Theoretical Model Calculation for d + 8Li Reaction
HAN Yin-Lu; GUO Hai-Rui; ZHANG Yue; ZHANG Jing-Shang
2008-01-01
Based on the theoretical models for light nuclei, the calculations of reaction cross sections and the angular distributions for d+8Li reaction are performed. Since all of the particle emissions are from the compound nucleus to the discrete levels, the angular momentum coupling effect in pre-equilibrium mechanism is taken into account. The three-body break-up process and the recoil effect are involved. The theoretical calculated results are compared to existing experimental data.
Statistical Model Calculations for (n,γ Reactions
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 Calculation of n + 6Li Reactions Below 20 MeV
ZHANG Jing-Shang; HAN Yin-Lu
2001-01-01
Based on the unified Hauser-Feshbach and exciton model for light nuclei, the calculations of reaction cross sections and the double-differential cross sections for n + 6Li are performed. Since all of the first-particle emissions are from the compound nucleus to the discrete levels, the angular momentum coupling effect in pre-equilibrium mechanism must be taken into account. The fitting of the measured data indicates that the three-body break-up process needs to be involved, and the pre-equilibrium reaction mechanism dominates the reaction processes. In light nucleus reactions the recoil effect must be taken into account.``
Skulason, Egill; Tripkovic, Vladimir; Björketun, Mårten
2010-01-01
Density functional theory calculations have been performed for the three elementary steps―Tafel, Heyrovsky, and Volmer―involved in the hydrogen oxidation reaction (HOR) and its reverse, the hydrogen evolution reaction (HER). For the Pt(111) surface a detailed model consisting of a negatively...... 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...
Jensen, L; van Duijnen, PT; Snijders, JG
2003-01-01
A discrete solvent reaction field model for calculating frequency-dependent molecular linear response properties of molecules in solution is presented. The model combines a time-dependent density functional theory (QM) description of the solute molecule with a classical (MM) description of the discr
Jensen, Lasse; van Duijnen, Piet Th.; Snijders, Jaap G.
2003-12-01
We present a discrete solvent reaction field (DRF) model for the calculation of frequency-dependent hyperpolarizabilities of molecules in solution. In this model the solute is described using density functional theory (DFT) and the discrete solvent molecules are described with a classical polarizable model. The first hyperpolarizability is obtained in an efficient way using time-dependent DFT and the (2n+1) rule. The method was tested for liquid water using a model in which a water molecule is embedded in a cluster of 127 classical water molecules. The frequency-dependent first and second hyperpolarizabilities related to the electric field induced second harmonic generation (EFISH) experiment, were calculated both in the gas phase and in the liquid phase. For water in the gas phase, results are obtained in good agreement with correlated wave function methods and experiments by using the so-called shape-corrected exchange correlation (xc)-potentials. In the liquid phase the effect of using asymptotically correct functionals is discussed. The model reproduced the experimentally observed sign change in the first hyperpolarizaibility when going from the gas phase to the liquid phase. Furthermore, it is shown that the first hyperpolarizability is more sensitive to damping of the solvent-solute interactions at short range than the second hyperpolarizability.
Jensen, Lasse; van Duijnen, Piet Th.; Snijders, Jaap G.
2003-08-01
A discrete solvent reaction field model for calculating frequency-dependent molecular linear response properties of molecules in solution is presented. The model combines a time-dependent density functional theory (QM) description of the solute molecule with a classical (MM) description of the discrete solvent molecules. The classical solvent molecules are represented using distributed atomic charges and polarizabilities. All the atomic parameters have been chosen so as to describe molecular gas phase properties of the solvent molecule, i.e., the atomic charges reproduce the molecular dipole moment and the atomic polarizabilities reproduce the molecular polarizability tensor using a modified dipole interaction model. The QM/MM interactions are introduced into the Kohn-Sham equations and all interactions are solved self-consistently, thereby allowing for the solute to be polarized by the solvent. Furthermore, the inclusion of polarizabilities in the MM part allows for the solvent molecules to be polarized by the solute and by interactions with other solvent molecules. Initial applications of the model to calculate the vertical electronic excitation energies and frequency-dependent molecular polarizability of a water molecule in a cluster of 127 classical water molecules are presented. The effect of