energy contributions clarified. This study provides an insightful atomic description of the biosynthetic reaction that takes place in this enzyme, opening doors for more accurate studies for developing new anti-tuberculosis therapies. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Modeling Reaction Control System Effects on Mars Odyssey
National Research Council Canada - National Science Library
Hanna, Jill
2002-01-01
...) simulations to determine rotational motion of the spacecraft. The main objective of this study was to assess the reaction control system models and their effects on the atmospheric flight of Odyssey...
Stability Analysis of a Reaction-Diffusion System Modeling Atherogenesis
Ibragimov, Akif; Ritter, Laura; Walton, Jay R.
2010-01-01
This paper presents a linear, asymptotic stability analysis for a reaction-diffusionconvection system modeling atherogenesis, the initiation of atherosclerosis, as an inflammatory instability. Motivated by the disease paradigm articulated by Ross
A study on the hierarchy model of nuclear reactions
International Nuclear Information System (INIS)
Kitazoe, Yasuhiro; Sekiya, Tamotsu
1975-01-01
The application of the hierarchy model of nuclear reaction is discussed, and the hierarchy model means that the compound nucleus state is formed after several steps, at least, one step of reaction. This model was applied to the analysis of the observed cross sections of 235 U and some other elements. Neglecting exchange scattering effect, the equations for the total neutron cross section of 235 U were obtained. One of these equations describes explicitly the hierarchy of the transition from intermediate reaction state Xm into the compound nucleus state Xs, and another one describes the cross section averaged over an energy interval larger than the average level spacing of compound nucleus eigenvalues. The hierarchy of reaction mechanism was investigated in more detail, and the hierarchy model was applied to the case of unresolved energy region. It was not tried to evaluate the strength function in the mass region (A>140), since the effect of nuclear deformation was neglected in the task. (Iwase, T.)
International Nuclear Information System (INIS)
Berzonis, M.A.; Bondars, H.Ya.
1981-08-01
A brief description of the SAIPS software and the basic principles of its application is given. SAIPS contains programs needed to unfold spectra, libraries of neutron cross sections and reference spectra, and software for automatic calculation and for system maintenance. SAIPS offers the possibility of determining the reliability of an unfolded neutron spectrum and of planning measurements and calculations by varying different factors: the errors in the reaction rates, the errors in the cross sections used, the detector assembly, the unfolding programs, etc. SAIPS runs on the ES 1022 computer
Methods of neutron spectrum calculation from measured reaction velocities in SAIPS
International Nuclear Information System (INIS)
Berzonis, M.A.; Bondars, Kh.Ya.
1981-01-01
When a user (physicist) needs to perform calculations, he faces a number of problems: obtaining or generating calculation programs, comparing these programs, generating a library of reference spectra, study of calculated spectra and so on. This means routine work which is duplicated in many laboratories. To help solve these problems a computerized information system called SAIPS has been developed, some aspects of which are dealt with in references. The present paper gives a short description of data input into SAIPS and the basic principles of its utilization. SAIPS is based on the ES 1022 computer controlled by the operational system OS ES version 4.1. It contains the programs needed for unfolding spectra, neutron cross-section and reference spectrum libraries and the software for the main system and for computerized calculations
Formal modeling of a system of chemical reactions under uncertainty.
Ghosh, Krishnendu; Schlipf, John
2014-10-01
We describe a novel formalism representing a system of chemical reactions, with imprecise rates of reactions and concentrations of chemicals, and describe a model reduction method, pruning, based on the chemical properties. We present two algorithms, midpoint approximation and interval approximation, for construction of efficient model abstractions with uncertainty in data. We evaluate computational feasibility by posing queries in computation tree logic (CTL) on a prototype of extracellular-signal-regulated kinase (ERK) pathway.
Laminated materials with plastic interfaces: modeling and calculation
International Nuclear Information System (INIS)
Sandino Aquino de los Ríos, Gilberto; Castañeda Balderas, Rubén; Diaz Diaz, Alberto; Duong, Van Anh; Chataigner, Sylvain; Caron, Jean-François; Ehrlacher, Alain; Foret, Gilles
2009-01-01
In this paper, a model of laminated plates called M4-5N and validated in a previous paper is modified in order to take into account interlaminar plasticity by means of displacement discontinuities at the interfaces. These discontinuities are calculated by adapting a 3D plasticity model. In order to compute the model, a Newton–Raphson-like method is employed. In this method, two sub-problems are considered: one is linear and the other is non-linear. In the linear problem the non-linear equations of the model are linearized and the calculations are performed by making use of a finite element software. By iterating the resolution of each sub-problem, one obtains after convergence the solution of the global problem. The model is then applied to the problem of a double lap, adhesively bonded joint subjected to a tensile load. The adhesive layer is modeled by an elastic–plastic interface. The results of the M4-5N model are compared with those of a commercial finite element software. A good agreement between the two computation techniques is obtained and validates the non-linear calculations proposed in this paper. Finally, the numerical tool and a delamination criterion are applied to predict delamination onset in composite laminates
Use of results from microscopic methods in optical model calculations
International Nuclear Information System (INIS)
Lagrange, C.
1985-11-01
A concept of vectorization for coupled-channel programs based upon conventional methods is first presented. This has been implanted in our program for its use on the CRAY-1 computer. In a second part we investigate the capabilities of a semi-microscopic optical model involving fewer adjustable parameters than phenomenological ones. The two main ingredients of our calculations are, for spherical or well-deformed nuclei, the microscopic optical-model calculations of Jeukenne, Lejeune and Mahaux and nuclear densities from Hartree-Fock-Bogoliubov calculations using the density-dependent force D1. For transitional nuclei deformation-dependent nuclear structure wave functions are employed to weigh the scattering potentials for different shapes and channels [fr
International Nuclear Information System (INIS)
Singh, Vishal; Modi, Swati; Arumugam, P.
2017-01-01
Recent advancements in accelerator technology and polarized beams have created opportunities to study oriented collisions of deformed targets. We extend the Glauber model to calculate the interaction cross section for a spherical projectile and a deformed target at different orientation angles of the target. It has been found that the observed reaction cross sections of various systems at high energies can be reproduced with this model. We have used the relativistic mean field (RMF) theory to find the density distribution of nucleons in the projectile and target which are utilised in the Glauber model. We present the variation of interaction cross section of target and projectile with the orientation of deformed target
Precision calculations in supersymmetric extensions of the Standard Model
International Nuclear Information System (INIS)
Slavich, P.
2013-01-01
This dissertation is organized as follows: in the next chapter I will summarize the structure of the supersymmetric extensions of the standard model (SM), namely the MSSM (Minimal Supersymmetric Standard Model) and the NMSSM (Next-to-Minimal Supersymmetric Standard Model), I will provide a brief overview of different patterns of SUSY (supersymmetry) breaking and discuss some issues on the renormalization of the input parameters that are common to all calculations of higher-order corrections in SUSY models. In chapter 3 I will review and describe computations on the production of MSSM Higgs bosons in gluon fusion. In chapter 4 I will review results on the radiative corrections to the Higgs boson masses in the NMSSM. In chapter 5 I will review the calculation of BR(B → X s γ in the MSSM with Minimal Flavor Violation (MFV). Finally, in chapter 6 I will briefly summarize the outlook of my future research. (author)
International Nuclear Information System (INIS)
Fomin, Vitaliy N.; Gogol, Daniil B.; Rozhkovoy, Ivan E.; Ponomarev, Dmitriy L.
2017-01-01
This article provides a thermodynamic evaluation of the reactions of humic and fulvic acids in the process of malachite and azurite mineralogenesis. Semi-empirical methods AM/1, MNDO, PM3, PM5, PM6 and PM7 were used to compute the heat of formation, enthalpy and entropy for thermodynamic calculations of the reactions performed on the basis of Hess's law. It is shown that methods PM6 and PM7 in the MOPAC software package provide good compliance with experimental and calculated heats of formation for copper complexes and alkaline earth metal complexes with organic acids. It is found that the malachite and azurite formation processes involving humus complexing substances are thermodynamically possible. - Highlights: • Copper and alkali-earth metal complexes with humic and fulvic acids are considered. • Quantum chemical calculation of thermodynamics for the structures was performed. • Semi-empirical methods PM6 and PM7 provide best correlation for the properties. • Parameters of basic copper carbonate formation reactions were obtained by Hess's law. • Processes of malachite and azurite formation from humus complexes are possible.
Do calculated conflicts in microsimulation model predict number of crashes?
Dijkstra, Atze; Marchesini, Paula; Bijleveld, Frits; Kars, Vincent; Drolenga, Hans; Maarseveen, Martin Van
2010-01-01
A microsimulation model and its calculations are described, and the results that are subsequently used to determine indicators for traffic safety are presented. The method demonstrates which changes occur at the level of traffic flow (number of vehicles per section of road) and at the vehicle level
A shell-model calculation in terms of correlated subsystems
International Nuclear Information System (INIS)
Boisson, J.P.; Silvestre-Brac, B.
1979-01-01
A method for solving the shell-model equations in terms of a basis which includes correlated subsystems is presented. It is shown that the method allows drastic truncations of the basis to be made. The corresponding calculations are easy to perform and can be carried out rapidly
TTS-Polttopuu - cost calculation model for fuelwood
International Nuclear Information System (INIS)
Naett, H.; Ryynaenen, S.
1999-01-01
The TTS-Institutes's Forestry Department has developed a computer based cost-calculation model, 'TTS-Polttopuu', for the calculation of unit costs and resource needs in the harvesting systems for wood chips and split firewood. The model enables to determine the productivity and device cost per operating hour by each working stage of the harvesting system. The calculation model also enables the user to find out how changes in the productivity and cost bases of different harvesting chains influence the unit cost of the whole system. The harvesting chain includes the cutting of delimbed and non-delimbed fuelwood, forest haulage, road transportation, chipping and chopping of longwood at storage. This individually operating software was originally developed to serve research needs, but it also serves the needs of the forestry and agricultural education, training and extension as well as individual firewood producers. The system requirements for this cost calculation model are at least 486- level processor with the Windows 95/98 -operating system, 16 MB of memory (RAM) and 5 MB of available hard-disk. This development work was carried out in conjunction with the nation-wide BIOENERGY-research programme. (orig.)
Calculation of extreme wind atlases using mesoscale modeling. Final report
DEFF Research Database (Denmark)
Larsén, Xiaoli Guo; Badger, Jake
This is the final report of the project PSO-10240 "Calculation of extreme wind atlases using mesoscale modeling". The overall objective is to improve the estimation of extreme winds by developing and applying new methodologies to confront the many weaknesses in the current methodologies as explai...
Overview of models allowing calculation of activity coefficients
Energy Technology Data Exchange (ETDEWEB)
Jaussaud, C.; Sorel, C
2004-07-01
Activity coefficients must be estimated to accurately quantify the extraction equilibrium involved in spent fuel reprocessing. For these calculations, binary data are required for each electrolyte over a concentration range sometimes exceeding the maximum solubility. The activity coefficients must be extrapolated to model the behavior of binary supersaturated aqueous solution. According to the bibliography, the most suitable models are based on the local composition concept. (authors)
Gruden, Maja; Andjeklović, Ljubica; Jissy, Akkarapattiakal Kuriappan; Stepanović, Stepan; Zlatar, Matija; Cui, Qiang; Elstner, Marcus
2017-09-30
Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
Computational comparison of quantum-mechanical models for multistep direct reactions
International Nuclear Information System (INIS)
Koning, A.J.; Akkermans, J.M.
1993-01-01
We have carried out a computational comparison of all existing quantum-mechanical models for multistep direct (MSD) reactions. The various MSD models, including the so-called Feshbach-Kerman-Koonin, Tamura-Udagawa-Lenske and Nishioka-Yoshida-Weidenmueller models, have been implemented in a single computer system. All model calculations thus use the same set of parameters and the same numerical techniques; only one adjustable parameter is employed. The computational results have been compared with experimental energy spectra and angular distributions for several nuclear reactions, namely, 90 Zr(p,p') at 80 MeV, 209 Bi(p,p') at 62 MeV, and 93 Nb(n,n') at 25.7 MeV. In addition, the results have been compared with the Kalbach systematics and with semiclassical exciton model calculations. All quantum MSD models provide a good fit to the experimental data. In addition, they reproduce the systematics very well and are clearly better than semiclassical model calculations. We furthermore show that the calculated predictions do not differ very strongly between the various quantum MSD models, leading to the conclusion that the simplest MSD model (the Feshbach-Kerman-Koonin model) is adequate for the analysis of experimental data
Modeling and Simulation of Claus Unit Reaction Furnace
Directory of Open Access Journals (Sweden)
Maryam Pahlavan
2016-01-01
Full Text Available Reaction furnace is the most important part of the Claus sulfur recovery unit and its performance has a significant impact on the process efficiency. Too many reactions happen in the furnace and their kinetics and mechanisms are not completely understood; therefore, modeling reaction furnace is difficult and several works have been carried out on in this regard so far. Equilibrium models are commonly used to simulate the furnace, but the related literature states that the outlet of furnace is not in equilibrium and the furnace reactions are controlled by kinetic laws; therefore, in this study, the reaction furnace is simulated by a kinetic model. The predicted outlet temperature and concentrations by this model are compared with experimental data published in the literature and the data obtained by PROMAX V2.0 simulator. The results show that the accuracy of the proposed kinetic model and PROMAX simulator is almost similar, but the kinetic model used in this paper has two importance abilities. Firstly, it is a distributed model and can be used to obtain the temperature and concentration profiles along the furnace. Secondly, it is a dynamic model and can be used for analyzing the transient behavior and designing the control system.
Cellular automaton model of coupled mass transport and chemical reactions
International Nuclear Information System (INIS)
Karapiperis, T.
1994-01-01
Mass transport, coupled with chemical reactions, is modelled as a cellular automaton in which solute molecules perform a random walk on a lattice and react according to a local probabilistic rule. Assuming molecular chaos and a smooth density function, we obtain the standard reaction-transport equations in the continuum limit. The model is applied to the reactions a + b ↔c and a + b →c, where we observe interesting macroscopic effects resulting from microscopic fluctuations and spatial correlations between molecules. We also simulate autocatalytic reaction schemes displaying spontaneous formation of spatial concentration patterns. Finally, we propose and discuss the limitations of a simple model for mineral-solute interaction. (author) 5 figs., 20 refs
Shell model calculations for stoichiometric Na β-alumina
International Nuclear Information System (INIS)
Wang, J.C.
1985-01-01
Walker and Catlow recently reported the results of their shell model calculations for the structure and transport of Na β-alumina (Naβ). The main computer programs used by Walker and Catlow for their calculations are PLUTO and HADES III. The latter, a recent version of HADES II written for cubic crystals, is believed to be applicable to defects in crystals of both cubic and hexagonal symmetry. PLUTO is usually used in calculating properties of perfect crystals before defects are introduced into the structure. Walker and Catlow claim that, in some respects, their models are superior to those of Wang et al. Yet, their results are quite different from those observed experimentally. In this work these differences are investigated by using a computer program designed to calculate lattice energies for s Naβ using the same shell model parameters adopted by Walker and Catlow. The core and shell positions of all ions, as well as the lattice parameters, were fully relaxed. The calculated energy difference between aBR and BR sites (0.33 eV) is about twice as large as that reported by Walker and Catlow. The present results also show that the relaxed oxygen ion positions next to the conduction plane in this case are displaced from their observed sites reported. When the core-shell spring constant of the oxygen ion was adjusted to minimize these displacements, the above-mentioned energy difference increased to about 0.56 eV. These results cast doubt on the fluid conduction plane structure suggested by Walker and Catlow and on the defect structure and activation energy obtained from their calculations
Cluster model calculations of alpha decays across the periodic table
International Nuclear Information System (INIS)
Merchant, A.C.; Buck, B.
1988-10-01
The cluster model of Buck, Dover and Vary has been used to calculate partial widths for alpha decay from the ground states of all nuclei for which experimental measurements exist. The cluster-core potential is represented by a simple three-parameter form having fixed diffuseness, a radius which scales as A 1/3 and a depth which is adjusted to fit the Q-value of the particular decay. The calculations yield excellent agreement with the vast majority of the available data, and some typical examples are presented. (author) [pt
Modelling and parallel calculation of a kinetic boundary layer
International Nuclear Information System (INIS)
Perlat, Jean Philippe
1998-01-01
This research thesis aims at addressing reliability and cost issues in the calculation by numeric simulation of flows in transition regime. The first step has been to reduce calculation cost and memory space for the Monte Carlo method which is known to provide performance and reliability for rarefied regimes. Vector and parallel computers allow this objective to be reached. Here, a MIMD (multiple instructions, multiple data) machine has been used which implements parallel calculation at different levels of parallelization. Parallelization procedures have been adapted, and results showed that parallelization by calculation domain decomposition was far more efficient. Due to reliability issue related to the statistic feature of Monte Carlo methods, a new deterministic model was necessary to simulate gas molecules in transition regime. New models and hyperbolic systems have therefore been studied. One is chosen which allows thermodynamic values (density, average velocity, temperature, deformation tensor, heat flow) present in Navier-Stokes equations to be determined, and the equations of evolution of thermodynamic values are described for the mono-atomic case. Numerical resolution of is reported. A kinetic scheme is developed which complies with the structure of all systems, and which naturally expresses boundary conditions. The validation of the obtained 14 moment-based model is performed on shock problems and on Couette flows [fr
Diffusion theory model for optimization calculations of cold neutron sources
International Nuclear Information System (INIS)
Azmy, Y.Y.
1987-01-01
Cold neutron sources are becoming increasingly important and common experimental facilities made available at many research reactors around the world due to the high utility of cold neutrons in scattering experiments. The authors describe a simple two-group diffusion model of an infinite slab LD 2 cold source. The simplicity of the model permits to obtain an analytical solution from which one can deduce the reason for the optimum thickness based solely on diffusion-type phenomena. Also, a second more sophisticated model is described and the results compared to a deterministic transport calculation. The good (particularly qualitative) agreement between the results suggests that diffusion theory methods can be used in parametric and optimization studies to avoid the generally more expensive transport calculations
Classical kinematic model for direct reactions of oriented reagents
International Nuclear Information System (INIS)
Schechter, I.; Prisant, M.G.; Levine, R.D.
1987-01-01
A simple kinematic model based on the concept of an orientation-dependent critical configuration for reaction is introduced and applied. The model serves two complementary purposes. In the predictive mode the model provides an easily implemented procedure for computing the reactivity of oriented reagents (including those actually amenable to measure) from a given potential energy surface. The predictions of the model are compared against classical trajectory results for the H + D 2 reaction. By use of realistic potential energy surfaces the model is applied to the Li + HF and O + HCl reactions where the HX molecules are pumped by a polarized laser. A given classical trajectory is deemed reactive or not according to whether it can surmount the barrier at that particular orientation. The essential difference with the model of Levine and Bernstein is that the averaging over initial conditions is performed by using a Monte Carlo integration. One can therefore use the correct orientation-dependent shape (and not only height) of the barrier to reaction and, furthermore, use oriented or aligned reagents. Since the only numerical step is a Monte Carlo sampling of initial conditions, very many trajectories can be run. This suffices to determine the reaction cross section for different initial conditions. To probe the products, they have employed the kinematic approach of Elsum and Gordon. The result is a model where, under varying initial conditions, examining final-state distributions or screening different potential energy surfaces can be efficiently carried out
Calculation of autoionization positions and widths with applications to Penning ionization reactions
International Nuclear Information System (INIS)
Isaacson, A.D.
1978-08-01
Using an approximate evaluation of Miller's golden rule formula to calculate autoionization widths which allows for the consideration only of L 2 functions, the positions and lifetimes of the lowest 1 , 3 P autoionizing states of He have been obtained to reasonable accuracy. This method has been extended to molecular problems, and the ab initio configuration interaction potential energy and width surfaces for the He(2 3 S) + H 2 system have been obtained. Quantum mechanical close-coupling calculations of ionization cross sections using the complex V* - (i/2) GAMMA-potential have yielded rate constants in good agreement with the experimental results of Lindinger, et al. The potential energy surface of the He(2 1 S) + H 2 system has also been obtained and exhibits not only a high degree of anisotropy, but also contains a relative maximum for a perpendicular (C 2 /sub v/) approach which appears to arise from s-p hybridization of the outer He orbital. However, similar ab initio calculations on the He(2 1 S) + Ar system do not show such anomalous structure. In addition, the complex poles of the S-matrix (Siegert eigenvalues) were calculated for several autoionizing states of He and H - , with encouraging results even for quite modest basis sets. This method was extended to molecular problems, and results obtained for the He(2 3 S) + H and He(2 1 S) + H systems. 75 references
Calculations of physical and chemical reactions with DNA in aqueous solution from Auger cascades
International Nuclear Information System (INIS)
Wright, H.A.; Hamm, R.N.; Turner, J.E.; Howell, R.W.; Rao, D.V.; Sastry, K.S.R.
1989-01-01
Monte Carlo calculations are performed of the physical and chemical interactions in liquid water by electrons produced during Auger cascades resulting from the decay of various radionuclides. Estimates are also made of the number of direct physical and indirect chemical interactions that would be produced on DNA located near the decay site. 13 refs., 8 figs
Data and software for calculating neutron spectra from measured reaction rates
International Nuclear Information System (INIS)
Berzonis, M.A.; Bonbars, Kh.Ya.
1981-01-01
The information system SAIPS is presented, which allows the automated calculation of neutron spectra and the use of cross section libraries on EC type computers. The following programmes can be applied: SAND II, WINDOWS, CRYSTAL BALL, RFSP JUEL, etc. The system includes both cross section libraries established by means of the code mentioned and libraries recommended by several laboratories. (author)
Ng, Maggie; Mok, Daniel K W; Lee, Edmond P F; Dyke, John M
2015-03-21
The reaction between atomic chlorine (Cl) and methyl nitrate (CH3ONO2) is significant in the atmosphere, as Cl is a key oxidant, especially in the marine boundary layer, and alkyl nitrates are important nitrogen-containing organic compounds, which are temporary reservoirs of the reactive nitrogen oxides NO, NO2 and NO3 (NOx). Four reaction channels HCl + CH2ONO2, CH3OCl + NO2, CH3Cl + NO3 and CH3O + ClNO2 were considered. The major channel is found to be the H abstraction channel, to give the products HCl + CH2ONO2. For all channels, geometry optimization and frequency calculations were carried out at the M06-2X/6-31+G** level, while relative electronic energies were improved to the UCCSD(T*)-F12/CBS level. The reaction barrier (ΔE(‡)0K) and reaction enthalpy (ΔH(RX)298K) of the H abstraction channel were computed to be 0.61 and -2.30 kcal mol(-1), respectively, at the UCCSD(T*)-F12/CBS//M06-2X/6-31+G** level. Reaction barriers (ΔE(‡)0K) for the other channels are more positive and these pathways do not contribute to the overall reaction rate coefficient in the temperature range considered (200-400 K). Rate coefficients were calculated for the H-abstraction channel at various levels of variational transition state theory (VTST) including tunnelling. Recommended ICVT/SCT rate coefficients in the temperature range 200-400 K are presented for the first time for this reaction. The values obtained in the 200-300 K region are particularly important as they will be valuable for atmospheric modelling calculations involving reactions with methyl nitrate. The implications of the results to atmospheric chemistry are discussed. Also, the enthalpies of formation, ΔHf,298K, of CH3ONO2 and CH2ONO2 were computed to be -29.7 and 19.3 kcal mol(-1), respectively, at the UCCSD(T*)-F12/CBS level.
Study of nickel nuclei by (p,d) and (p,t) reactions. Shell model interpretation
International Nuclear Information System (INIS)
Kong-A-Siou, D.-H.
1975-01-01
The experimental techniques employed at the Nuclear Science Institute (Grenoble) and at Michigan State University are described. The development of the transition amplitude calculation of the one-or two-nucleon transfer reactions is described first, after which the principle of shell model calculations is outlined. The choices of configuration space and two-body interactions are discussed. The DWBA method of analysis is studied in more detail. The effects of different approximations and the influence of the parameters are examined. Special attention is paid to the j-dependence of the form of the angular distributions, on effect not explained in the standard DWBA framework. The results are analysed and a large section is devoted to a comparative study of the experimental results obtained and those from other nuclear reactions. The spectroscopic data obtained are compared with the results of shell model calculations [fr
Thermal neutron dose calculations in a brain phantom from 7Li(p,n) reaction based BNCT setup
International Nuclear Information System (INIS)
Elshahat, B.A.; Naqvi, A.A.; Maalej, N.; Abdallah, Khalid
2006-01-01
Monte Carlo simulations were carried out to calculate neutron dose in a brain phantom from a 7 Li(p,n) reaction based setup utilizing a high density polyethylene moderator with graphite reflector. The dimensions of the moderator and the reflector were optimized through optimization of epithermal /(fast +thermal) neutron intensity ratio as a function of geometric parameters of the setup. Results of our calculation showed the capability of our setup to treat the tumor within 4 cm of the head surface. The calculated Peak Therapeutic Ratio for the setup was found to be 2.15. With further improvement in the moderator design and brain phantom irradiation arrangement, the setup capabilities can be improved to reach further deep-seated tumor. (author)
Fisher, Ian; Kastl, George; Sathasivan, Arumugam
2017-11-15
Accurate modelling of chlorine concentrations throughout a drinking water system needs sound mathematical descriptions of decay mechanisms in bulk water and at pipe walls. Wall-reaction rates along pipelines in three different systems were calculated from differences between field chlorine profiles and accurately modelled bulk decay. Lined pipes with sufficiently large diameters (>500 mm) and higher chlorine concentrations (>0.5 mg/L) had negligible wall-decay rates, compared with bulk-decay rates. Further downstream, wall-reaction rate consistently increased (peaking around 0.15 mg/dm 2 /h) as chlorine concentration decreased, until mass-transport to the wall was controlling wall reaction. These results contradict wall-reaction models, including those incorporated in the EPANET software, which assume wall decay is of either zero-order (constant decay rate) or first-order (wall-decay rate reduces with chlorine concentration). Instead, results are consistent with facilitation of the wall reaction by biofilm activity, rather than surficial chemical reactions. A new model of wall reaction combines the effect of biofilm activity moderated by chlorine concentration and mass-transport limitation. This wall reaction model, with an accurate bulk chlorine decay model, is essential for sufficiently accurate prediction of chlorine residuals towards the end of distribution systems and therefore control of microbial contamination. Implementing this model in EPANET-MSX (or similar) software enables the accurate chlorine modelling required for improving disinfection strategies in drinking water networks. New insight into the effect of chlorine on biofilm can also assist in controlling biofilm to maintain chlorine residuals. Copyright © 2017 Elsevier Ltd. All rights reserved.
A priori modeling of chemical reactions on computational grid platforms: Workflows and data models
International Nuclear Information System (INIS)
Rampino, S.; Monari, A.; Rossi, E.; Evangelisti, S.; Laganà, A.
2012-01-01
Graphical abstract: The quantum framework of the Grid Empowered Molecular Simulator GEMS assembled on the European Grid allows the ab initio evaluation of the dynamics of small systems starting from the calculation of the electronic properties. Highlights: ► The grid based GEMS simulator accurately models small chemical systems. ► Q5Cost and D5Cost file formats provide interoperability in the workflow. ► Benchmark runs on H + H 2 highlight the Grid empowering. ► O + O 2 and N + N 2 calculated k (T)’s fall within the error bars of the experiment. - Abstract: The quantum framework of the Grid Empowered Molecular Simulator GEMS has been assembled on the segment of the European Grid devoted to the Computational Chemistry Virtual Organization. The related grid based workflow allows the ab initio evaluation of the dynamics of small systems starting from the calculation of the electronic properties. Interoperability between computational codes across the different stages of the workflow was made possible by the use of the common data formats Q5Cost and D5Cost. Illustrative benchmark runs have been performed on the prototype H + H 2 , N + N 2 and O + O 2 gas phase exchange reactions and thermal rate coefficients have been calculated for the last two. Results are discussed in terms of the modeling of the interaction and advantages of using the Grid is highlighted.
Kinetic mechanism for modeling of electrochemical reactions.
Cervenka, Petr; Hrdlička, Jiří; Přibyl, Michal; Snita, Dalimil
2012-04-01
We propose a kinetic mechanism of electrochemical interactions. We assume fast formation and recombination of electron donors D- and acceptors A+ on electrode surfaces. These mediators are continuously formed in the electrode matter by thermal fluctuations. The mediators D- and A+, chemically equivalent to the electrode metal, enter electrochemical interactions on the electrode surfaces. Electrochemical dynamics and current-voltage characteristics of a selected electrochemical system are studied. Our results are in good qualitative agreement with those given by the classical Butler-Volmer kinetics. The proposed model can be used to study fast electrochemical processes in microsystems and nanosystems that are often out of the thermal equilibrium. Moreover, the kinetic mechanism operates only with the surface concentrations of chemical reactants and local electric potentials, which facilitates the study of electrochemical systems with indefinable bulk.
Hybrid Reduced Order Modeling Algorithms for Reactor Physics Calculations
Bang, Youngsuk
Reduced order modeling (ROM) has been recognized as an indispensable approach when the engineering analysis requires many executions of high fidelity simulation codes. Examples of such engineering analyses in nuclear reactor core calculations, representing the focus of this dissertation, include the functionalization of the homogenized few-group cross-sections in terms of the various core conditions, e.g. burn-up, fuel enrichment, temperature, etc. This is done via assembly calculations which are executed many times to generate the required functionalization for use in the downstream core calculations. Other examples are sensitivity analysis used to determine important core attribute variations due to input parameter variations, and uncertainty quantification employed to estimate core attribute uncertainties originating from input parameter uncertainties. ROM constructs a surrogate model with quantifiable accuracy which can replace the original code for subsequent engineering analysis calculations. This is achieved by reducing the effective dimensionality of the input parameter, the state variable, or the output response spaces, by projection onto the so-called active subspaces. Confining the variations to the active subspace allows one to construct an ROM model of reduced complexity which can be solved more efficiently. This dissertation introduces a new algorithm to render reduction with the reduction errors bounded based on a user-defined error tolerance which represents the main challenge of existing ROM techniques. Bounding the error is the key to ensuring that the constructed ROM models are robust for all possible applications. Providing such error bounds represents one of the algorithmic contributions of this dissertation to the ROM state-of-the-art. Recognizing that ROM techniques have been developed to render reduction at different levels, e.g. the input parameter space, the state space, and the response space, this dissertation offers a set of novel
International Nuclear Information System (INIS)
Dulieu, P.
1967-11-01
There are no complete theory nor experimental data sufficient to predict exactly, in a systemic way, the slowing down power of any medium for any ion with any energy. However, in each case, the energy range can be divided in three areas, the low energiy range where the de/dx is an ascending energy function, the intermediate energy region where de/dx has a maximum, the high energy region where de/dx is a descending energy function. In practice, the code Irma 3 allows to obtain with a good precision de/dx for the protons, neutrons, tritons, alphas in any medium. For particles heavier than alpha it is better to use specific methods. In the case of calculating the yield of the (alpha, neutron) reaction in a UO 2 -PuO 2 fuel cell, the divergences of experimental origin, between the existing data lead to adopt a range a factor 1.7 on the yields [fr
TTS-Polttopuu - cost calculation model for fuelwood
International Nuclear Information System (INIS)
Naett, H.; Ryynaenen, S.
1998-01-01
The TTS-Institutes's Forestry Department has developed a computer based costcalculation model, 'TTS-Polttopuu', for the calculation of unit costs and resource needs in the harvesting systems for wood chips and split firewood. The model enables to determine the productivity and device cost per operating hour by each working stage of the harvesting system. The calculation model also enables the user to find out how changes in the productivity and cost bases of different harvesting chains influence the unit cost of the whole system. The harvesting chain includes the cutting of delimbed and non-delimbed fuelwood, forest haulage, road transportation chipping and chopping of longwood at storage. This individually operating software was originally developed to serve research needs, but it also serves the needs of the forestry and agricultural education, training and extension as well as individual firewood producers. The system requirements for this cost calculation model are at least 486-level processor with the Windows 95/98 -operating system, 16 MB of memory (RAM) and 5 MB of available hard-disk. This development work was carried out in conjunction with the nation-wide BIOENERGY Research Programme. (orig.)
The problem of reactivity and reaction-rate calculations for mixed graphite lattices
International Nuclear Information System (INIS)
Pitcher, H.H.W.
1963-05-01
The dependence of reactor physics quantities, such as η f and Pu239/U235 fission ratio, in a single cell on the environment of the cell, and the relationship of the reactivity of a mixed lattice to the reactivity of its components, in graphite-moderated reactors are investigated. In a particular case, a mixed lattice fuelled with uranium at 0 and 3000 MWD/Te showed at 8 cm. pitch a small but appreciable change (∼ 1%) in cell quantities, and at 25 cm. pitch a smaller change. It is found that the present method of calculating lattice reactivity, ignoring intercell effects, is probably adequate for standard-pitch metal-fuelled graphite-moderated systems. More general mixed-lattice systems, particularly if accurate values of cell quantities are required, may need special calculation techniques; these are discussed, and techniques adequate for most systems are presented. (author)
Calculations of dose distributions using a neural network model
International Nuclear Information System (INIS)
Mathieu, R; Martin, E; Gschwind, R; Makovicka, L; Contassot-Vivier, S; Bahi, J
2005-01-01
The main goal of external beam radiotherapy is the treatment of tumours, while sparing, as much as possible, surrounding healthy tissues. In order to master and optimize the dose distribution within the patient, dosimetric planning has to be carried out. Thus, for determining the most accurate dose distribution during treatment planning, a compromise must be found between the precision and the speed of calculation. Current techniques, using analytic methods, models and databases, are rapid but lack precision. Enhanced precision can be achieved by using calculation codes based, for example, on Monte Carlo methods. However, in spite of all efforts to optimize speed (methods and computer improvements), Monte Carlo based methods remain painfully slow. A newer way to handle all of these problems is to use a new approach in dosimetric calculation by employing neural networks. Neural networks (Wu and Zhu 2000 Phys. Med. Biol. 45 913-22) provide the advantages of those various approaches while avoiding their main inconveniences, i.e., time-consumption calculations. This permits us to obtain quick and accurate results during clinical treatment planning. Currently, results obtained for a single depth-dose calculation using a Monte Carlo based code (such as BEAM (Rogers et al 2003 NRCC Report PIRS-0509(A) rev G)) require hours of computing. By contrast, the practical use of neural networks (Mathieu et al 2003 Proceedings Journees Scientifiques Francophones, SFRP) provides almost instant results and quite low errors (less than 2%) for a two-dimensional dosimetric map
Investigation of Single Events Upsets in Silicon and GaAs Structures Using Reaction Calculations
1994-09-01
Cubed Corporation. The CREME (Cosmic-Ray-Effects on Microelectronics) (73) and the CRUP (Cos- mic Ray Upset Program) (74) are both from the Naval...knowledge, that is impossible to do in advance. The errors per bit day calculated using CREME and CRUP for a device exposed to Adams’ 90% worst-case...emitter junction was measured for alpha particles ion measurements and used in CREME (2) and CRUP from an Americium source in two ways: First, the (3
International Nuclear Information System (INIS)
Iwamoto, Yosuke; Satoh, Daiki; Hagiwara, Masayuki; Yashima, Hiroshi; Nakane, Yoshihiro; Tamii, Atsushi; Iwase, Hiroshi; Endo, Akira; Nakashima, Hiroshi; Sakamoto, Yukio; Hatanaka, Kichiji; Niita, Koji
2010-01-01
The neutron production cross-sections of carbon, iron, and gold targets with 140 MeV protons at 180 o were measured at the RCNP cyclotron facility. The time-of-flight technique was used to obtain the neutron energy spectra in the energy range above 1 MeV. The carbon and iron target results were compared with the experimental data from 113 MeV (p,xn) reactions at 150 o reported by Meier et al. Our data agreed well with them in spite of different incident energies and angles. Calculations were then performed using different intra-nuclear cascade models (Bertini, ISOBAR, and JQMD) implemented with PHITS code. The results calculated using the ISOBAR and JQMD models roughly agreed with the experimental iron and gold target data, but the Bertini could not reproduce the high-energy neutrons above 10 MeV.
Model for competitive binary and ternary ion-molecule reactions
International Nuclear Information System (INIS)
Herbst, E.
1985-01-01
A mechanism by which competitive binary and ternary ion-molecule reactions can occur is proposed. Calculations are undertaken for the specific system CH3(+) + NH3 + He which has been studied in the laboratory by Smith and Adams (1978), and the potential surface of which has been studied theoretically by Nobes and Radom (1983). It is shown that a potential-energy barrier in the exit channel prevents the rapid dissociation of collision complexes with large amounts of angular momentum and thereby allows collisional stabilization of the complexes. The calculated ternary-reaction rate coefficient is in good agreement with the experimental value, but a plot of the effective two-body rate coefficient of the ternary channel vs helium density does not quite show the observed saturation. 21 references
International Nuclear Information System (INIS)
Johnson, J.O.; Miller, L.F.; Kam, F.B.K.
1981-05-01
A neutronics model for the Oak Ridge National Laboratory Bulk Shielding Reactor (ORNL-SAR) was developed and verified by experimental measurements. A cross-section library was generated from the 218 group Master Library using the AMPX Block Code system. A series of one-, two-, and three-dimensional neutronics calculations were performed utilizing both transport and diffusion theory. Spectral comparison was made with 58 Ni(n,p) reaction. The results of the comparison between the calculational model and other experimental measurements showed agreement within 10% and therefore the model was determined to be adequate for calculating the neutron fluence for future irradiation experiments in the ORNL-BSR
Energy Technology Data Exchange (ETDEWEB)
Johnson, J.O.; Miller, L.F.; Kam, F.B.K.
1981-05-01
A neutronics model for the Oak Ridge National Laboratory Bulk Shielding Reactor (ORNL-SAR) was developed and verified by experimental measurements. A cross-section library was generated from the 218 group Master Library using the AMPX Block Code system. A series of one-, two-, and three-dimensional neutronics calculations were performed utilizing both transport and diffusion theory. Spectral comparison was made with /sup 58/Ni(n,p) reaction. The results of the comparison between the calculational model and other experimental measurements showed agreement within 10% and therefore the model was determined to be adequate for calculating the neutron fluence for future irradiation experiments in the ORNL-BSR.
Ridder, L.; Mulholland, A.; Rietjens, I.M.C.M.; Vervoort, J.
1999-01-01
The reaction pathway for the aromatic 3-hydroxylation of p-hydroxybenzoate by the reactive C4a-hydroperoxyflavin cofactor intermediate in p-hydroxybenzoate hydroxylase (PHBH) has been investigated by a combined quantum mechanical and molecular mechanical (QM/MM) method. A structural model for the
Exciton model and quantum molecular dynamics in inclusive nucleon-induced reactions
International Nuclear Information System (INIS)
Bevilacqua, Riccardo; Pomp, Stephan; Watanabe, Yukinobu
2011-01-01
We compared inclusive nucleon-induced reactions with two-component exciton model calculations and Kalbach systematics; these successfully describe the production of protons, whereas fail to reproduce the emission of composite particles, generally overestimating it. We show that the Kalbach phenomenological model needs to be revised for energies above 90 MeV; agreement improves introducing a new energy dependence for direct-like mechanisms described by the Kalbach model. Our revised model calculations suggest multiple preequilibrium emission of light charged particles. We have also compared recent neutron-induced data with quantum molecular dynamics (QMD) calculations complemented by the surface coalescence model (SCM); we observed that the SCM improves the predictive power of QMD. (author)
Model and calculation of in situ stresses in anisotropic formations
Energy Technology Data Exchange (ETDEWEB)
Yuezhi, W.; Zijun, L.; Lixin, H. [Jianghan Petroleum Institute, (China)
1997-08-01
In situ stresses in transversely isotropic material in relation to wellbore stability have been investigated. Equations for three horizontal in- situ stresses and a new formation fracture pressure model were described, and the methodology for determining the elastic parameters of anisotropic rocks in the laboratory was outlined. Results indicate significantly smaller differences between theoretically calculated pressures and actual formation pressures than results obtained by using the isotropic method. Implications for improvements in drilling efficiency were reviewed. 13 refs., 6 figs.
Perturbation theory instead of large scale shell model calculations
International Nuclear Information System (INIS)
Feldmeier, H.; Mankos, P.
1977-01-01
Results of large scale shell model calculations for (sd)-shell nuclei are compared with a perturbation theory provides an excellent approximation when the SU(3)-basis is used as a starting point. The results indicate that perturbation theory treatment in an SU(3)-basis including 2hω excitations should be preferable to a full diagonalization within the (sd)-shell. (orig.) [de
Calculation of relativistic model stars using Regge calculus
International Nuclear Information System (INIS)
Porter, J.
1987-01-01
A new approach to the Regge calculus, developed in a previous paper, is used in conjunction with the velocity potential version of relativistic fluid dynamics due to Schutz [1970, Phys. Rev., D, 2, 2762] to calculate relativistic model stars. The results are compared with those obtained when the Tolman-Oppenheimer-Volkov equations are solved by other numerical methods. The agreement is found to be excellent. (author)
The inclusion of shadowing effect in the reaction-rates calculation
International Nuclear Information System (INIS)
Monteiro, M.A.M.
1990-03-01
A method for the Resonance Integral calculation in the fuel and moderator regions is presented including the Shadowing effect. This effect appears due to the presence of several fuel rods in a infinite moderator region. The method is based on the approximations to the J (ζ, β) function and theirs partial derivatives in relation to β. The dependence of the Resonance Integral in the J (ζ, β) comes from the rational approximation to the neutron escape probability. The final results are obtained in a very simple and fast way, and show the good accuracy of the method. (author)
International Nuclear Information System (INIS)
Zemlyanaya, E.V.; Lukyanov, K.V.; Lukyanov, V.K.; Hanna, K.M.
2009-01-01
The microscopic optical potential (OP) is calculated for the K+-meson scattering on the 12 C and 40 Ca nuclei at intermediate energies. This potential has no free parameters and based on the known kaon-nucleon amplitude and nuclear density distribution functions. Then, the Klein-Gordon equation is written in the form of the relativistic Schrodinger equation where terms quadratic in the potential was estimated can be neglected. The latter equations adapted to the considered task and solved numerically. The effect of revitalization is shown to play a significant role. A good agreement with the experimental data on differential elastic cross sections is obtained. However, to explain the data on total reaction cross sections the additional surface term of OP was introduced to account for influence of the peripheral nuclear reaction channels
International Nuclear Information System (INIS)
Bueyuekuslu, H.; Kaplan, A.; Aydin, A.; Tel, E.; Yildirim, G.
2010-01-01
In this study, proton total reaction cross sections have been investigated for some isotopes such as 12 C, 27 Al, 9 Be, 16 O, 181 Ta, 197 Au, 6 Li, and 14 N by a proton beam up to 600 MeV. Calculation of the proton total cross sections has been carried out by the analytic expression formulated by M.A. Alvi by using Coulomb-modified Glauber theory with the Helm model nuclear form factor. The obtained results have been discussed and compared with the available experimental data and found to be in agreement with each other.
Structure-dynamic model verification calculation of PWR 5 tests
International Nuclear Information System (INIS)
Engel, R.
1980-02-01
Within reactor safety research project RS 16 B of the German Federal Ministry of Research and Technology (BMFT), blowdown experiments are conducted at Battelle Institut e.V. Frankfurt/Main using a model reactor pressure vessel with a height of 11,2 m and internals corresponding to those in a PWR. In the present report the dynamic loading on the pressure vessel internals (upper perforated plate and barrel suspension) during the DWR 5 experiment are calculated by means of a vertical and horizontal dynamic model using the CESHOCK code. The equations of motion are resolved by direct integration. (orig./RW) [de
a Proposed Benchmark Problem for Scatter Calculations in Radiographic Modelling
Jaenisch, G.-R.; Bellon, C.; Schumm, A.; Tabary, J.; Duvauchelle, Ph.
2009-03-01
Code Validation is a permanent concern in computer modelling, and has been addressed repeatedly in eddy current and ultrasonic modeling. A good benchmark problem is sufficiently simple to be taken into account by various codes without strong requirements on geometry representation capabilities, focuses on few or even a single aspect of the problem at hand to facilitate interpretation and to avoid that compound errors compensate themselves, yields a quantitative result and is experimentally accessible. In this paper we attempt to address code validation for one aspect of radiographic modeling, the scattered radiation prediction. Many NDT applications can not neglect scattered radiation, and the scatter calculation thus is important to faithfully simulate the inspection situation. Our benchmark problem covers the wall thickness range of 10 to 50 mm for single wall inspections, with energies ranging from 100 to 500 keV in the first stage, and up to 1 MeV with wall thicknesses up to 70 mm in the extended stage. A simple plate geometry is sufficient for this purpose, and the scatter data is compared on a photon level, without a film model, which allows for comparisons with reference codes like MCNP. We compare results of three Monte Carlo codes (McRay, Sindbad and Moderato) as well as an analytical first order scattering code (VXI), and confront them to results obtained with MCNP. The comparison with an analytical scatter model provides insights into the application domain where this kind of approach can successfully replace Monte-Carlo calculations.
Ordinary Mathematical Models in Calculating the Aviation GTE Parameters
Directory of Open Access Journals (Sweden)
E. A. Khoreva
2017-01-01
Full Text Available The paper presents the analytical review results of the ordinary mathematical models of the operating process used to study aviation GTE parameters and characteristics at all stages of its creation and operation. Considers the mathematical models of the zero and the first level, which are mostly used when solving typical problems in calculating parameters and characteristics of engines.Presents a number of practical problems arising in designing aviation GTE for various applications.The application of mathematical models of the zero-level engine can be quite appropriate when the engine is considered as a component in the aircraft system to estimate its calculated individual flight performance or when modeling the flight cycle of the aircrafts of different purpose.The paper demonstrates that introduction of correction functions into the first-level mathematical models in solving typical problems (influence of the Reynolds number, characteristics deterioration of the units during the overhaul period of engine, as well as influence of the flow inhomogeneity at the inlet because of manufacturing tolerance, etc. enables providing a sufficient engineering estimate accuracy to reflect a realistic operating process in the engine and its elements.
Freeway travel speed calculation model based on ETC transaction data.
Weng, Jiancheng; Yuan, Rongliang; Wang, Ru; Wang, Chang
2014-01-01
Real-time traffic flow operation condition of freeway gradually becomes the critical information for the freeway users and managers. In fact, electronic toll collection (ETC) transaction data effectively records operational information of vehicles on freeway, which provides a new method to estimate the travel speed of freeway. First, the paper analyzed the structure of ETC transaction data and presented the data preprocess procedure. Then, a dual-level travel speed calculation model was established under different levels of sample sizes. In order to ensure a sufficient sample size, ETC data of different enter-leave toll plazas pairs which contain more than one road segment were used to calculate the travel speed of every road segment. The reduction coefficient α and reliable weight θ for sample vehicle speed were introduced in the model. Finally, the model was verified by the special designed field experiments which were conducted on several freeways in Beijing at different time periods. The experiments results demonstrated that the average relative error was about 6.5% which means that the freeway travel speed could be estimated by the proposed model accurately. The proposed model is helpful to promote the level of the freeway operation monitoring and the freeway management, as well as to provide useful information for the freeway travelers.
PHYSICOCHEMICAL PROPERTY CALCULATIONS
Computer models have been developed to estimate a wide range of physical-chemical properties from molecular structure. The SPARC modeling system approaches calculations as site specific reactions (pKa, hydrolysis, hydration) and `whole molecule' properties (vapor pressure, boilin...
Cellular automaton model of mass transport with chemical reactions
International Nuclear Information System (INIS)
Karapiperis, T.; Blankleider, B.
1993-10-01
The transport and chemical reactions of solutes are modelled as a cellular automaton in which molecules of different species perform a random walk on a regular lattice and react according to a local probabilistic rule. The model describes advection and diffusion in a simple way, and as no restriction is placed on the number of particles at a lattice site, it is also able to describe a wide variety of chemical reactions. Assuming molecular chaos and a smooth density function, we obtain the standard reaction-transport equations in the continuum limit. Simulations on one-and two-dimensional lattices show that the discrete model can be used to approximate the solutions of the continuum equations. We discuss discrepancies which arise from correlations between molecules and how these discrepancies disappear as the continuum limit is approached. Of particular interest are simulations displaying long-time behaviour which depends on long-wavelength statistical fluctuations not accounted for by the standard equations. The model is applied to the reactions a + b ↔ c and a + b → c with homogeneous and inhomogeneous initial conditions as well as to systems subject to autocatalytic reactions and displaying spontaneous formation of spatial concentration patterns. (author) 9 figs., 34 refs
Modeling Electric Double-Layers Including Chemical Reaction Effects
DEFF Research Database (Denmark)
Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.
2014-01-01
A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works...... for symmetric and asymmetric multi-species electrolytes and is not limited to a range of surface potentials. Numerical simulations are presented, for the case of a CaCO3 electrolyte solution in contact with a surface with rate-controlled protonation/deprotonation reactions. The surface charge and potential...... are determined by the surface reactions, and therefore they depends on the bulk solution composition and concentration...
Hirarchical emotion calculation model for virtual human modellin - biomed 2010.
Zhao, Yue; Wright, David
2010-01-01
This paper introduces a new emotion generation method for virtual human modelling. The method includes a novel hierarchical emotion structure, a group of emotion calculation equations and a simple heuristics decision making mechanism, which enables virtual humans to perform emotionally in real-time according to their internal and external factors. Emotion calculation equations used in this research were derived from psychologic emotion measurements. Virtual humans can utilise the information in virtual memory and emotion calculation equations to generate their own numerical emotion states within the hierarchical emotion structure. Those emotion states are important internal references for virtual humans to adopt appropriate behaviours and also key cues for their decision making. A simple heuristics theory is introduced and integrated into decision making process in order to make the virtual humans decision making more like a real human. A data interface which connects the emotion calculation and the decision making structure together has also been designed and simulated to test the method in Virtools environment.
Modeling and Calculation of Dent Based on Pipeline Bending Strain
Directory of Open Access Journals (Sweden)
Qingshan Feng
2016-01-01
Full Text Available The bending strain of long-distance oil and gas pipelines can be calculated by the in-line inspection tool which used inertial measurement unit (IMU. The bending strain is used to evaluate the strain and displacement of the pipeline. During the bending strain inspection, the dent existing in the pipeline can affect the bending strain data as well. This paper presents a novel method to model and calculate the pipeline dent based on the bending strain. The technique takes inertial mapping data from in-line inspection and calculates depth of dent in the pipeline using Bayesian statistical theory and neural network. To verify accuracy of the proposed method, an in-line inspection tool is used to inspect pipeline to gather data. The calculation of dent shows the method is accurate for the dent, and the mean relative error is 2.44%. The new method provides not only strain of the pipeline dent but also the depth of dent. It is more benefit for integrity management of pipeline for the safety of the pipeline.
3He(d,p)4He reaction calculation with three-body Faddeev equations
International Nuclear Information System (INIS)
Oryu, S.; Uzu, E.; Sunahara, H.; Yamada, T.; Tabaru, G.; Hino, T.
1998-01-01
In order to investigate the 3 He-n-p system as a three-body problem, we have formulated 3 He-n and 3 H-p effective potentials using both a microscopic treatment and a phenomenological approach. In the microscopic treatment, potentials are generated by means of the resonating group method (RGM) based on the Minnesota nucleon-nucleon potential. These potentials are converted into separable form by means of the microscopic Pauli correct (MPC) method. The MPC potentials are properly formulated to avoid Pauli forbidden states. The phenomenological potentials are obtained by modifying parameters of the EST approximation to the Paris nucleon-nucleon potential, such that they fit the low-energy 3 He-n, 3 H-p, and 3 He-p phase shifts. Therefore, they describe the 3 He-n differential cross section, the polarization observables, and the energy levels of 4 He. The 3 He-n-p Faddeev equations are solved numerically. We reproduce correctly the ground state and the first excited state of 5 Li. Furthermore, the Paris-type potential is used to investigate the 3 He(d,p) 4 He reaction at a deuteron bombarding energy of 270 MeV, where the system is treated as a three-body problem. Results for the polarized and unpolarized differential cross sections demonstrate convergence of the Born series. (orig.)
Mechanistic interpretation of glass reaction: Input to kinetic model development
International Nuclear Information System (INIS)
Bates, J.K.; Ebert, W.L.; Bradley, J.P.; Bourcier, W.L.
1991-05-01
Actinide-doped SRL 165 type glass was reacted in J-13 groundwater at 90 degree C for times up to 278 days. The reaction was characterized by both solution and solid analyses. The glass was seen to react nonstoichiometrically with preferred leaching of alkali metals and boron. High resolution electron microscopy revealed the formation of a complex layer structure which became separated from the underlying glass as the reaction progressed. The formation of the layer and its effect on continued glass reaction are discussed with respect to the current model for glass reaction used in the EQ3/6 computer simulation. It is concluded that the layer formed after 278 days is not protective and may eventually become fractured and generate particulates that may be transported by liquid water. 5 refs., 5 figs. , 3 tabs
International Nuclear Information System (INIS)
Cierjacks, S.W.; Oblozinsky, P.; Kelzenberg, S.; Rzehorz, B.
1993-01-01
A new algorithm and three major nuclear data libraries were developed for the kinematically complete treatment of sequential (x,n) reactions in fusion material activation calculations. The new libraries include data for virtually all isotopes with Z ≤ 84 (A ≤ 210) and half-lives exceeding 1 day; primary neutron energies E n 3 He, and α with energies E x < 24 MeV. While production cross sections of charged particles for primary (n,x) reactions can be deduced from the European activation file, the KFKSPEC data file was created for the corresponding normalized charged-particle spectra. The second data file, KFKXN, contains cross sections for secondary (x,n) reactions. The third data file, KFKSTOP, has a complete set of differential ranges for all five aforementioned light charged particles and all elements from hydrogen to uranium. The KFKSPEC and KFKXN libraries are based essentially on nuclear model calculations using the statistical evaporation model superimposed with the pre-equilibrium contribution as implemented in the Lawrence Livermore National Laboratory ALICE code. The KFKSPEC library includes 633 isotopes, of which 55 are in their isomeric states, and contains 63,300 spectra of the (n,x) type with almost 1.5 million data points. The KFKXN library also includes 633 isotopes and contains all (x,n) and partly (x,2n) cross sections for 4431 reactions with ∼ 106,000 data points. The KFKSTOP library is considered complete and has 11,040 data points. 42 refs., 2 figs., 4 tabs
Energy Technology Data Exchange (ETDEWEB)
Al-abyad, Mogahed; Mohamed, Gehan Y. [Atomic Energy Authority, Cairo (Egypt). Experimental Nuclear Physics Dept.
2017-08-01
Neutron capture cross section (σ{sub 0}) and resonance integral (I{sub 0}) of the reaction {sup 186}W(n,γ){sup 187}W were measured experimentally using the research reactor (ETRR-2) and an Am-Be neutron source, also calculated using TALYS-1.6 code. The present results of σ{sub 0} are (39.08±2.6, 38.75±0.98 and 38.33 barn) and I{sub 0} are (418.5±74, 439.3±36 and 445.5 barn) by using the reactor, neutron source and TALYS-1.6, respectively. The present results are in acceptable agreement with most of the previous experimental and evaluated data as well as the theoretical calculations.
Theoretical model for calculation of molecular stopping power
International Nuclear Information System (INIS)
Xu, Y.J.
1984-01-01
A modified local plasma model based on the work of Linhard-Winther, Bethe, Brown, and Walske is established. The Gordon-Kim's molecular charged density model is employed to obtain a formula to evaluate the stopping power of many useful molecular systems. The stopping power of H 2 and He gas was calculated for incident proton energy ranging from 100 KeV to 2.5 MeV. The stopping power of O 2 , N 2 , and water vapor was also calculated for incident proton energy ranging from 40 keV to 2.5 MeV. Good agreement with experimental data was obtained. A discussion of molecular effects leading to departure from Bragg's rule is presented. The equipartition rule and the effect of nuclear momentum recoiling in stopping power are also discussed in the appendix. The calculation procedure presented hopefully can easily be extended to include the most useful organic systems such as the molecules composed of carbon, nitrogen, hydrogen and oxygen which are useful in radiation protection field
Calculations of the electrostatic potential adjacent to model phospholipid bilayers.
Peitzsch, R M; Eisenberg, M; Sharp, K A; McLaughlin, S
1995-03-01
We used the nonlinear Poisson-Boltzmann equation to calculate electrostatic potentials in the aqueous phase adjacent to model phospholipid bilayers containing mixtures of zwitterionic lipids (phosphatidylcholine) and acidic lipids (phosphatidylserine or phosphatidylglycerol). The aqueous phase (relative permittivity, epsilon r = 80) contains 0.1 M monovalent salt. When the bilayers contain equipotential surfaces are discrete domes centered over the negatively charged lipids and are approximately twice the value calculated using Debye-Hückel theory. When the bilayers contain > 25% acidic lipid, the -25 mV equipotential profiles are essentially flat and agree well with the values calculated using Gouy-Chapman theory. When the bilayers contain 100% acidic lipid, all of the equipotential surfaces are flat and agree with Gouy-Chapman predictions (including the -100 mV surface, which is located only 1 A from the outermost atoms). Even our model bilayers are not simple systems: the charge on each lipid is distributed over several atoms, these partial charges are non-coplanar, there is a 2 A ion-exclusion region (epsilon r = 80) adjacent to the polar headgroups, and the molecular surface is rough. We investigated the effect of these four factors using smooth (or bumpy) epsilon r = 2 slabs with embedded point charges: these factors had only minor effects on the potential in the aqueous phase.
Regression analysis of a chemical reaction fouling model
International Nuclear Information System (INIS)
Vasak, F.; Epstein, N.
1996-01-01
A previously reported mathematical model for the initial chemical reaction fouling of a heated tube is critically examined in the light of the experimental data for which it was developed. A regression analysis of the model with respect to that data shows that the reference point upon which the two adjustable parameters of the model were originally based was well chosen, albeit fortuitously. (author). 3 refs., 2 tabs., 2 figs
Improved SVR Model for Multi-Layer Buildup Factor Calculation
International Nuclear Information System (INIS)
Trontl, K.; Pevec, D.; Smuc, T.
2006-01-01
The accuracy of point kernel method applied in gamma ray dose rate calculations in shielding design and radiation safety analysis is limited by the accuracy of buildup factors used in calculations. Although buildup factors for single-layer shields are well defined and understood, buildup factors for stratified shields represent a complex physical problem that is hard to express in mathematical terms. The traditional approach for expressing buildup factors of multi-layer shields is through semi-empirical formulas obtained by fitting the results of transport theory or Monte Carlo calculations. Such an approach requires an ad-hoc definition of the fitting function and often results with numerous and usually inadequately explained and defined correction factors added to the final empirical formula. Even more, finally obtained formulas are generally limited to a small number of predefined combinations of materials within relatively small range of gamma ray energies and shield thicknesses. Recently, a new approach has been suggested by the authors involving one of machine learning techniques called Support Vector Machines, i.e., Support Vector Regression (SVR). Preliminary investigations performed for double-layer shields revealed great potential of the method, but also pointed out some drawbacks of the developed model, mostly related to the selection of one of the parameters describing the problem (material atomic number), and the method in which the model was designed to evolve during the learning process. It is the aim of this paper to introduce a new parameter (single material buildup factor) that is to replace the existing material atomic number as an input parameter. The comparison of two models generated by different input parameters has been performed. The second goal is to improve the evolution process of learning, i.e., the experimental computational procedure that provides a framework for automated construction of complex regression models of predefined
Freight Calculation Model: A Case Study of Coal Distribution
Yunianto, I. T.; Lazuardi, S. D.; Hadi, F.
2018-03-01
Coal has been known as one of energy alternatives that has been used as energy source for several power plants in Indonesia. During its transportation from coal sites to power plant locations is required the eligible shipping line services that are able to provide the best freight rate. Therefore, this study aims to obtain the standardized formulations for determining the ocean freight especially for coal distribution based on the theoretical concept. The freight calculation model considers three alternative transport modes commonly used in coal distribution: tug-barge, vessel and self-propelled barge. The result shows there are two cost components very dominant in determining the value of freight with the proportion reaching 90% or even more, namely: time charter hire and fuel cost. Moreover, there are three main factors that have significant impacts on the freight calculation, which are waiting time at ports, time charter rate and fuel oil price.
SOCON: a computer model for analyzing the behavior of sodium-concrete reactions
International Nuclear Information System (INIS)
Nguyen, D.G.; Muhlestein, L.D.
1985-03-01
Guided by experimental evidence available to date, ranging from basic laboratory studies to large scale tests, a mechanistic computer model (the SOCON model) has been developed to analyze the behavior of SOdium-CONcrete reactions. The model accounts for the thermal, chemical and mechanical phenomena which interact to determine the consequences of the reactions. Reaction limiting mechanisms could be any process which reduces water release and sodium transport to fresh concrete; the buildup of the inert reaction product layer would increase the resistance to sodium transport; water dry-out would decrease the bubble agitation transport mechanism. However, stress-induced failure of concrete, such as spalling, crushing and cracking, and a massive release of gaseous products (hydrogen, water vapor and CO 2 ) would increase the transport of sodium to the reaction zone. The results of SOCON calculations are in excellent agreement with measurements obtained from large-scale sodium-limestone concrete reaction tests of duration up to 100 hours conducted at the Hanford Engineering Development Laboratory. 8 refs., 7 figs
Modeling human behaviors and reactions under dangerous environment.
Kang, J; Wright, D K; Qin, S F; Zhao, Y
2005-01-01
This paper describes the framework of a real-time simulation system to model human behavior and reactions in dangerous environments. The system utilizes the latest 3D computer animation techniques, combined with artificial intelligence, robotics and psychology, to model human behavior, reactions and decision making under expected/unexpected dangers in real-time in virtual environments. The development of the system includes: classification on the conscious/subconscious behaviors and reactions of different people; capturing different motion postures by the Eagle Digital System; establishing 3D character animation models; establishing 3D models for the scene; planning the scenario and the contents; and programming within Virtools Dev. Programming within Virtools Dev is subdivided into modeling dangerous events, modeling character's perceptions, modeling character's decision making, modeling character's movements, modeling character's interaction with environment and setting up the virtual cameras. The real-time simulation of human reactions in hazardous environments is invaluable in military defense, fire escape, rescue operation planning, traffic safety studies, and safety planning in chemical factories, the design of buildings, airplanes, ships and trains. Currently, human motion modeling can be realized through established technology, whereas to integrate perception and intelligence into virtual human's motion is still a huge undertaking. The challenges here are the synchronization of motion and intelligence, the accurate modeling of human's vision, smell, touch and hearing, the diversity and effects of emotion and personality in decision making. There are three types of software platforms which could be employed to realize the motion and intelligence within one system, and their advantages and disadvantages are discussed.
Calculations of coupled channels for the reaction 142Ce(α,α1)142 Ce*
International Nuclear Information System (INIS)
Appoloni, C.R.; Lepine, A.
1980-01-01
Elastic and inelastic angular distribution were made for α particles of 18 Mev in 142 Ce. It was determined the angular distributions corresponding to the various states of the target nucleus. The angular distributions corresponding to the first five states were analyzed within the framework of the Anarhmonic vibrational and symmetric rotational models. (A.C.A.S.) [pt
Kuechler, Erich R; Giese, Timothy J; York, Darrin M
2016-04-28
To better represent the solvation effects observed along reaction pathways, and of ionic species in general, a charge-dependent variable-radii smooth conductor-like screening model (VR-SCOSMO) is developed. This model is implemented and parameterized with a third order density-functional tight binding quantum model, DFTB3/3OB-OPhyd, a quantum method which was developed for organic and biological compounds, utilizing a specific parameterization for phosphate hydrolysis reactions. Unlike most other applications with the DFTB3/3OB model, an auxiliary set of atomic multipoles is constructed from the underlying DFTB3 density matrix which is used to interact the solute with the solvent response surface. The resulting method is variational, produces smooth energies, and has analytic gradients. As a baseline, a conventional SCOSMO model with fixed radii is also parameterized. The SCOSMO and VR-SCOSMO models shown have comparable accuracy in reproducing neutral-molecule absolute solvation free energies; however, the VR-SCOSMO model is shown to reduce the mean unsigned errors (MUEs) of ionic compounds by half (about 2-3 kcal/mol). The VR-SCOSMO model presents similar accuracy as a charge-dependent Poisson-Boltzmann model introduced by Hou et al. [J. Chem. Theory Comput. 6, 2303 (2010)]. VR-SCOSMO is then used to examine the hydrolysis of trimethylphosphate and seven other phosphoryl transesterification reactions with different leaving groups. Two-dimensional energy landscapes are constructed for these reactions and calculated barriers are compared to those obtained from ab initio polarizable continuum calculations and experiment. Results of the VR-SCOSMO model are in good agreement in both cases, capturing the rate-limiting reaction barrier and the nature of the transition state.
Modelling of the spallation reaction: analysis and testing of nuclear models
International Nuclear Information System (INIS)
Toccoli, C.
2000-01-01
The spallation reaction is considered as a 2-step process. First a very quick stage (10 -22 , 10 -29 s) which corresponds to the individual interaction between the incident projectile and nucleons, this interaction is followed by a series of nucleon-nucleon collisions (intranuclear cascade) during which fast particles are emitted, the nucleus is left in a strongly excited level. Secondly a slower stage (10 -18 , 10 -19 s) during which the nucleus is expected to de-excite completely. This de-excitation is performed by evaporation of light particles (n, p, d, t, 3 He, 4 He) or/and fission or/and fragmentation. The HETC code has been designed to simulate spallation reactions, this simulation is based on the 2-steps process and on several models of intranuclear cascades (Bertini model, Cugnon model, Helder Duarte model), the evaporation model relies on the statistical theory of Weiskopf-Ewing. The purpose of this work is to evaluate the ability of the HETC code to predict experimental results. A methodology about the comparison of relevant experimental data with results of calculation is presented and a preliminary estimation of the systematic error of the HETC code is proposed. The main problem of cascade models originates in the difficulty of simulating inelastic nucleon-nucleon collisions, the emission of pions is over-estimated and corresponding differential spectra are badly reproduced. The inaccuracy of cascade models has a great impact to determine the excited level of the nucleus at the end of the first step and indirectly on the distribution of final residual nuclei. The test of the evaporation model has shown that the emission of high energy light particles is under-estimated. (A.C.)
Modelling of chalcopyrite oxidation reactions in the Outokumpu flash smelting process
Energy Technology Data Exchange (ETDEWEB)
Ahokainen, T.; Jokilaakso, A. [Helsinki Univ. of Technology, Otaniemi (Finland)
1996-12-31
A mathematical model for simulating oxidation reactions of chalcopyrite particles together with momentum, heat and mass transfer between particle and gas phase in a flash smelting furnace reaction shaft is presented. In simulation, the equations governing the gas flow are solved numerically with a commercial fluid flow package, Phoenics. The particle phase is introduced into the gas flow by a Particle Source In Cell (PSIC) - technique, where a number of discrete particles is tracked in a gas flow and the relevant source terms for momentum, mass, and heat transfer are added to the gas phase equations. The gas phase equations used are elliptic in nature and the fluid turbulence is described by the (k-{epsilon}) -model. Thermal gas phase radiation is simulated with a six-flux radiation model. The chemical reactions of concentrate particles are assumed to happen at two sharp interfaces, and a shrinking core model is applied to describe the mass transfer of chemical species through the reaction product layer. In a molten state, the oxygen consumption is controlled by a film penetration concept. The reacting concentrate particles are a mixture of chalcopyrite and silica. Also a certain amount of pure inert silica is fed to the process as flux. In the simulations the calculation domain includes the concentrate burner and a cylindrical reaction shaft of an industrial scale flash smelting furnace. Some examples about the simulations carried out by the combustion model are presented. (author)
Modelling of chalcopyrite oxidation reactions in the Outokumpu flash smelting process
Energy Technology Data Exchange (ETDEWEB)
Ahokainen, T; Jokilaakso, A [Helsinki Univ. of Technology, Otaniemi (Finland)
1997-12-31
A mathematical model for simulating oxidation reactions of chalcopyrite particles together with momentum, heat and mass transfer between particle and gas phase in a flash smelting furnace reaction shaft is presented. In simulation, the equations governing the gas flow are solved numerically with a commercial fluid flow package, Phoenics. The particle phase is introduced into the gas flow by a Particle Source In Cell (PSIC) - technique, where a number of discrete particles is tracked in a gas flow and the relevant source terms for momentum, mass, and heat transfer are added to the gas phase equations. The gas phase equations used are elliptic in nature and the fluid turbulence is described by the (k-{epsilon}) -model. Thermal gas phase radiation is simulated with a six-flux radiation model. The chemical reactions of concentrate particles are assumed to happen at two sharp interfaces, and a shrinking core model is applied to describe the mass transfer of chemical species through the reaction product layer. In a molten state, the oxygen consumption is controlled by a film penetration concept. The reacting concentrate particles are a mixture of chalcopyrite and silica. Also a certain amount of pure inert silica is fed to the process as flux. In the simulations the calculation domain includes the concentrate burner and a cylindrical reaction shaft of an industrial scale flash smelting furnace. Some examples about the simulations carried out by the combustion model are presented. (author)
A relativistic point coupling model for nuclear structure calculations
International Nuclear Information System (INIS)
Buervenich, T.; Maruhn, J.A.; Madland, D.G.; Reinhard, P.G.
2002-01-01
A relativistic point coupling model is discussed focusing on a variety of aspects. In addition to the coupling using various bilinear Dirac invariants, derivative terms are also included to simulate finite-range effects. The formalism is presented for nuclear structure calculations of ground state properties of nuclei in the Hartree and Hartree-Fock approximations. Different fitting strategies for the determination of the parameters have been applied and the quality of the fit obtainable in this model is discussed. The model is then compared more generally to other mean-field approaches both formally and in the context of applications to ground-state properties of known and superheavy nuclei. Perspectives for further extensions such as an exact treatment of the exchange terms using a higher-order Fierz transformation are discussed briefly. (author)
Model for calculation of electrostatic contribution into protein stability
Kundrotas, Petras; Karshikoff, Andrey
2003-03-01
Existing models of the denatured state of proteins consider only one possible spatial distribution of protein charges and therefore are applicable to a limited number of cases. In this presentation a more general framework for the modeling of the denatured state is proposed. It is based on the assumption that the titratable groups of an unfolded protein can adopt a quasi-random distribution, restricted by the protein sequence. The model was tested on two proteins, barnase and N-terminal domain of the ribosomal protein L9. The calculated free energy of denaturation, Δ G( pH), reproduces the experimental data essentially better than the commonly used null approximation (NA). It was demonstrated that the seemingly good agreement with experimental data obtained by NA originates from the compensatory effect between the pair-wise electrostatic interactions and the desolvation energy of the individual sites. It was also found that the ionization properties of denatured proteins are influenced by the protein sequence.
Physical model and calculation code for fuel coolant interactions
International Nuclear Information System (INIS)
Goldammer, H.; Kottowski, H.
1976-01-01
A physical model is proposed to describe fuel coolant interactions in shock-tube geometry. According to the experimental results, an interaction model which divides each cycle into three phases is proposed. The first phase is the fuel-coolant-contact, the second one is the ejection and recently of the coolant, and the third phase is the impact and fragmentation. Physical background of these phases are illustrated in the first part of this paper. Mathematical expressions of the model are exposed in the second part. A principal feature of the computational method is the consistent application of the fourier-equation throughout the whole interaction process. The results of some calculations, performed for different conditions are compiled in attached figures. (Aoki, K.)
Intravascular brachytherapy: a model for the calculation of the dose
International Nuclear Information System (INIS)
Pirchio, Rosana; Martin, Gabriela; Rivera, Elena; Cricco, Graciela; Cocca, Claudia; Gutierrez, Alicia; Nunez, Mariel; Bergoc, Rosa; Guzman, Luis; Belardi, Diego
2002-01-01
In this study we present the radiation dose distribution for a theoretical model with Montecarlo simulation, and based on an experimental model developed for the study of the prevention of restenosis post-angioplasty employing intravascular brachytherapy. In the experimental in vivo model, the atherosclerotic plaques were induced in femoral arteries of male New Zealand rabbits through surgical intervention and later administration of cholesterol enriched diet. For the intravascular irradiation we employed a 32P source contained within the balloon used for the angioplasty. The radiation dose distributions were calculated using the Monte Carlo code MCNP4B according to a segment of a simulated artery. We studied the radiation dose distribution in the axial and radial directions for different thickness of the atherosclerotic plaques. The results will be correlated with the biologic effects observed by means of histological analysis of the irradiated arteries (Au)
A model for reaction rates in turbulent reacting flows
Chinitz, W.; Evans, J. S.
1984-01-01
To account for the turbulent temperature and species-concentration fluctuations, a model is presented on the effects of chemical reaction rates in computer analyses of turbulent reacting flows. The model results in two parameters which multiply the terms in the reaction-rate equations. For these two parameters, graphs are presented as functions of the mean values and intensity of the turbulent fluctuations of the temperature and species concentrations. These graphs will facilitate incorporation of the model into existing computer programs which describe turbulent reacting flows. When the model was used in a two-dimensional parabolic-flow computer code to predict the behavior of an experimental, supersonic hydrogen jet burning in air, some improvement in agreement with the experimental data was obtained in the far field in the region near the jet centerline. Recommendations are included for further improvement of the model and for additional comparisons with experimental data.
Implications of imprecision in kinetic rate data for photochemical model calculations
Energy Technology Data Exchange (ETDEWEB)
Stewart, R W; Thompson, A M [National Aeronautics and Space Administration, Greenbelt, MD (United States). Goddard Space Flight Center
1998-12-31
Evaluation of uncertainties in photochemical model calculations is of great importance to scientists performing assessment modeling. A major source of uncertainty is the measurement imprecision inherent in photochemical reaction rate data that modelers rely on. A rigorous method of evaluating the impact of data imprecision on computational uncertainty is the study of error propagation using Monte Carlo techniques. There are two problems with the current implementation of the Monte Carlo method. First, there is no satisfactory way of accounting for the variation of imprecision with temperature in 1, 2, or 3D models; second, due to its computational expense, it is impractical in 3D model studies. These difficulties are discussed. (author) 4 refs.
Implications of imprecision in kinetic rate data for photochemical model calculations
Energy Technology Data Exchange (ETDEWEB)
Stewart, R.W.; Thompson, A.M. [National Aeronautics and Space Administration, Greenbelt, MD (United States). Goddard Space Flight Center
1997-12-31
Evaluation of uncertainties in photochemical model calculations is of great importance to scientists performing assessment modeling. A major source of uncertainty is the measurement imprecision inherent in photochemical reaction rate data that modelers rely on. A rigorous method of evaluating the impact of data imprecision on computational uncertainty is the study of error propagation using Monte Carlo techniques. There are two problems with the current implementation of the Monte Carlo method. First, there is no satisfactory way of accounting for the variation of imprecision with temperature in 1, 2, or 3D models; second, due to its computational expense, it is impractical in 3D model studies. These difficulties are discussed. (author) 4 refs.
Pre-equilibrium (exciton) model and the heavy-ion reactions with cluster emission
Betak, E
2015-01-01
We bring the possibility to include the cluster emission into the statistical pre-equilibrium (exciton) model enlarged for considering also the heavy ion collisions. At this moment, the calculations have been done without treatment of angular momentum variables, but all the approach can be straightforwardly applied to heavy-ion reactions with cluster emission including the angular momentum variables. The direct motivation of this paper is a possibility of producing the superdeformed nuclei, which are easier to be detected in heavy-ion reactions than in those induced by light projectiles (nucleons, deuterons, $\\alpha$-particles).
The Glauber model and heavy ion reaction and elastic scattering cross sections
Energy Technology Data Exchange (ETDEWEB)
Mehndiratta, Ajay [Physics Department, Indian Institute of Technology, Guwahati (India); Shukla, Prashant, E-mail: pshukla@barc.gov.in [Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Homi Bhabha National Institute, Anushakti Nagar, Mumbai 400094 (India)
2017-05-15
We revisit the Glauber model to study the heavy ion reaction cross sections and elastic scattering angular distributions at low and intermediate energies. The Glauber model takes nucleon–nucleon cross sections and nuclear densities as inputs and has no free parameter and thus can predict the cross sections for unknown systems. The Glauber model works at low energies down to Coulomb barrier with very simple modifications. We present new parametrization of measured total cross sections as well as ratio of real to imaginary parts of the scattering amplitudes for pp and np collisions as a function of nucleon kinetic energy. The nuclear (charge) densities obtained by electron scattering form factors measured in large momentum transfer range are used in the calculations. The heavy ion reaction cross sections are calculated for light and heavy systems and are compared with available data measured over large energy range. The model gives excellent description of the data. The elastic scattering angular distributions are calculated for various systems at different energies. The model gives good description of the data at small momentum transfer but the calculations deviate from the data at large momentum transfer.
MODEL OF FEES CALCULATION FOR ACCESS TO TRACK INFRASTRUCTURE FACILITIES
Directory of Open Access Journals (Sweden)
M. I. Mishchenko
2014-12-01
Full Text Available Purpose. The purpose of the article is to develop a one- and two-element model of the fees calculation for the use of track infrastructure of Ukrainian railway transport. Methodology. On the basis of this one can consider that when planning the planned preventive track repair works and the amount of depreciation charges the guiding criterion is not the amount of progress it is the operating life of the track infrastructure facilities. The cost of PPTRW is determined on the basis of the following: the classification track repairs; typical technological processes for track repairs; technology based time standards for PPTRW; costs for the work of people, performing the PPTRW, their hourly wage rates according to the Order 98-Ts; the operating cost of machinery; regulated list; norms of expenditures and costs of materials and products (they have the largest share of the costs for repairs; railway rates; average distances for transportation of materials used during repair; standards of general production expenses and the administrative costs. Findings. The models offered in article allow executing the objective account of expenses in travelling facilities for the purpose of calculation of the proved size of indemnification and necessary size of profit, the sufficient enterprises for effective activity of a travelling infrastructure. Originality. The methodological bases of determination the fees (payments for the use of track infrastructure on one- and two-element base taking into account the experience of railways in the EC countries and the current transport legislation were grounded. Practical value. The article proposes the one- and two-element models of calculating the fees (payments for the TIF use, accounting the applicable requirements of European transport legislation, which provides the expense compensation and income formation, sufficient for economic incentives of the efficient operation of the TIE of Ukrainian railway transport.
Practical model for the calculation of multiply scattered lidar returns
International Nuclear Information System (INIS)
Eloranta, E.W.
1998-01-01
An equation to predict the intensity of the multiply scattered lidar return is presented. Both the scattering cross section and the scattering phase function can be specified as a function of range. This equation applies when the cloud particles are larger than the lidar wavelength. This approximation considers photon trajectories with multiple small-angle forward-scattering events and one large-angle scattering that directs the photon back toward the receiver. Comparisons with Monte Carlo simulations, exact double-scatter calculations, and lidar data demonstrate that this model provides accurate results. copyright 1998 Optical Society of America
The calculation of exchange forces: General results and specific models
International Nuclear Information System (INIS)
Scott, T.C.; Babb, J.F.; Dalgarno, A.; Morgan, J.D. III
1993-01-01
In order to clarify questions about the calculation of the exchange energy of a homonuclear molecular ion, an analysis is carried out of a model problem consisting of the one-dimensional limit of H 2 + . It is demonstrated that the use of the infinite polarization expansion for the localized wave function in the Holstein--Herring formula yields an approximate exchange energy which at large internuclear distances R has the correct leading behavior to O(e -R ) and is close to but not equal to the exact exchange energy. The extension to the n-dimensional double-well problem is presented
Nuclear reaction models - source term estimation for safety design in accelerators
International Nuclear Information System (INIS)
Nandy, Maitreyee
2013-01-01
Accelerator driven subcritical system (ADSS) employs proton induced spallation reaction at a few GeV. Safety design of these systems involves source term estimation in two steps - multiple fragmentation of the target and n+γ emission through a fast process followed by statistical decay of the primary fragments. The prompt radiation field is estimated in the framework of quantum molecular dynamics (QMD) theory, intra-nuclear cascade or Monte Carlo calculations. A few nuclear reaction model codes used for this purpose are QMD, JQMD, Bertini, INCL4, PHITS, followed by statistical decay codes like ABLA, GEM, GEMINI, etc. In the case of electron accelerators photons and photoneutrons dominate the prompt radiation field. High energy photon yield through Bremsstrahlung is estimated in the framework of Born approximation while photoneutron production is calculated using giant dipole resonance and quasi-deuteron formation cross section. In this talk hybrid and exciton PEQ models and QMD formalism will be discussed briefly
Modeling Dynamic Objects in Monte Carlo Particle Transport Calculations
International Nuclear Information System (INIS)
Yegin, G.
2008-01-01
In this study, the Multi-Geometry geometry modeling technique was improved in order to handle moving objects in a Monte Carlo particle transport calculation. In the Multi-Geometry technique, the geometry is a superposition of objects not surfaces. By using this feature, we developed a new algorithm which allows a user to make enable or disable geometry elements during particle transport. A disabled object can be ignored at a certain stage of a calculation and switching among identical copies of the same object located adjacent poins during a particle simulation corresponds to the movement of that object in space. We called this powerfull feature as Dynamic Multi-Geometry technique (DMG) which is used for the first time in Brachy Dose Monte Carlo code to simulate HDR brachytherapy treatment systems. Our results showed that having disabled objects in a geometry does not effect calculated dose values. This technique is also suitable to be used in other areas such as IMRT treatment planning systems
Modeling the Thiophene HDS reaction on a molecular level
Diemann, E.; Weber, T.; Müller, A.
1994-01-01
The structure of MoS2/Al2O3 catalyst and the initial step of the hydrodesulfurization (HDS) reaction using an experimental model have been studied by in situ Raman-, infrared emission (IRE)-, inelastic electron tunneling (IET)-spectroscopy and thermal desorption measurements accompanied by molecular
Zhang, Y. C.; Zhang, J. Z. H.; Kouri, D. J.; Haug, K.; Schwenke, D. W.
1988-01-01
Numerically exact, fully three-dimensional quantum mechanicl reactive scattering calculations are reported for the H2Br system. Both the exchange (H + H-prime Br to H-prime + HBr) and abstraction (H + HBR to H2 + Br) reaction channels are included in the calculations. The present results are the first completely converged three-dimensional quantum calculations for a system involving a highly exoergic reaction channel (the abstraction process). It is found that the production of vibrationally hot H2 in the abstraction reaction, and hence the extent of population inversion in the products, is a sensitive function of initial HBr rotational state and collision energy.
Parkhurst, David L.; Appelo, C.A.J.
2013-01-01
PHREEQC version 3 is a computer program written in the C and C++ programming languages that is designed to perform a wide variety of aqueous geochemical calculations. PHREEQC implements several types of aqueous models: two ion-association aqueous models (the Lawrence Livermore National Laboratory model and WATEQ4F), a Pitzer specific-ion-interaction aqueous model, and the SIT (Specific ion Interaction Theory) aqueous model. Using any of these aqueous models, PHREEQC has capabilities for (1) speciation and saturation-index calculations; (2) batch-reaction and one-dimensional (1D) transport calculations with reversible and irreversible reactions, which include aqueous, mineral, gas, solid-solution, surface-complexation, and ion-exchange equilibria, and specified mole transfers of reactants, kinetically controlled reactions, mixing of solutions, and pressure and temperature changes; and (3) inverse modeling, which finds sets of mineral and gas mole transfers that account for differences in composition between waters within specified compositional uncertainty limits. Many new modeling features were added to PHREEQC version 3 relative to version 2. The Pitzer aqueous model (pitzer.dat database, with keyword PITZER) can be used for high-salinity waters that are beyond the range of application for the Debye-Hückel theory. The Peng-Robinson equation of state has been implemented for calculating the solubility of gases at high pressure. Specific volumes of aqueous species are calculated as a function of the dielectric properties of water and the ionic strength of the solution, which allows calculation of pressure effects on chemical reactions and the density of a solution. The specific conductance and the density of a solution are calculated and printed in the output file. In addition to Runge-Kutta integration, a stiff ordinary differential equation solver (CVODE) has been included for kinetic calculations with multiple rates that occur at widely different time scales
The improvement of the heat transfer model for sodium-water reaction jet code
International Nuclear Information System (INIS)
Hashiguchi, Yoshirou; Yamamoto, Hajime; Kamoshida, Norio; Murata, Shuuichi
2001-02-01
For confirming the reasonable DBL (Design Base Leak) on steam generator (SG), it is necessary to evaluate phenomena of sodium-water reaction (SWR) in an actual steam generator realistically. The improvement of a heat transfer model on sodium-water reaction (SWR) jet code (LEAP-JET ver.1.40) and application analysis to the water injection tests for confirmation of propriety for the code were performed. On the improvement of the code, the heat transfer model between a inside fluid and a tube wall was introduced instead of the prior model which was heat capacity model including both heat capacity of the tube wall and inside fluid. And it was considered that the fluid of inside the heat exchange tube was able to treat as water or sodium and typical heat transfer equations used in SG design were also introduced in the new heat transfer model. Further additional work was carried out in order to improve the stability of the calculation for long calculation time. The test calculation using the improved code (LEAP-JET ver.1.50) were carried out with conditions of the SWAT-IR·Run-HT-2 test. It was confirmed that the SWR jet behavior on the result and the influence to the result of the heat transfer model were reasonable. And also on the improved code (LEAP-JET ver.1.50), user's manual was revised with additional I/O manual and explanation of the heat transfer model and new variable name. (author)
Lu , H.; Boilley , D.; Abe , Y.; Shen , C.
2016-01-01
13 pages, 13 figures, submitted for publication in PRC; International audience; Background: Synthesis of super-heavy elements is performed by heavy-ion fusion-evaporation reactions. However , fusion is known to be hindered with respect to what can be observed with lighter ions. Thus some delicate ambiguities remain on the fusion mechanism that eventually lead to severe discrepancies in the calculated formation probabilities coming from different fusion models. Purpose: In the present work, we...
Models of direct reactions and quantum pre-equilibrium for nucleon scattering on spherical nuclei
International Nuclear Information System (INIS)
Dupuis, M.
2006-01-01
When a nucleon collides with a target nucleus, several reactions may occur: elastic and inelastic scatterings, charge exchange... In order to describe these reactions, different models are involved: the direct reactions, pre-equilibrium and compound nucleus models. Our goal is to study, within a quantum framework and without any adjustable parameter, the direct and pre-equilibrium reactions for nucleons scatterings off double closed-shell nuclei. We first consider direct reactions: we are studying nucleon scattering with the Melbourne G-matrix, which represents the interaction between the projectile and one target nucleon, and with random phase approximation (RPA) wave functions which describe all target states. This is a fully microscopic approach since no adjustable parameters are involved. A second part is dedicated to the study of nucleon inelastic scattering for large energy transfer which necessarily involves the pre-equilibrium mechanism. Several models have been developed in the past to deal with pre-equilibrium. They start from the Born expansion of the transition amplitude which is associated to the inelastic process and they use several approximations which have not yet been tested. We have achieved some comparisons between second order cross sections which have been calculated with and without these approximations. Our results allow us to criticize some of these approximations and give several directions to improve the quantum pre-equilibrium models. (author)
Energy Technology Data Exchange (ETDEWEB)
Delaunay, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires
1967-07-01
Excitation functions of reaction cross-section {delta}{sub R} for protons were obtained between 5 and 11 MeV, for {sup 141}Pr and {sup 150}Nd by radioactive techniques and, between 9 and 12 MeV, for Cu and Ni by the transmission method. Results were compared to the prevision of the optical model. Calculations were made to see in what part {delta}{sub R} is able to reduce the ambiguities of the optical model. (author) [French] Des fonctions d'excitation de section efficace de reaction par protons {delta}{sub R} ont ete obtenues pour {sup 141}Pr et {sup 150}Nd, entre 5 et 11 MeV, par des methodes de radioactivite et pour Cu et Ni, entre 9 et 12 MeV, par la methode de transmission. Les resultats ont ete compares aux previsions du modele optique. Des calculs ont ete faits pour voir le role que peut jouer {delta}{sub R} pour diminuer les differentes ambiguites du modele optique. (auteur)
Near wall combustion modeling in spark ignition engines. Part B: Post-flame reactions
International Nuclear Information System (INIS)
Demesoukas, Sokratis; Caillol, Christian; Higelin, Pascal; Boiarciuc, Andrei; Floch, Alain
2015-01-01
Highlights: • Models for the post flame reactions (CO and hydrocarbons) and heat release rate are proposed. • ‘Freezing’ effect of CO kinetics is captured but equilibrium CO concentrations are low. • Reactive–diffusive processes are modeled for hydrocarbons and the last stage of combustion is captured. - Abstract: Reduced fuel consumption, low pollutant emissions and adequate output performance are key features in the contemporary design of spark ignition engines. Zero-dimensional numerical simulation is an attractive alternative to engine experiments for the evaluation of various engine configurations. Both flame front reaction and post-flame processes contribute to the heat release rate. The contribution of this work is to highlight and model the role of post-flame reactions (CO and hydrocarbons) in the heat release rate. The modeling approach to CO kinetics used two reactions considered to be dominant and thus more suitable for the description of CO chemical mechanism. Equilibrium concentrations of all the species involved were calculated by a two-zone thermodynamic model. The computed characteristic time of CO kinetics was found to be of a similar order to the results of complex chemistry simulations. The proposed model captured the ‘freezing’ effect (reaction rate is almost zero) for temperatures lower than 1800 K and followed the trends of the measured values at exhaust. However, a consistent underestimation of CO levels at the exhaust was observed. The impact of the remaining CO on the combustion efficiency is considerable especially for rich mixtures. For a remaining 0.4% CO mass fraction, the impact on combustion inefficiency is 0.1%. Unburnt hydrocarbon, which have not reacted within the flame front before quenching, diffuse in the burnt gas and react. In this work, a global reaction rate models the kinetic behavior of hydrocarbon. The diffusion process was modeled by a relaxation equation applied on the calculated kinetic concentration
Determination of appropriate models and parameters for premixing calculations
Energy Technology Data Exchange (ETDEWEB)
Park, Ik-Kyu; Kim, Jong-Hwan; Min, Beong-Tae; Hong, Seong-Wan
2008-03-15
The purpose of the present work is to use experiments that have been performed at Forschungszentrum Karlsruhe during about the last ten years for determining the most appropriate models and parameters for premixing calculations. The results of a QUEOS experiment are used to fix the parameters concerning heat transfer. The QUEOS experiments are especially suited for this purpose as they have been performed with small hot solid spheres. Therefore the area of heat exchange is known. With the heat transfer parameters fixed in this way, a PREMIX experiment is recalculated. These experiments have been performed with molten alumina (Al{sub 2}O{sub 3}) as a simulant of corium. Its initial temperature is 2600 K. With these experiments the models and parameters for jet and drop break-up are tested.
Determination of appropriate models and parameters for premixing calculations
International Nuclear Information System (INIS)
Park, Ik-Kyu; Kim, Jong-Hwan; Min, Beong-Tae; Hong, Seong-Wan
2008-03-01
The purpose of the present work is to use experiments that have been performed at Forschungszentrum Karlsruhe during about the last ten years for determining the most appropriate models and parameters for premixing calculations. The results of a QUEOS experiment are used to fix the parameters concerning heat transfer. The QUEOS experiments are especially suited for this purpose as they have been performed with small hot solid spheres. Therefore the area of heat exchange is known. With the heat transfer parameters fixed in this way, a PREMIX experiment is recalculated. These experiments have been performed with molten alumina (Al 2 O 3 ) as a simulant of corium. Its initial temperature is 2600 K. With these experiments the models and parameters for jet and drop break-up are tested
Calculating excess lifetime risk in relative risk models
International Nuclear Information System (INIS)
Vaeth, M.; Pierce, D.A.
1990-01-01
When assessing the impact of radiation exposure it is common practice to present the final conclusions in terms of excess lifetime cancer risk in a population exposed to a given dose. The present investigation is mainly a methodological study focusing on some of the major issues and uncertainties involved in calculating such excess lifetime risks and related risk projection methods. The age-constant relative risk model used in the recent analyses of the cancer mortality that was observed in the follow-up of the cohort of A-bomb survivors in Hiroshima and Nagasaki is used to describe the effect of the exposure on the cancer mortality. In this type of model the excess relative risk is constant in age-at-risk, but depends on the age-at-exposure. Calculation of excess lifetime risks usually requires rather complicated life-table computations. In this paper we propose a simple approximation to the excess lifetime risk; the validity of the approximation for low levels of exposure is justified empirically as well as theoretically. This approximation provides important guidance in understanding the influence of the various factors involved in risk projections. Among the further topics considered are the influence of a latent period, the additional problems involved in calculations of site-specific excess lifetime cancer risks, the consequences of a leveling off or a plateau in the excess relative risk, and the uncertainties involved in transferring results from one population to another. The main part of this study relates to the situation with a single, instantaneous exposure, but a brief discussion is also given of the problem with a continuous exposure at a low-dose rate
Modeling and calculation of open carbon dioxide refrigeration system
International Nuclear Information System (INIS)
Cai, Yufei; Zhu, Chunling; Jiang, Yanlong; Shi, Hong
2015-01-01
Highlights: • A model of open refrigeration system is developed. • The state of CO 2 has great effect on Refrigeration capacity loss by heat transfer. • Refrigeration capacity loss by remaining CO 2 has little relation to the state of CO 2 . • Calculation results are in agreement with the test results. - Abstract: Based on the analysis of the properties of carbon dioxide, an open carbon dioxide refrigeration system is proposed, which is responsible for the situation without external electricity unit. A model of open refrigeration system is developed, and the relationship between the storage environment of carbon dioxide and refrigeration capacity is conducted. Meanwhile, a test platform is developed to simulation the performance of the open carbon dioxide refrigeration system. By comparing the theoretical calculations and the experimental results, several conclusions are obtained as follows: refrigeration capacity loss by heat transfer in supercritical state is much more than that in two-phase region and the refrigeration capacity loss by remaining carbon dioxide has little relation to the state of carbon dioxide. The results will be helpful to the use of open carbon dioxide refrigeration
African Journals Online (AJOL)
abp
19 oct. 2017 ... Reaction to Mohamed Said Nakhli et al. concerning the article: "When the axillary block remains the only alternative in a 5 year old child". .... Bertini L1, Savoia G, De Nicola A, Ivani G, Gravino E, Albani A et al ... 2010;7(2):101-.
Chen, Zhengzheng; Zhang, Xu
2015-01-01
Based on first-principles calculations, we predict that penta-twinned Cu nanowires (NWs) are superior to conventional Cu catalysts for CO2 electroreduction. The penta-twinned NWs possess a combination of ultrahigh mechanical strength, large surface-to-volume ratios and an abundance of undercoordinated adsorption sites, all desirable for CO2 electroreduction. In particular, we show that the penta-twinned Cu NWs can withstand elastic strains orders of magnitude higher than their conventional counterpart, and as a result their CO2 electroreduction activities can be significantly enhanced by elastic tensile strains. With a moderate tensile strain, the bias potential for methane production at a decent current density (2 mA cm–2) can be reduced by 50%. On the other hand, the competing hydrogen evolution reaction can be suppressed by the tensile strains. The presence of H at the NW surface is found to have a minor effect on CO2 electroreduction. Finally, we propose to use graphene as a substrate to stretch deposited Cu NWs. PMID:28757974
International Nuclear Information System (INIS)
Ahmadi, A.; Meyer, M.; Rouzineau, D.; Prevost, M.; Alix, P.; Laloue, N.
2010-01-01
This paper gives the first step of the development of a rigorous multicomponent reactive separation model. Such a model is highly essential to further the optimization of acid gases removal plants (CO 2 capture, gas treating, etc.) in terms of size and energy consumption, since chemical solvents are conventionally used. Firstly, two main modelling approaches are presented: the equilibrium-based and the rate-based approaches. Secondly, an extended rate-based model with rigorous modelling methodology for diffusion-reaction phenomena is proposed. The film theory and the generalized Maxwell-Stefan equations are used in order to characterize multicomponent interactions. The complete chain of chemical reactions is taken into account. The reactions can be kinetically controlled or at chemical equilibrium, and they are considered for both liquid film and liquid bulk. Thirdly, the method of numerical resolution is described. Coupling the generalized Maxwell-Stefan equations with chemical equilibrium equations leads to a highly non-linear Differential-Algebraic Equations system known as DAE index 3. The set of equations is discretized with finite-differences as its integration by Gear method is complex. The resulting algebraic system is resolved by the Newton- Raphson method. Finally, the present model and the associated methods of numerical resolution are validated for the example of esterification of methanol. This archetype non-electrolytic system permits an interesting analysis of reaction impact on mass transfer, especially near the phase interface. The numerical resolution of the model by Newton-Raphson method gives good results in terms of calculation time and convergence. The simulations show that the impact of reactions at chemical equilibrium and that of kinetically controlled reactions with high kinetics on mass transfer is relatively similar. Moreover, the Fick's law is less adapted for multicomponent mixtures where some abnormalities such as counter
Fereidonnejad, R.; Sadeghi, H.; Ghambari, M.
2018-03-01
In this work, the effect of multi-phonon excitation on heavy-ion fusion reactions has been studied and fusion barrier distributions of energy intervals near and below the Coulomb barrier have been studied for 16,17,18O + 16O reactions. The structure and deformation of nuclear projectiles have been studied. Given the adaptation of computations to experimental data, our calculations predict the behavior of reactions in intervals of energy in which experimental measurements are not available. In addition the S-factor for these reactions has been calculated. The results showed that the structure and deformation of a nuclear projectile are important factors. The S-factor, obtained in the coupled-channel calculations for the {}^{16}O + {}^{16}O, {}^{17}O +{}^{16}O and {}^{18}O +{}^{16}O reactions, showed good agreement with the experimental data and had a maximum value at an energy near 5, 4.5 and 4 MeV, respectively.
Oppewal, H.; Louviere, J.J.; Timmermans, H.J.P.
2000-01-01
This article proposes and demonstrates how conjoint methods can be adapted to allow the modeling of managerial reactions to various changes in economic and competitive environments and their effects on observed sales levels. Because in general micro-level data on strategic decision making over time
Computational models for probabilistic neutronic calculation in TADSEA
International Nuclear Information System (INIS)
Garcia, Jesus A.R.; Curbelo, Jesus P.; Hernandez, Carlos R.G.; Oliva, Amaury M.; Lira, Carlos A.B.O.
2013-01-01
The Very High Temperature Reactor is one of the main candidates for the next generation of nuclear power plants. In pebble bed reactors, the fuel is contained within graphite pebbles in the form of TRISO particles, which form a randomly packed bed inside a graphite-walled cylindrical cavity. In previous studies, the conceptual design of a Transmutation Advanced Device for Sustainable Energy Applications (TADSEA) has been made. The TADSEA is a pebble-bed ADS cooled by helium and moderated by graphite. In order to simulate the TADSEA correctly, the double heterogeneity of the system must be considered. It consists on randomly located pebbles into the core and randomly located TRISO particles into the fuel pebbles. These features are often neglected due to the difficulty to model with MCNP code. The main reason is that there is a limited number of cells and surfaces to be defined. In this paper a computational tool, which allows to get a new geometrical model for fuel pebble to neutronic calculation with MCNPX, was presented. The heterogeneity of system is considered, and also the randomly located TRISO particles inside the pebble. There are also compared several neutronic computational models for TADSEA's fuel pebbles in order to study heterogeneity effects. On the other hand the boundary effect given by the intersection between the pebble surface and the TRISO particles could be significative in the multiplicative properties. A model to study this e ect is also presented. (author)
Volume-based geometric modeling for radiation transport calculations
International Nuclear Information System (INIS)
Li, Z.; Williamson, J.F.
1992-01-01
Accurate theoretical characterization of radiation fields is a valuable tool in the design of complex systems, such as linac heads and intracavitary applicators, and for generation of basic dose calculation data that is inaccessible to experimental measurement. Both Monte Carlo and deterministic solutions to such problems require a system for accurately modeling complex 3-D geometries that supports ray tracing, point and segment classification, and 2-D graphical representation. Previous combinatorial approaches to solid modeling, which involve describing complex structures as set-theoretic combinations of simple objects, are limited in their ease of use and place unrealistic constraints on the geometric relations between objects such as excluding common boundaries. A new approach to volume-based solid modeling has been developed which is based upon topologically consistent definitions of boundary, interior, and exterior of a region. From these definitions, FORTRAN union, intersection, and difference routines have been developed that allow involuted and deeply nested structures to be described as set-theoretic combinations of ellipsoids, elliptic cylinders, prisms, cones, and planes that accommodate shared boundaries. Line segments between adjacent intersections on a trajectory are assigned to the appropriate region by a novel sorting algorithm that generalizes upon Siddon's approach. Two 2-D graphic display tools are developed to help the debugging of a given geometric model. In this paper, the mathematical basis of our system is described, it is contrasted to other approaches, and examples are discussed
Updated thermal model using simplified short-wave radiosity calculations
International Nuclear Information System (INIS)
Smith, J.A.; Goltz, S.M.
1994-01-01
An extension to a forest canopy thermal radiance model is described that computes the short-wave energy flux absorbed within the canopy by solving simplified radiosity equations describing flux transfers between canopy ensemble classes partitioned by vegetation layer and leaf slope. Integrated short-wave reflectance and transmittance-factors obtained from measured leaf optical properties were found to be nearly equal for the canopy studied. Short-wave view factor matrices were approximated by combining the average leaf scattering coefficient with the long-wave view factor matrices already incorporated in the model. Both the updated and original models were evaluated for a dense spruce fir forest study site in Central Maine. Canopy short-wave absorption coefficients estimated from detailed Monte Carlo ray tracing calculations were 0.60, 0.04, and 0.03 for the top, middle, and lower canopy layers corresponding to leaf area indices of 4.0, 1.05, and 0.25. The simplified radiosity technique yielded analogous absorption values of 0.55, 0.03, and 0.01. The resulting root mean square error in modeled versus measured canopy temperatures for all layers was less than 1°C with either technique. Maximum error in predicted temperature using the simplified radiosity technique was approximately 2°C during peak solar heating. (author)
Updated thermal model using simplified short-wave radiosity calculations
Energy Technology Data Exchange (ETDEWEB)
Smith, J. A.; Goltz, S. M.
1994-02-15
An extension to a forest canopy thermal radiance model is described that computes the short-wave energy flux absorbed within the canopy by solving simplified radiosity equations describing flux transfers between canopy ensemble classes partitioned by vegetation layer and leaf slope. Integrated short-wave reflectance and transmittance-factors obtained from measured leaf optical properties were found to be nearly equal for the canopy studied. Short-wave view factor matrices were approximated by combining the average leaf scattering coefficient with the long-wave view factor matrices already incorporated in the model. Both the updated and original models were evaluated for a dense spruce fir forest study site in Central Maine. Canopy short-wave absorption coefficients estimated from detailed Monte Carlo ray tracing calculations were 0.60, 0.04, and 0.03 for the top, middle, and lower canopy layers corresponding to leaf area indices of 4.0, 1.05, and 0.25. The simplified radiosity technique yielded analogous absorption values of 0.55, 0.03, and 0.01. The resulting root mean square error in modeled versus measured canopy temperatures for all layers was less than 1°C with either technique. Maximum error in predicted temperature using the simplified radiosity technique was approximately 2°C during peak solar heating. (author)
Modelling biochemical reaction systems by stochastic differential equations with reflection.
Niu, Yuanling; Burrage, Kevin; Chen, Luonan
2016-05-07
In this paper, we gave a new framework for modelling and simulating biochemical reaction systems by stochastic differential equations with reflection not in a heuristic way but in a mathematical way. The model is computationally efficient compared with the discrete-state Markov chain approach, and it ensures that both analytic and numerical solutions remain in a biologically plausible region. Specifically, our model mathematically ensures that species numbers lie in the domain D, which is a physical constraint for biochemical reactions, in contrast to the previous models. The domain D is actually obtained according to the structure of the corresponding chemical Langevin equations, i.e., the boundary is inherent in the biochemical reaction system. A variant of projection method was employed to solve the reflected stochastic differential equation model, and it includes three simple steps, i.e., Euler-Maruyama method was applied to the equations first, and then check whether or not the point lies within the domain D, and if not perform an orthogonal projection. It is found that the projection onto the closure D¯ is the solution to a convex quadratic programming problem. Thus, existing methods for the convex quadratic programming problem can be employed for the orthogonal projection map. Numerical tests on several important problems in biological systems confirmed the efficiency and accuracy of this approach. Copyright © 2016 Elsevier Ltd. All rights reserved.
Modelling of structural effects on chemical reactions in turbulent flows
Energy Technology Data Exchange (ETDEWEB)
Gammelsaeter, H.R.
1997-12-31
Turbulence-chemistry interactions are analysed using algebraic moment closure for the chemical reaction term. The coupling between turbulence and chemical length and time scales generate a complex interaction process. This interaction process is called structural effects in this work. The structural effects are shown to take place on all scales between the largest scale of turbulence and the scales of the molecular motions. The set of equations describing turbulent correlations involved in turbulent reacting flows are derived. Interactions are shown schematically using interaction charts. Algebraic equations for the turbulent correlations in the reaction rate are given using the interaction charts to include the most significant couplings. In the frame of fundamental combustion physics, the structural effects appearing on the small scales of turbulence are proposed modelled using a discrete spectrum of turbulent scales. The well-known problem of averaging the Arrhenius law, the specific reaction rate, is proposed solved using a presumed single variable probability density function and a sub scale model for the reaction volume. Although some uncertainties are expected, the principles are addressed. Fast chemistry modelling is shown to be consistent in the frame of algebraic moment closure when the turbulence-chemistry interaction is accounted for in the turbulent diffusion. The modelling proposed in this thesis is compared with experimental data for an laboratory methane flame and advanced probability density function modelling. The results show promising features. Finally it is shown a comparison with full scale measurements for an industrial burner. All features of the burner are captured with the model. 41 refs., 33 figs.
Energy Technology Data Exchange (ETDEWEB)
Kneur, J.L
2006-06-15
This document is divided into 2 parts. The first part describes a particular re-summation technique of perturbative series that can give a non-perturbative results in some cases. We detail some applications in field theory and in condensed matter like the calculation of the effective temperature of Bose-Einstein condensates. The second part deals with the minimal supersymmetric standard model. We present an accurate calculation of the mass spectrum of supersymmetric particles, a calculation of the relic density of supersymmetric black matter, and the constraints that we can infer from models.
Fission cross-section calculations and the multi-modal fission model
International Nuclear Information System (INIS)
Hambsch, F.J.
2004-01-01
New, self consistent, neutron-induced reaction cross section calculations for 235,238 U, 237 Np have been performed. The statistical model code STATIS was improved to take into account the multimodality of the fission process. The three most dominant fission modes, the two asymmetric standards I (S1) and standard II (S2) modes and the symmetric superlong (SL) mode have been taken into account. De-convoluted fission cross sections for those modes for 235,238 U(n,f) and 237 Np(n,f) based on experimental branching ratios, were calculated for the first time up to the second chance fission threshold. For 235 U(n,f), the calculations being made up to 28 MeV incident neutron energy, higher fission chances have been considered. This implied the need for additional calculations for the neighbouring isotopes. As a side product also mass yield distributions could be calculated at energies hitherto not accessible by experiment. Experimental validation of the predictions is being envisaged
Morison, K R; Hutchinson, C A
2009-01-01
The Weissler reaction in which iodide is oxidised to a tri-iodide complex (I(3)(-)) has been widely used for measurement of the intensity of ultrasonic and hydrodynamic cavitation. It was used in this work to compare ultrasonic cavitation at 24 kHz with hydrodynamic cavitation using two different devices, one a venturi and the other a sudden expansion, operated up to 8.7 bar. Hydrodynamic cavitation had a maximum efficiency of about 5 x 10(-11) moles of I(3)(-) per joule of energy compared with the maximum of almost 8 x 10(-11) mol J(-1) for ultrasonic cavitation. Hydrodynamic cavitation was found to be most effective at 10 degrees C compared with 20 degrees C and 30 degrees C and at higher upstream pressures. However, it was found that in hydrodynamic conditions, even without cavitation, I(3)(-) was consumed at a rapid rate leading to an equilibrium concentration. It was concluded that the Weissler reaction was not a good model reaction for the assessment of the effectiveness of hydrodynamic cavitation.
Cluster model calculations of the solid state materials electron structure
International Nuclear Information System (INIS)
Pelikan, P.; Biskupic, S.; Banacky, P.; Zajac, A.; Svrcek, A.; Noga, J.
1997-01-01
Materials of the general composition ACuO 2 are the parent compounds of so called infinite layer superconductors. In the paper presented the electron structure of the compounds CaCuO 2 , SrCuO2, Ca 0.86 Sr 0.14 CuO2 and Ca 0.26 Sr 0.74 CuO 2 were calculated. The cluster models consisting of 192 atoms were computed using quasi relativistic version of semiempirical INDO method. The obtained results indicate the strong ionicity of Ca/Sr-O bonds and high covalency of Cu-bonds. The width of energy gap at the Fermi level increases as follows: Ca 0.26 Sr 0.74 CuO 2 0.86 Sr 0.14 CuO2 2 . This order correlates with the fact that materials of the composition Ca x Sr 1-x CuO 2 have have the high temperatures of the superconductive transition (up to 110 K). Materials partially substituted by Sr 2+ have also the higher density of states in the close vicinity at the Fermi level that ai the additional condition for the possibility of superconductive transition. It was calculated the strong influence of the vibration motions to the energy gap at the Fermi level. (authors). 1 tabs., 2 figs., 10 refs
DEFF Research Database (Denmark)
Gaspar, Jozsef; Fosbøl, Philip Loldrup
2017-01-01
Reactive absorption is a key process for gas separation and purification and it is the main technology for CO2 capture. Thus, reliable and simple mathematical models for mass transfer rate calculation are essential. Models which apply to parallel interacting and non-interacting reactions, for all......, desorption and pinch conditions.In this work, we apply the GM model to multiple parallel reactions. We deduce the model for piperazine (PZ) CO2 capture and we validate it against wetted-wall column measurements using 2, 5 and 8 molal PZ for temperatures between 40 °C and 100 °C and CO2 loadings between 0.......23 and 0.41 mol CO2/2 mol PZ. We show that overall second order kinetics describes well the reaction between CO2 and PZ accounting for the carbamate and bicarbamate reactions. Here we prove the GM model for piperazine and MEA but we expect that this practical approach is applicable for various amines...
Doubleday, Charles; Armas, Randy; Walker, Dana; Cosgriff, Christopher V; Greer, Edyta M
2017-10-09
Multidimensional tunneling calculations are carried out for 13 reactions, to test the scope of heavy-atom tunneling in organic chemistry, and to check the accuracy of one-dimensional tunneling models. The reactions include pericyclic, cycloaromatization, radical cyclization and ring opening, and S N 2. When compared at the temperatures that give the same effective rate constant of 3×10 -5 s -1 , tunneling accounts for 25-95 % of the rate in 8 of the 13 reactions. Values of transmission coefficients predicted by Bell's formula, κ Bell , agree well with multidimensional tunneling (canonical variational transition state theory with small curvature tunneling), κ SCT . Mean unsigned deviations of κ Bell vs. κ SCT are 0.08, 0.04, 0.02 at 250, 300 and 400 K. This suggests that κ Bell is a useful first choice for predicting transmission coefficients in heavy-atom tunnelling. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
International Nuclear Information System (INIS)
Schatz, G.C.; Walch, S.P.; Wagner, A.F.
1980-01-01
We present ab initio (GVB--POL--CI) calculations for enough of the region about the abstraction and exchange saddle points for H(T)+CH 4 (CD 4 ) to perform a full normal mode analysis of the transition states. The resulting normal mode frequencies are compared to four other published surfaces: an ab initio UHF--SCF calculation by Carsky and Zahradnik, a semiempirical surface by Raff, and two semiempirical surfaces by Kurylo, Hollinden, and Timmons. Significant quantitative and qualitative differences exist between the POL--CI results and those of the other surfaces. Transition state theory rate constants and vibrationally adiabatic reaction threshold energies were computed for all surfaces and compared to available experimental values. For abstraction, the POL--CI rates are in good agreement with experimental rates and in better agreement than are the rates of any of the other surfaces. For exchange, uncertainties in the experimental values and in the importance of vibrationally nonadiabatic effects cloud the comparison of theory to experiment. Tentative conclusions are that the POL--CI barrier is too low by several kcal. Unless vibrationaly nonadiabatic effects are severe, the POL--CI surface is still in better agreement with experiment than are the other surfaces. The rates for a simple 3-atom transition state theory model (where CH 3 is treated as an atom) are compared to the rates for the full 6-atom model. The kinetic energy coupling of reaction coordinate modes to methyl group modes is identified as being of primary importance in determining the accuracy of the 3-atom model for this system. Substantial coupling in abstraction, but not exchange, causes the model to fail for abstraction but succeed for exchange
Selection of models to calculate the LLW source term
International Nuclear Information System (INIS)
Sullivan, T.M.
1991-10-01
Performance assessment of a LLW disposal facility begins with an estimation of the rate at which radionuclides migrate out of the facility (i.e., the source term). The focus of this work is to develop a methodology for calculating the source term. In general, the source term is influenced by the radionuclide inventory, the wasteforms and containers used to dispose of the inventory, and the physical processes that lead to release from the facility (fluid flow, container degradation, wasteform leaching, and radionuclide transport). In turn, many of these physical processes are influenced by the design of the disposal facility (e.g., infiltration of water). The complexity of the problem and the absence of appropriate data prevent development of an entirely mechanistic representation of radionuclide release from a disposal facility. Typically, a number of assumptions, based on knowledge of the disposal system, are used to simplify the problem. This document provides a brief overview of disposal practices and reviews existing source term models as background for selecting appropriate models for estimating the source term. The selection rationale and the mathematical details of the models are presented. Finally, guidance is presented for combining the inventory data with appropriate mechanisms describing release from the disposal facility. 44 refs., 6 figs., 1 tab
International Nuclear Information System (INIS)
Palau, J.M.; Cathalau, S.; Hudelot, J.P.; Barran, F.; Bellanger, V.; Magnaud, C.; Moreau, F.
2011-01-01
Burnable poisons are extensively used by Light Water Reactor designers in order to preserve the fuel reactivity potential and increase the cycle length (without increasing the uranium enrichment). In the industrial two-steps (assembly 2D transport-core 3D diffusion) calculation schemes these heterogeneities yield to strong flux and cross-sections perturbations that have to be taken into account in the final 3D burn-up calculations. This paper presents the application of an enhanced cross-section interpolation model (implemented in the French CRONOS2 code) to LWR (highly poisoned) depleted core calculations. The principle is to use the absorbers (or actinide) concentrations as the new interpolation parameters instead of the standard local burnup/fluence parameters. It is shown by comparing the standard (burnup/fluence) and new (concentration) interpolation models and using the lattice transport code APOLLO2 as a numerical reference that reactivity and local reaction rate prediction of a 2x2 LWR assembly configuration (slab geometry) is significantly improved with the concentration interpolation model. Gains on reactivity and local power predictions (resp. more than 1000 pcm and 20 % discrepancy reduction compared to the reference APOLLO2 scheme) are obtained by using this model. In particular, when epithermal absorbers are inserted close to thermal poison the 'shadowing' ('screening') spectral effects occurring during control operations are much more correctly modeled by concentration parameters. Through this outstanding example it is highlighted that attention has to be paid to the choice of cross-section interpolation parameters (burnup 'indicator') in core calculations with few energy groups and variable geometries all along the irradiation cycle. Actually, this new model could be advantageously applied to steady-state and transient LWR heterogeneous core computational analysis dealing with strong spectral-history variations under
Calculational models of close-spaced thermionic converters
International Nuclear Information System (INIS)
McVey, J.B.
1983-01-01
Two new calculational models have been developed in conjunction with the SAVTEC experimental program. These models have been used to analyze data from experimental close-spaced converters, providing values for spacing, electrode work functions, and converter efficiency. They have also been used to make performance predictions for such converters over a wide range of conditions. Both models are intended for use in the collisionless (Knudsen) regime. They differ from each other in that the simpler one uses a Langmuir-type formulation which only considers electrons emitted from the emitter. This approach is implemented in the LVD (Langmuir Vacuum Diode) computer program, which has the virtue of being both simple and fast. The more complex model also includes both Saha-Langmuir emission of positive cesium ions from the emitter and collector back emission. Computer implementation is by the KMD1 (Knudsen Mode Diode) program. The KMD1 model derives the particle distribution functions from the Vlasov equation. From these the particle densities are found for various interelectrode motive shapes. Substituting the particle densities into Poisson's equation gives a second order differential equation for potential. This equation can be integrated once analytically. The second integration, which gives the interelectrode motive, is performed numerically by the KMD1 program. This is complicated by the fact that the integrand is often singular at one end point of the integration interval. The program performs a transformation on the integrand to make it finite over the entire interval. Once the motive has been computed, the output voltage, current density, power density, and efficiency are found. The program is presently unable to operate when the ion richness ratio β is between about .8 and 1.0, due to the occurrence of oscillatory motives
van der Heijden, R T; Heijnen, J J; Hellinga, C; Romein, B; Luyben, K C
1994-01-05
Measurements provide the basis for process monitoring and control as well as for model development and validation. Systematic approaches to increase the accuracy and credibility of the empirical data set are therefore of great value. In (bio)chemical conversions, linear conservation relations such as the balance equations for charge, enthalpy, and/or chemical elements, can be employed to relate conversion rates. In a pactical situation, some of these rates will be measured (in effect, be calculated directly from primary measurements of, e.g., concentrations and flow rates), as others can or cannot be calculated from the measured ones. When certain measured rates can also be calculated from other measured rates, the set of equations, the accuracy and credibility of the measured rates can indeed be improved by, respectively, balancing and gross error diagnosis. The balanced conversion rates are more accurate, and form a consistent set of data, which is more suitable for further application (e.g., to calculate nonmeasured rates) than the raw measurements. Such an approach has drawn attention in previous studies. The current study deals mainly with the problem of mathematically classifying the conversion rates into balanceable and calculable rates, given the subset of measured rates. The significance of this problem is illustrated with some examples. It is shown that a simple matrix equation can be derived that contains the vector of measured conversion rates and the redundancy matrix R. Matrix R plays a predominant role in the classification problem. In supplementary articles, significance of the redundancy matrix R for an improved gross error diagnosis approach will be shown. In addition, efficient equations have been derived to calculate the balanceable and/or calculable rates. The method is completely based on matrix algebra (principally different from the graph-theoretical approach), and it is easily implemented into a computer program. (c) 1994 John Wiley & Sons
Phenomenological model for non-equilibrium deuteron emission in nucleon induced reactions
International Nuclear Information System (INIS)
Broeders, C.H.M.; Konobeyev, A.Yu.
2005-01-01
A new approach is proposed for the calculation of non-equilibrium deuteron energy distributions in nuclear reactions induced by nucleons of intermediate energies. It combines the model of the nucleon pick-up, the coalescence and the deuteron knock-out. Emission and absorption rates for excited particles are described by the pre-equilibrium hybrid model. The model of Sato, Iwamoto, Harada is used to describe the nucleon pick-up and the coalescence of nucleons from the exciton configurations starting from (2p, 1h). The model of deuteron knock-out is formulated taking into account the Pauli principle for the nucleon-deuteron interaction inside a nucleus. The contribution of the direct nucleon pick-up is described phenomenologically. The multiple pre-equilibrium emission of particles is taken into account. The calculated deuteron energy distributions are compared with experimental data from 12 C to 209 Bi. (orig.)
Experimental and theoretical data on ion-molecule-reactions relevant for plasma modelling
International Nuclear Information System (INIS)
Hansel, A.; Praxmarer, C.; Lindinger, W.
1995-01-01
Despite the fact that the rate coefficients of hundreds of ion-molecule-reactions have been published in the literature, much more data are required for the purpose of plasma modelling. Many ion molecule reactions have rate coefficients, k, as large as the collisional limiting value, k c , i.e. the rate coefficients k c at which ion-neutral collision complexes are formed are close to the actual rate coefficients observed. In the case of the interaction of an ion with a non polar molecule, k c , is determined by the Langevin limiting value k L being typically 10 -9 cm 3 s -1 . However, when ions react with polar molecules k c is predicted by the average dipole orientation (ADO) theory. These classical theories yield accurate rate coefficients at thermal and elevated temperatures for practically all proton transfer as well as for many charge transfer and hydrogen abstraction reactions. The agreement between experimental and calculated values is usually better than ±20% and in the case of proton transfer reactions the agreement seems to be even better as recent investigations have shown. Even the interaction of the permanent ion dipole with non polar and polar neutrals can be taken into account to predict reaction rate coefficients as has been shown very recently in reactions of the highly polar ion ArH 3 + with various neutrals
Diabatic models with transferrable parameters for generalized chemical reactions
International Nuclear Information System (INIS)
Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S
2017-01-01
Diabatic models applied to adiabatic electron-transfer theory yield many equations involving just a few parameters that connect ground-state geometries and vibration frequencies to excited-state transition energies and vibration frequencies to the rate constants for electron-transfer reactions, utilizing properties of the conical-intersection seam linking the ground and excited states through the Pseudo Jahn-Teller effect. We review how such simplicity in basic understanding can also be obtained for general chemical reactions. The key feature that must be recognized is that electron-transfer (or hole transfer) processes typically involve one electron (hole) moving between two orbitals, whereas general reactions typically involve two electrons or even four electrons for processes in aromatic molecules. Each additional moving electron leads to new high-energy but interrelated conical-intersection seams that distort the shape of the critical lowest-energy seam. Recognizing this feature shows how conical-intersection descriptors can be transferred between systems, and how general chemical reactions can be compared using the same set of simple parameters. Mathematical relationships are presented depicting how different conical-intersection seams relate to each other, showing that complex problems can be reduced into an effective interaction between the ground-state and a critical excited state to provide the first semi-quantitative implementation of Shaik’s “twin state” concept. Applications are made (i) demonstrating why the chemistry of the first-row elements is qualitatively so different to that of the second and later rows, (ii) deducing the bond-length alternation in hypothetical cyclohexatriene from the observed UV spectroscopy of benzene, (iii) demonstrating that commonly used procedures for modelling surface hopping based on inclusion of only the first-derivative correction to the Born-Oppenheimer approximation are valid in no region of the chemical
Directory of Open Access Journals (Sweden)
Shim S.M.
2012-01-01
Full Text Available The performance of the CO2 absorber column using mono-ethanolamine (MEA solution as chemical solvent are predicted by a One-Dimensional (1-D rate based model in the present study. 1-D Mass and heat balance equations of vapor and liquid phase are coupled with interfacial mass transfer model and vapor-liquid equilibrium model. The two-film theory is used to estimate the mass transfer between the vapor and liquid film. Chemical reactions in MEA-CO2-H2O system are considered to predict the equilibrium pressure of CO2 in the MEA solution. The mathematical and reaction kinetics models used in this work are calculated by using in-house code. The numerical results are validated in the comparison of simulation results with experimental and simulation data given in the literature. The performance of CO2 absorber column is evaluated by the 1-D rate based model using various reaction rate coefficients suggested by various researchers. When the rate of liquid to gas mass flow rate is about 8.3, 6.6, 4.5 and 3.1, the error of CO2 loading and the CO2 removal efficiency using the reaction rate coefficients of Aboudheir et al. is within about 4.9 % and 5.2 %, respectively. Therefore, the reaction rate coefficient suggested by Aboudheir et al. among the various reaction rate coefficients used in this study is appropriate to predict the performance of CO2 absorber column using MEA solution. [Acknowledgement. This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF, funded by the Ministry of Education, Science and Technology (2011-0017220].
The Updated BaSTI Stellar Evolution Models and Isochrones. I. Solar-scaled Calculations
Hidalgo, Sebastian L.; Pietrinferni, Adriano; Cassisi, Santi; Salaris, Maurizio; Mucciarelli, Alessio; Savino, Alessandro; Aparicio, Antonio; Silva Aguirre, Victor; Verma, Kuldeep
2018-04-01
We present an updated release of the BaSTI (a Bag of Stellar Tracks and Isochrones) stellar model and isochrone library for a solar-scaled heavy element distribution. The main input physics that have been changed from the previous BaSTI release include the solar metal mixture, electron conduction opacities, a few nuclear reaction rates, bolometric corrections, and the treatment of the overshooting efficiency for shrinking convective cores. The new model calculations cover a mass range between 0.1 and 15 M ⊙, 22 initial chemical compositions between [Fe/H] = ‑3.20 and +0.45, with helium to metal enrichment ratio dY/dZ = 1.31. The isochrones cover an age range between 20 Myr and 14.5 Gyr, consistently take into account the pre-main-sequence phase, and have been translated to a large number of popular photometric systems. Asteroseismic properties of the theoretical models have also been calculated. We compare our isochrones with results from independent databases and with several sets of observations to test the accuracy of the calculations. All stellar evolution tracks, asteroseismic properties, and isochrones are made available through a dedicated web site.
Diffusion-controlled reactions modeling in Geant4-DNA
Energy Technology Data Exchange (ETDEWEB)
Karamitros, M., E-mail: matkara@gmail.com [CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France); CNRS, INCIA, UMR 5287, F-33400 Talence (France); Luan, S. [University of New Mexico, Department of Computer Science, Albuquerque, NM (United States); Bernal, M.A. [Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, SP (Brazil); Allison, J. [Geant4 Associates International Ltd (United Kingdom); Baldacchino, G. [CEA Saclay, IRAMIS, LIDYL, Radiation Physical Chemistry Group, F-91191 Gif sur Yvette Cedex (France); CNRS, UMR3299, SIS2M, F-91191 Gif sur Yvette Cedex (France); Davidkova, M. [Nuclear Physics Institute of the ASCR, Prague (Czech Republic); Francis, Z. [Saint Joseph University, Faculty of Sciences, Department of Physics, Mkalles, Beirut (Lebanon); Friedland, W. [Helmholtz Zentrum München, German Research Center for Environmental Health, Institute of Radiation Protection, Ingolstädter Landstr. 1, 85764 Neuherberg (Germany); Ivantchenko, V. [Ecoanalytica, 119899 Moscow (Russian Federation); Geant4 Associates International Ltd (United Kingdom); Ivantchenko, A. [Geant4 Associates International Ltd (United Kingdom); Mantero, A. [SwHaRD s.r.l., via Buccari 9, 16153 Genova (Italy); Nieminem, P.; Santin, G. [ESA-ESTEC, 2200 AG Noordwijk (Netherlands); Tran, H.N. [Division of Nuclear Physics and Faculty of Applied Sciences, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Stepan, V. [CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France); Nuclear Physics Institute of the ASCR, Prague (Czech Republic); Incerti, S., E-mail: incerti@cenbg.in2p3.fr [CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France)
2014-10-01
Context Under irradiation, a biological system undergoes a cascade of chemical reactions that can lead to an alteration of its normal operation. There are different types of radiation and many competing reactions. As a result the kinetics of chemical species is extremely complex. The simulation becomes then a powerful tool which, by describing the basic principles of chemical reactions, can reveal the dynamics of the macroscopic system. To understand the dynamics of biological systems under radiation, since the 80s there have been on-going efforts carried out by several research groups to establish a mechanistic model that consists in describing all the physical, chemical and biological phenomena following the irradiation of single cells. This approach is generally divided into a succession of stages that follow each other in time: (1) the physical stage, where the ionizing particles interact directly with the biological material; (2) the physico-chemical stage, where the targeted molecules release their energy by dissociating, creating new chemical species; (3) the chemical stage, where the new chemical species interact with each other or with the biomolecules; (4) the biological stage, where the repairing mechanisms of the cell come into play. This article focuses on the modeling of the chemical stage. Method This article presents a general method of speeding-up chemical reaction simulations in fluids based on the Smoluchowski equation and Monte-Carlo methods, where all molecules are explicitly simulated and the solvent is treated as a continuum. The model describes diffusion-controlled reactions. This method has been implemented in Geant4-DNA. The keys to the new algorithm include: (1) the combination of a method to compute time steps dynamically with a Brownian bridge process to account for chemical reactions, which avoids costly fixed time step simulations; (2) a k–d tree data structure for quickly locating, for a given molecule, its closest reactants. The
International Nuclear Information System (INIS)
Katsuma, Masahiko; Kobayashi, Hiroshi; Sawada, Tetsuo; Sasa, Toshinobu
2005-01-01
The 1 GeV proton induced reaction on 208 Pb targets is analyzed by using the percolation model combined with the Atchison fission model. The fragment mass distribution and the isotopic production cross sections obtained from our model are compared with the experimental data. The trends of the fragment mass distribution for the 1 GeV proton induced reaction can be reproduced by our calculation in some degree. The order of magnitude for the calculated isotopic production cross sections at the calculated peak positions is similar to that of the experimental peak values. The calculated peak positions of the isotopic production cross sections are shifted to the heavier region than those of the experimental data. (author)
Calculating ε'/ε in the standard model
International Nuclear Information System (INIS)
Sharpe, S.R.
1988-01-01
The ingredients needed in order to calculate ε' and ε are described. Particular emphasis is given to the non-perturbative calculations of matrix elements by lattice methods. The status of the electromagnetic contribution to ε' is reviewed. 15 refs
Energy Technology Data Exchange (ETDEWEB)
Matera, S.; Blomberg, S.; Hoffmann, M. J.; Zetterberg, J.; Gustafson, J.; Lundgren, E.; Reuter, K.
2015-06-17
We use multiscale modeling to analyze laser-induced fluorescence (LIF) measurements of the CO oxidation reaction over Pd(100) at near-ambient reaction conditions. Integrating density functional theory-based kinetic Monte Carlo simulations of the active catalyst into fluid-dynamical simulations of the mass transport inside the reactor chamber, we calculate the reaction product concentration directly above the catalyst surface. Comparing corresponding data calculated for different surface models against the measured LIF signals, we can discriminate the one that predominantly actuates the experimentally measured catalytic activity. For the probed CO oxidation reaction conditions, the experimental activity is due to pristine Pd(100) possibly coexisting with other (oxidic) domains on the surface.
Constraining statistical-model parameters using fusion and spallation reactions
Directory of Open Access Journals (Sweden)
Charity Robert J.
2011-10-01
Full Text Available The de-excitation of compound nuclei has been successfully described for several decades by means of statistical models. However, such models involve a large number of free parameters and ingredients that are often underconstrained by experimental data. We show how the degeneracy of the model ingredients can be partially lifted by studying different entrance channels for de-excitation, which populate different regions of the parameter space of the compound nucleus. Fusion reactions, in particular, play an important role in this strategy because they ﬁx three out of four of the compound-nucleus parameters (mass, charge and total excitation energy. The present work focuses on ﬁssion and intermediate-mass-fragment emission cross sections. We prove how equivalent parameter sets for fusion-ﬁssion reactions can be resolved using another entrance channel, namely spallation reactions. Intermediate-mass-fragment emission can be constrained in a similar way. An interpretation of the best-ﬁt IMF barriers in terms of the Wigner energies of the nascent fragments is discussed.
Comparative analysis of calculation models of railway subgrade
Directory of Open Access Journals (Sweden)
I.O. Sviatko
2013-08-01
Full Text Available Purpose. In transport engineering structures design, the primary task is to determine the parameters of foundation soil and nuances of its work under loads. It is very important to determine the parameters of shear resistance and the parameters, determining the development of deep deformations in foundation soils, while calculating the soil subgrade - upper track structure interaction. Search for generalized numerical modeling methods of embankment foundation soil work that include not only the analysis of the foundation stress state but also of its deformed one. Methodology. The analysis of existing modern and classical methods of numerical simulation of soil samples under static load was made. Findings. According to traditional methods of analysis of ground masses work, limitation and the qualitative estimation of subgrade deformations is possible only indirectly, through the estimation of stress and comparison of received values with the boundary ones. Originality. A new computational model was proposed in which it will be applied not only classical approach analysis of the soil subgrade stress state, but deformed state will be also taken into account. Practical value. The analysis showed that for accurate analysis of ground masses work it is necessary to develop a generalized methodology for analyzing of the rolling stock - railway subgrade interaction, which will use not only the classical approach of analyzing the soil subgrade stress state, but also take into account its deformed one.
Developed Hybrid Model for Propylene Polymerisation at Optimum Reaction Conditions
Directory of Open Access Journals (Sweden)
Mohammad Jakir Hossain Khan
2016-02-01
Full Text Available A statistical model combined with CFD (computational fluid dynamic method was used to explain the detailed phenomena of the process parameters, and a series of experiments were carried out for propylene polymerisation by varying the feed gas composition, reaction initiation temperature, and system pressure, in a fluidised bed catalytic reactor. The propylene polymerisation rate per pass was considered the response to the analysis. Response surface methodology (RSM, with a full factorial central composite experimental design, was applied to develop the model. In this study, analysis of variance (ANOVA indicated an acceptable value for the coefficient of determination and a suitable estimation of a second-order regression model. For better justification, results were also described through a three-dimensional (3D response surface and a related two-dimensional (2D contour plot. These 3D and 2D response analyses provided significant and easy to understand findings on the effect of all the considered process variables on expected findings. To diagnose the model adequacy, the mathematical relationship between the process variables and the extent of polymer conversion was established through the combination of CFD with statistical tools. All the tests showed that the model is an excellent fit with the experimental validation. The maximum extent of polymer conversion per pass was 5.98% at the set time period and with consistent catalyst and co-catalyst feed rates. The optimum conditions for maximum polymerisation was found at reaction temperature (RT 75 °C, system pressure (SP 25 bar, and 75% monomer concentration (MC. The hydrogen percentage was kept fixed at all times. The coefficient of correlation for reaction temperature, system pressure, and monomer concentration ratio, was found to be 0.932. Thus, the experimental results and model predicted values were a reliable fit at optimum process conditions. Detailed and adaptable CFD results were capable
Accurate Holdup Calculations with Predictive Modeling & Data Integration
Energy Technology Data Exchange (ETDEWEB)
Azmy, Yousry [North Carolina State Univ., Raleigh, NC (United States). Dept. of Nuclear Engineering; Cacuci, Dan [Univ. of South Carolina, Columbia, SC (United States). Dept. of Mechanical Engineering
2017-04-03
In facilities that process special nuclear material (SNM) it is important to account accurately for the fissile material that enters and leaves the plant. Although there are many stages and processes through which materials must be traced and measured, the focus of this project is material that is “held-up” in equipment, pipes, and ducts during normal operation and that can accumulate over time into significant quantities. Accurately estimating the holdup is essential for proper SNM accounting (vis-à-vis nuclear non-proliferation), criticality and radiation safety, waste management, and efficient plant operation. Usually it is not possible to directly measure the holdup quantity and location, so these must be inferred from measured radiation fields, primarily gamma and less frequently neutrons. Current methods to quantify holdup, i.e. Generalized Geometry Holdup (GGH), primarily rely on simple source configurations and crude radiation transport models aided by ad hoc correction factors. This project seeks an alternate method of performing measurement-based holdup calculations using a predictive model that employs state-of-the-art radiation transport codes capable of accurately simulating such situations. Inverse and data assimilation methods use the forward transport model to search for a source configuration that best matches the measured data and simultaneously provide an estimate of the level of confidence in the correctness of such configuration. In this work the holdup problem is re-interpreted as an inverse problem that is under-determined, hence may permit multiple solutions. A probabilistic approach is applied to solving the resulting inverse problem. This approach rates possible solutions according to their plausibility given the measurements and initial information. This is accomplished through the use of Bayes’ Theorem that resolves the issue of multiple solutions by giving an estimate of the probability of observing each possible solution. To use
Forced thermal cycling of catalytic reactions: experiments and modelling
DEFF Research Database (Denmark)
Jensen, Søren; Olsen, Jakob Lind; Thorsteinsson, Sune
2007-01-01
Recent studies of catalytic reactions subjected to fast forced temperature oscillations have revealed a rate enhancement increasing with temperature oscillation frequency. We present detailed studies of the rate enhancement up to frequencies of 2.5 Hz. A maximum in the rate enhancement is observed...... at about 1 Hz. A model for the rate enhancement that includes the surface kinetics and the dynamic partial pressure variations in the reactor is introduced. The model predicts a levelling off of the rate enhancement with frequency at about 1 Hz. The experimentally observed decrease above 1 Hz is explained...
On microscopic simulations of systems with model chemical reactions
International Nuclear Information System (INIS)
Gorecki, J.; Gorecka, J.N.
1998-01-01
Large scale computer simulations of model chemical systems play the role of idealized experiments in which theories may be tested. In this paper we present two applications of microscopic simulations based on the reactive hard sphere model. We investigate the influence of internal fluctuations on an oscillating chemical system and observe how they modify the phase portrait of it. Another application, we consider, is concerned with the propagation of a chemical wave front associated with a thermally activated reaction. It is shown that the nonequilibrium effects increase the front velocity if compared with the velocity of the front generated by a nonactivated process characterized by the same rate constant. (author)
Glass operational file. Operational models and integration calculations
International Nuclear Information System (INIS)
Ribet, I.
2004-01-01
This document presents the operational choices of dominating phenomena, hypotheses, equations and numerical data of the parameters used in the two operational models elaborated for the calculation of the glass source terms with respect to the waste packages considered: existing packages (R7T7, AVM and CEA glasses) and future ones (UOX2, UOX3, UMo, others). The overall operational choices are justified and demonstrated and a critical analysis of the approach is systematically proposed. The use of the operational model (OPM) V 0 → V r , realistic, conservative and robust, is recommended for glasses with a high thermal and radioactive load, which represent the main part of the vitrified wastes. The OPM V 0 S, much more overestimating but faster to parameterize, can be used for the long-term behaviour forecasting of glasses with low thermal and radioactive load, considering today's lack of knowledge for the parameterization of a V 0 → V r type OPM. Efficiency estimations have been made for R7T7 glasses (OPM V 0 → V r ) and AVM glasses (OPM V 0 S), which correspond to more than 99.9% of the vitrified waste packages activity. The very contrasted results obtained, illustrate the importance of the choice of operational models: in conditions representative of a geologic disposal, the estimation of R7T7-type package lifetime exceeds several hundred thousands years. Even if the estimated lifetime of AVM packages is much shorter (because of the overestimating character of the OPM V 0 S), the release potential radiotoxicity is of the same order as the one of R7T7 packages. (J.S.)
Bayesian inference of chemical kinetic models from proposed reactions
Galagali, Nikhil
2015-02-01
© 2014 Elsevier Ltd. Bayesian inference provides a natural framework for combining experimental data with prior knowledge to develop chemical kinetic models and quantify the associated uncertainties, not only in parameter values but also in model structure. Most existing applications of Bayesian model selection methods to chemical kinetics have been limited to comparisons among a small set of models, however. The significant computational cost of evaluating posterior model probabilities renders traditional Bayesian methods infeasible when the model space becomes large. We present a new framework for tractable Bayesian model inference and uncertainty quantification using a large number of systematically generated model hypotheses. The approach involves imposing point-mass mixture priors over rate constants and exploring the resulting posterior distribution using an adaptive Markov chain Monte Carlo method. The posterior samples are used to identify plausible models, to quantify rate constant uncertainties, and to extract key diagnostic information about model structure-such as the reactions and operating pathways most strongly supported by the data. We provide numerical demonstrations of the proposed framework by inferring kinetic models for catalytic steam and dry reforming of methane using available experimental data.
A discrete model to study reaction-diffusion-mechanics systems.
Weise, Louis D; Nash, Martyn P; Panfilov, Alexander V
2011-01-01
This article introduces a discrete reaction-diffusion-mechanics (dRDM) model to study the effects of deformation on reaction-diffusion (RD) processes. The dRDM framework employs a FitzHugh-Nagumo type RD model coupled to a mass-lattice model, that undergoes finite deformations. The dRDM model describes a material whose elastic properties are described by a generalized Hooke's law for finite deformations (Seth material). Numerically, the dRDM approach combines a finite difference approach for the RD equations with a Verlet integration scheme for the equations of the mass-lattice system. Using this framework results were reproduced on self-organized pacemaking activity that have been previously found with a continuous RD mechanics model. Mechanisms that determine the period of pacemakers and its dependency on the medium size are identified. Finally it is shown how the drift direction of pacemakers in RDM systems is related to the spatial distribution of deformation and curvature effects.
A discrete model to study reaction-diffusion-mechanics systems.
Directory of Open Access Journals (Sweden)
Louis D Weise
Full Text Available This article introduces a discrete reaction-diffusion-mechanics (dRDM model to study the effects of deformation on reaction-diffusion (RD processes. The dRDM framework employs a FitzHugh-Nagumo type RD model coupled to a mass-lattice model, that undergoes finite deformations. The dRDM model describes a material whose elastic properties are described by a generalized Hooke's law for finite deformations (Seth material. Numerically, the dRDM approach combines a finite difference approach for the RD equations with a Verlet integration scheme for the equations of the mass-lattice system. Using this framework results were reproduced on self-organized pacemaking activity that have been previously found with a continuous RD mechanics model. Mechanisms that determine the period of pacemakers and its dependency on the medium size are identified. Finally it is shown how the drift direction of pacemakers in RDM systems is related to the spatial distribution of deformation and curvature effects.
Groundwater flow modelling under ice sheet conditions. Scoping calculations
Energy Technology Data Exchange (ETDEWEB)
Jaquet, O.; Namar, R. (In2Earth Modelling Ltd (Switzerland)); Jansson, P. (Dept. of Physical Geography and Quaternary Geology, Stockholm Univ., Stockholm (Sweden))
2010-10-15
The potential impact of long-term climate changes has to be evaluated with respect to repository performance and safety. In particular, glacial periods of advancing and retreating ice sheet and prolonged permafrost conditions are likely to occur over the repository site. The growth and decay of ice sheets and the associated distribution of permafrost will affect the groundwater flow field and its composition. As large changes may take place, the understanding of groundwater flow patterns in connection to glaciations is an important issue for the geological disposal at long term. During a glacial period, the performance of the repository could be weakened by some of the following conditions and associated processes: - Maximum pressure at repository depth (canister failure). - Maximum permafrost depth (canister failure, buffer function). - Concentration of groundwater oxygen (canister corrosion). - Groundwater salinity (buffer stability). - Glacially induced earthquakes (canister failure). Therefore, the GAP project aims at understanding key hydrogeological issues as well as answering specific questions: - Regional groundwater flow system under ice sheet conditions. - Flow and infiltration conditions at the ice sheet bed. - Penetration depth of glacial meltwater into the bedrock. - Water chemical composition at repository depth in presence of glacial effects. - Role of the taliks, located in front of the ice sheet, likely to act as potential discharge zones of deep groundwater flow. - Influence of permafrost distribution on the groundwater flow system in relation to build-up and thawing periods. - Consequences of glacially induced earthquakes on the groundwater flow system. Some answers will be provided by the field data and investigations; the integration of the information and the dynamic characterisation of the key processes will be obtained using numerical modelling. Since most of the data are not yet available, some scoping calculations are performed using the
Groundwater flow modelling under ice sheet conditions. Scoping calculations
International Nuclear Information System (INIS)
Jaquet, O.; Namar, R.; Jansson, P.
2010-10-01
The potential impact of long-term climate changes has to be evaluated with respect to repository performance and safety. In particular, glacial periods of advancing and retreating ice sheet and prolonged permafrost conditions are likely to occur over the repository site. The growth and decay of ice sheets and the associated distribution of permafrost will affect the groundwater flow field and its composition. As large changes may take place, the understanding of groundwater flow patterns in connection to glaciations is an important issue for the geological disposal at long term. During a glacial period, the performance of the repository could be weakened by some of the following conditions and associated processes: - Maximum pressure at repository depth (canister failure). - Maximum permafrost depth (canister failure, buffer function). - Concentration of groundwater oxygen (canister corrosion). - Groundwater salinity (buffer stability). - Glacially induced earthquakes (canister failure). Therefore, the GAP project aims at understanding key hydrogeological issues as well as answering specific questions: - Regional groundwater flow system under ice sheet conditions. - Flow and infiltration conditions at the ice sheet bed. - Penetration depth of glacial meltwater into the bedrock. - Water chemical composition at repository depth in presence of glacial effects. - Role of the taliks, located in front of the ice sheet, likely to act as potential discharge zones of deep groundwater flow. - Influence of permafrost distribution on the groundwater flow system in relation to build-up and thawing periods. - Consequences of glacially induced earthquakes on the groundwater flow system. Some answers will be provided by the field data and investigations; the integration of the information and the dynamic characterisation of the key processes will be obtained using numerical modelling. Since most of the data are not yet available, some scoping calculations are performed using the
Prediction of adverse drug reactions using decision tree modeling.
Hammann, F; Gutmann, H; Vogt, N; Helma, C; Drewe, J
2010-07-01
Drug safety is of great importance to public health. The detrimental effects of drugs not only limit their application but also cause suffering in individual patients and evoke distrust of pharmacotherapy. For the purpose of identifying drugs that could be suspected of causing adverse reactions, we present a structure-activity relationship analysis of adverse drug reactions (ADRs) in the central nervous system (CNS), liver, and kidney, and also of allergic reactions, for a broad variety of drugs (n = 507) from the Swiss drug registry. Using decision tree induction, a machine learning method, we determined the chemical, physical, and structural properties of compounds that predispose them to causing ADRs. The models had high predictive accuracies (78.9-90.2%) for allergic, renal, CNS, and hepatic ADRs. We show the feasibility of predicting complex end-organ effects using simple models that involve no expensive computations and that can be used (i) in the selection of the compound during the drug discovery stage, (ii) to understand how drugs interact with the target organ systems, and (iii) for generating alerts in postmarketing drug surveillance and pharmacovigilance.
On quark model relations for hypercharge-exchange reactions
International Nuclear Information System (INIS)
Kluyver, J.C.; Blokzijl, R.; Massaro, G.G.G.; Wolters, G.F.; Grossmann, P.; Lamb, P.R.; Wells, J.
1978-01-01
Peripheral two-body reactions of the type K - p → M 0 + Λ, Σ 0 or Σ 0 (1385) are considered. Predictions based on the additive quark model and SU(6) baryon wave functions are tested against data on cross sections and polarisations for given momentum transfer. Data obtained in a high statistics experiment at 4.2 GeV/c K - momentum, as well as data from a large variety of other experiments are used. Highly significant violations of these predictions are observed in the data. These violations are shown to occur in a systematic fashion, according to which SU(6) must be relaxed, but the amplitude structure implied by additivity would remain valid. As an application an amplitude analysis for natural parity exchange reactions with M 0 = π, phi and rho respectively is performed, which determines a relative phase, which cannot be obtained in model-independent analysis. Also reactions with M 0 = delta or B are considered, and some implications for coupling constants are discussed. (Auth.)
Energy Technology Data Exchange (ETDEWEB)
Palmerini, S.; Sergi, M. L.; La Cognata, M.; Pizzone, R. G. [I.N.F.N. Laboratori Nazionali del Sud, via Santa Sofia 62, Catania (Italy); Lamia, L.; Spitaleri, C. [Dipartimento di Fisica e Astronomia, Universitá degli Studi di Catania (Italy)
2014-05-09
The rates for the {sup 17}O(p,αα{sup 14}N, {sup 17}O(p,α){sup 18}F and {sup 18}O(p,α){sup 15}N reactions deduced trough the Trojan Horse Method (THM) have been introduced into a state-of-the-art asymptotic giant branch (AGB) models for proton-capture nucleosynthesis and cool bottom process. The predicted abundances have been compared with isotopic compositions provided by geochemical analysis of presolar grains. As a result, an improved agreement is found between the models and the isotopic mix of oxide grains of AGB origins, whose composition is the signature of low-temperature proton-capture nucleosynthesis.
DEFF Research Database (Denmark)
Christensen, K. A.; Livbjerg, Hans
2000-01-01
multicomponent growth models are treated. The local gas phase composition is determined from a gas phase chemical equilibrium calculation combined with finite reaction rate kinetics for slower reactions. The model is useful in the analysis of boiler operation with respect to the formation of particles, HCl, SO2......The paper presents a numerical model for the simulation of gas to particle conversion and the chemical changes during cooling of a flue gas from the combustion of fuels rich in volatile alkali species. For the homogeneous nucleation of alkali species the model uses the classical theory modified...
International Nuclear Information System (INIS)
Young, P.G.; Arthur, E.D.
1977-11-01
A new multistep Hauser--Feshbach code that includes corrections for preequilibrium effects is described. The code can calculate up to 60 decay reactions (cross sections and energy spectra) in one computation, and thereby provide considerable flexibility for handling processes with complicated reaction chains. Input parameter setup, problem output, and subroutine descriptions are given along with a sample problem calculation. A brief theoretical description is also included. 8 figures, 3 tables
Radiolytic oxidation of propane: computer modeling of the reaction scheme
International Nuclear Information System (INIS)
Gupta, A.K.; Hanrahan, R.J.
1991-01-01
The oxidation of gaseous propane under gamma radiolysis was studied at 100 torr pressure and 25 o C, at oxygen pressures from 1 to 15 torr. Major oxygen-containing products and their G-values with 10% added oxygen are as follows: acetone, 0.98; i-propyl alcohol, 0.86; propionaldehyde, 0.43; n-propyl alcohol, 0.11; acrolein, 0.14; and allyl alcohol, 0.038. The formation of major oxygen-containing products was explained on the basis that the alkyl radicals combine with molecular oxygen to give peroxyl radicals; the peroxyl radicals react with one another to give alkoxyl radicals, which in turn react with one another to form carbonyl compounds and alcohols. The reaction scheme for the formation of major products was examined using computer modeling based on a mechanism involving 28 reactions. Yields could be brought into agreement with the data within experimental error in nearly all cases. (author)
A kinetic model for chemical reactions without barriers: transport coefficients and eigenmodes
International Nuclear Information System (INIS)
Alves, Giselle M; Kremer, Gilberto M; Marques, Wilson Jr; Soares, Ana Jacinta
2011-01-01
The kinetic model of the Boltzmann equation proposed in the work of Kremer and Soares 2009 for a binary mixture undergoing chemical reactions of symmetric type which occur without activation energy is revisited here, with the aim of investigating in detail the transport properties of the reactive mixture and the influence of the reaction process on the transport coefficients. Accordingly, the non-equilibrium solutions of the Boltzmann equations are determined through an expansion in Sonine polynomials up to the first order, using the Chapman–Enskog method, in a chemical regime for which the reaction process is close to its final equilibrium state. The non-equilibrium deviations are explicitly calculated for what concerns the thermal–diffusion ratio and coefficients of shear viscosity, diffusion and thermal conductivity. The theoretical and formal analysis developed in the present paper is complemented with some numerical simulations performed for different concentrations of reactants and products of the reaction as well as for both exothermic and endothermic chemical processes. The results reveal that chemical reactions without energy barrier can induce an appreciable influence on the transport properties of the mixture. Oppositely to the case of reactions with activation energy, the coefficients of shear viscosity and thermal conductivity become larger than those of an inert mixture when the reactions are exothermic. An application of the non-barrier model and its detailed transport picture are included in this paper, in order to investigate the dynamics of the local perturbations on the constituent number densities, and velocity and temperature of the whole mixture, induced by spontaneous internal fluctuations. It is shown that for the longitudinal disturbances there exist two hydrodynamic sound modes, one purely diffusive hydrodynamic mode and one kinetic mode
A kinetic model for chemical reactions without barriers: transport coefficients and eigenmodes
Alves, Giselle M.; Kremer, Gilberto M.; Marques, Wilson, Jr.; Jacinta Soares, Ana
2011-03-01
The kinetic model of the Boltzmann equation proposed in the work of Kremer and Soares 2009 for a binary mixture undergoing chemical reactions of symmetric type which occur without activation energy is revisited here, with the aim of investigating in detail the transport properties of the reactive mixture and the influence of the reaction process on the transport coefficients. Accordingly, the non-equilibrium solutions of the Boltzmann equations are determined through an expansion in Sonine polynomials up to the first order, using the Chapman-Enskog method, in a chemical regime for which the reaction process is close to its final equilibrium state. The non-equilibrium deviations are explicitly calculated for what concerns the thermal-diffusion ratio and coefficients of shear viscosity, diffusion and thermal conductivity. The theoretical and formal analysis developed in the present paper is complemented with some numerical simulations performed for different concentrations of reactants and products of the reaction as well as for both exothermic and endothermic chemical processes. The results reveal that chemical reactions without energy barrier can induce an appreciable influence on the transport properties of the mixture. Oppositely to the case of reactions with activation energy, the coefficients of shear viscosity and thermal conductivity become larger than those of an inert mixture when the reactions are exothermic. An application of the non-barrier model and its detailed transport picture are included in this paper, in order to investigate the dynamics of the local perturbations on the constituent number densities, and velocity and temperature of the whole mixture, induced by spontaneous internal fluctuations. It is shown that for the longitudinal disturbances there exist two hydrodynamic sound modes, one purely diffusive hydrodynamic mode and one kinetic mode.
Calculation of real optical model potential for heavy ions in the framework of the folding model
International Nuclear Information System (INIS)
Goncharov, S.A.; Timofeyuk, N.K.; Kazacha, G.S.
1987-01-01
The code for calculation of a real optical model potential in the framework of the folding model is realized. The program of numerical Fourier-Bessel transformation based on Filon's integration rule is used. The accuracy of numerical calculations is ∼ 10 -4 for a distance interval up to a bout (2.5-3) times the size of nuclei. The potentials are calculated for interactions of 3,4 He with nuclei from 9 Be to 27 Al with different effective NN-interactions and densities obtained from electron scattering data. Calculated potentials are similar to phenomenological potentials in Woods-Saxon form. With calculated potentials the available elastic scattering data for the considered nuclei in the energy interval 18-56 MeV are analysed. The needed renormalizations for folding potentials are < or approx. 20%
α -induced reactions on 115In: Cross section measurements and statistical model analysis
Kiss, G. G.; Szücs, T.; Mohr, P.; Török, Zs.; Huszánk, R.; Gyürky, Gy.; Fülöp, Zs.
2018-05-01
Background: α -nucleus optical potentials are basic ingredients of statistical model calculations used in nucleosynthesis simulations. While the nucleon+nucleus optical potential is fairly well known, for the α +nucleus optical potential several different parameter sets exist and large deviations, reaching sometimes even an order of magnitude, are found between the cross section predictions calculated using different parameter sets. Purpose: A measurement of the radiative α -capture and the α -induced reaction cross sections on the nucleus 115In at low energies allows a stringent test of statistical model predictions. Since experimental data are scarce in this mass region, this measurement can be an important input to test the global applicability of α +nucleus optical model potentials and further ingredients of the statistical model. Methods: The reaction cross sections were measured by means of the activation method. The produced activities were determined by off-line detection of the γ rays and characteristic x rays emitted during the electron capture decay of the produced Sb isotopes. The 115In(α ,γ )119Sb and 115In(α ,n )Sb118m reaction cross sections were measured between Ec .m .=8.83 and 15.58 MeV, and the 115In(α ,n )Sb118g reaction was studied between Ec .m .=11.10 and 15.58 MeV. The theoretical analysis was performed within the statistical model. Results: The simultaneous measurement of the (α ,γ ) and (α ,n ) cross sections allowed us to determine a best-fit combination of all parameters for the statistical model. The α +nucleus optical potential is identified as the most important input for the statistical model. The best fit is obtained for the new Atomki-V1 potential, and good reproduction of the experimental data is also achieved for the first version of the Demetriou potentials and the simple McFadden-Satchler potential. The nucleon optical potential, the γ -ray strength function, and the level density parametrization are also
Modeling of the Reaction Mechanism of Enzymatic Radical C–C Coupling by Benzylsuccinate Synthase
Directory of Open Access Journals (Sweden)
Maciej Szaleniec
2016-04-01
Full Text Available Molecular modeling techniques and density functional theory calculations were performed to study the mechanism of enzymatic radical C–C coupling catalyzed by benzylsuccinate synthase (BSS. BSS has been identified as a glycyl radical enzyme that catalyzes the enantiospecific fumarate addition to toluene initiating its anaerobic metabolism in the denitrifying bacterium Thauera aromatica, and this reaction represents the general mechanism of toluene degradation in all known anaerobic degraders. In this work docking calculations, classical molecular dynamics (MD simulations, and DFT+D2 cluster modeling was employed to address the following questions: (i What mechanistic details of the BSS reaction yield the most probable molecular model? (ii What is the molecular basis of enantiospecificity of BSS? (iii Is the proposed mechanism consistent with experimental observations, such as an inversion of the stereochemistry of the benzylic protons, syn addition of toluene to fumarate, exclusive production of (R-benzylsuccinate as a product and a kinetic isotope effect (KIE ranging between 2 and 4? The quantum mechanics (QM modeling confirms that the previously proposed hypothetical mechanism is the most probable among several variants considered, although C–H activation and not C–C coupling turns out to be the rate limiting step. The enantiospecificity of the enzyme seems to be enforced by a thermodynamic preference for binding of fumarate in the pro(R orientation and reverse preference of benzyl radical attack on fumarate in pro(S pathway which results with prohibitively high energy barrier of the radical quenching. Finally, the proposed mechanism agrees with most of the experimental observations, although the calculated intrinsic KIE from the model (6.5 is still higher than the experimentally observed values (4.0 which suggests that both C–H activation and radical quenching may jointly be involved in the kinetic control of the reaction.
Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation.
Liao, Rong-Zhen; Yu, Jian-Guo; Himo, Fahmi
2011-05-10
We present a systematic study of the decarboxylation step of the enzyme aspartate decarboxylase with the purpose of assessing the quantum chemical cluster approach for modeling this important class of decarboxylase enzymes. Active site models ranging in size from 27 to 220 atoms are designed, and the barrier and reaction energy of this step are evaluated. To model the enzyme surrounding, homogeneous polarizable medium techniques are used with several dielectric constants. The main conclusion is that when the active site model reaches a certain size, the solvation effects from the surroundings saturate. Similar results have previously been obtained from systematic studies of other classes of enzymes, suggesting that they are of a quite general nature.
Reactions of Lignin Model Compounds in Ionic Liquids
Energy Technology Data Exchange (ETDEWEB)
Holladay, John E.; Binder, Joseph B.; Gray, Michel J.; White, James F.; Zhang, Z. Conrad
2009-09-15
Lignin, a readily available form of biomass, awaits novel chemistry for converting it to valuable aromatic chemicals. Recent work has demonstrated that ionic liquids are excellent solvents for processing woody biomass and lignin. Seeking to exploit ionic liquids as media for depolymerization of lignin, we investigated reactions of lignin model compounds in these solvents. Using Brønsted acid catalysts in 1-ethyl-3-methylimidazolium triflate at moderate temperatures, we obtained up to 11.6% yield of the dealkylation product guaiacol from the model compound eugenol and cleaved phenethyl phenyl ether, a model for lignin ethers. Despite these successes, acid catalysis failed in dealkylation of the unsaturated model compound 4-ethylguaiacol and did not produce monomeric products from organosolv lignin, demonstrating that further work is required to understand the complex chemistry of lignin depolymerization.
International Nuclear Information System (INIS)
Yamauchi, Michinori; Sato, Satoshi; Nishitani, Takeo; Konno, Chikara; Hori, Jun-ichi; Kawasaki, Hiromitsu
2007-09-01
The ACT-XN is a revised version of the ACT4 code, which was developed in the Japan Atomic Energy Research Institute (JAERI) to calculate the transmutation, induced activity, decay heat, delayed gamma-ray source etc. for fusion devices. The ACT4 code cannot deal with the sequential reactions of charged particles generated by primary neutron reactions. In the design of present experimental reactors, the activation due to sequential reactions may not be of great concern as it is usually buried under the activity by primary neutron reactions. However, low activation material is one of the important factors for constructing high power fusion reactors in future, and unexpected activation may be produced through sequential reactions. Therefore, in the present work, the ACT4 code was newly supplemented with the calculation functions for the sequential reactions and renamed the ACT-XN. The ACT-XN code is equipped with functions to calculate effective cross sections for sequential reactions and input them in transmutation matrix. The FISPACT data were adopted for (x,n) reaction cross sections, charged particles emission spectra and stopping powers. The nuclear reaction chain data library were revised to cope with the (x,n) reactions. The charged particles are specified as p, d, t, 3 He(h) and α. The code was applied to the analysis of FNS experiment for LiF and Demo-reactor design with FLiBe, and confirmed that it reproduce the experimental values within 15-30% discrepancies. In addition, a notice was presented that the dose rate due to sequential reaction cannot always be neglected after a certain period cooling for some of the low activation material. (author)
Students' Visualisation of Chemical Reactions--Insights into the Particle Model and the Atomic Model
Cheng, Maurice M. W.
2018-01-01
This paper reports on an interview study of 18 Grade 10-12 students' model-based reasoning of a chemical reaction: the reaction of magnesium and oxygen at the submicro level. It has been proposed that chemical reactions can be conceptualised using two models: (i) the "particle model," in which a reaction is regarded as the simple…
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
Extended sudden approximation model for high-energy nucleon removal reactions
Energy Technology Data Exchange (ETDEWEB)
Carstoiu, F.; Sauvan, E.; Orr, N.A. [Caen Univ., Lab. de Physique Corpusculaire, Institut des Sciences de la Matiere et du Rayonnement, IN2P3-CNRS ISMRA, 14 (France); Carstoiu, F. [IFIN-HH, Bucharest-Magurele (Romania); Bonaccorso, A. [Istituto Nazionale di Fisica Nucleare, Pisa (Italy)
2004-04-01
A model based on the sudden approximation has been developed to describe high energy single nucleon removal reactions. Within this approach, which takes as its starting point the formalism of Hansen, the nucleon-removal cross section and the full 3-dimensional momentum distributions of the core fragments including absorption, diffraction, Coulomb and nuclear-Coulomb interference amplitudes, have been calculated. The Coulomb breakup has been treated to all orders for the dipole interaction. The model has been compared to experimental data for a range of light, neutron-rich psd-shell nuclei. Good agreement was found for both the inclusive cross sections and momentum distributions. In the case of {sup 17}C, comparison is also made with the results of calculations using the transfer-to-the-continuum model. The calculated 3-dimensional momentum distributions exhibit longitudinal and transverse momentum components that are strongly coupled by the reaction for s-wave states, whilst no such effect is apparent for d-waves. Incomplete detection of transverse momenta arising from limited experimental acceptances thus leads to a narrowing of the longitudinal distributions for nuclei with significant s-wave valence neutron configurations, as confirmed by the data. Asymmetries in the longitudinal momentum distributions attributed to diffractive dissociation are also explored. (authors)
Extended sudden approximation model for high-energy nucleon removal reactions
International Nuclear Information System (INIS)
Carstoiu, F.; Sauvan, E.; Orr, N.A.; Carstoiu, F.; Bonaccorso, A.
2004-04-01
A model based on the sudden approximation has been developed to describe high energy single nucleon removal reactions. Within this approach, which takes as its starting point the formalism of Hansen, the nucleon-removal cross section and the full 3-dimensional momentum distributions of the core fragments including absorption, diffraction, Coulomb and nuclear-Coulomb interference amplitudes, have been calculated. The Coulomb breakup has been treated to all orders for the dipole interaction. The model has been compared to experimental data for a range of light, neutron-rich psd-shell nuclei. Good agreement was found for both the inclusive cross sections and momentum distributions. In the case of 17 C, comparison is also made with the results of calculations using the transfer-to-the-continuum model. The calculated 3-dimensional momentum distributions exhibit longitudinal and transverse momentum components that are strongly coupled by the reaction for s-wave states, whilst no such effect is apparent for d-waves. Incomplete detection of transverse momenta arising from limited experimental acceptances thus leads to a narrowing of the longitudinal distributions for nuclei with significant s-wave valence neutron configurations, as confirmed by the data. Asymmetries in the longitudinal momentum distributions attributed to diffractive dissociation are also explored. (authors)
International Nuclear Information System (INIS)
Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C.; Brooks, Scott C; Pace, Molly; Kim, Young Jin; Jardine, Philip M.; Watson, David B.
2007-01-01
This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M. partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M. species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing NE equilibrium reactions and a set of reactive transport equations of M-NE kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions
Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C; Brooks, Scott C; Pace, Molly N; Kim, Young-Jin; Jardine, Philip M; Watson, David B
2007-06-16
This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing N(E) equilibrium reactions and a set of reactive transport equations of M-N(E) kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.
Bulut, Niyazi; Kłos, Jacek; Roncero, Octavio
2015-06-07
We present accurate state-to-state quantum wave packet calculations of integral cross sections and rate constants for the title reaction. Calculations are carried out on the best available ground 1(2)A' global adiabatic potential energy surface of Deskevich et al. [J. Chem. Phys. 124, 224303 (2006)]. Converged state-to-state reaction cross sections have been calculated for collision energies up to 0.5 eV and different initial rotational and vibrational excitations, DCl(v = 0, j = 0 - 1; v = 1, j = 0). Also, initial-state resolved rate constants of the title reaction have been calculated in a temperature range of 100-400 K. It is found that the initial rotational excitation of the DCl molecule does not enhance reactivity, in contract to the reaction with the isotopologue HCl in which initial rotational excitation produces an important enhancement. These differences between the isotopologue reactions are analyzed in detail and attributed to the presence of resonances for HCl(v = 0, j), absent in the case of DCl(v = 0, j). For vibrational excited DCl(v = 1, j), however, the reaction cross section increases noticeably, what is also explained by another resonance.
Energy Technology Data Exchange (ETDEWEB)
Olise, Felix S.; Ajala, Afis; Olamiyl, Hezekiah B. [Dept. of Physics and Engineering Physics, Obafemi Awolowo University, Ile-Ife (Nigeria)
2016-04-15
The Feshbach-Kerman-Koonin (FKK) multi-step direct (MSD) theory of pre-equilibrium reactions has been used to compute the single-step cross-sections for some (p,α) reactions using the knock-on and pick-up reaction mechanisms at two incident proton energies. For the knock-on mechanism, the reaction was assumed to have taken place by the direct ejection of a preformed alpha cluster in a shell-model state of the target. But the reaction was assumed to have taken place by the pick-up of a preformed triton cluster (also bound in a shell-model state of the target core) by the incident proton for the pick-up mechanism. The Yukawa forms of potential were used for the proton-alpha (for the knock-on process) and proton-triton (for the pick-up process) interaction and several parameter sets for the proton and alpha-particle optical potentials. The calculated cross-sections for both mechanisms gave satisfactory fits to the experimental data. Furthermore, it has been shown that some combinations of the calculated distorted wave Born approximation cross-sections for the two reaction mechanisms in the FKK MSD theory are able to give better fits to the experimental data, especially in terms of range of agreement. In addition, the theory has been observed to be valid over a wider range of energy.
Directory of Open Access Journals (Sweden)
Felix S. Olise
2016-04-01
Full Text Available The Feshbach–Kerman–Koonin (FKK multi-step direct (MSD theory of pre-equilibrium reactions has been used to compute the single-step cross-sections for some (p,α reactions using the knock-on and pick-up reaction mechanisms at two incident proton energies. For the knock-on mechanism, the reaction was assumed to have taken place by the direct ejection of a preformed alpha cluster in a shell-model state of the target. But the reaction was assumed to have taken place by the pick-up of a preformed triton cluster (also bound in a shell-model state of the target core by the incident proton for the pick-up mechanism. The Yukawa forms of potential were used for the proton-alpha (for the knock-on process and proton-triton (for the pick-up process interaction and several parameter sets for the proton and alpha-particle optical potentials. The calculated cross-sections for both mechanisms gave satisfactory fits to the experimental data. Furthermore, it has been shown that some combinations of the calculated distorted wave Born approximation cross-sections for the two reaction mechanisms in the FKK MSD theory are able to give better fits to the experimental data, especially in terms of range of agreement. In addition, the theory has been observed to be valid over a wider range of energy.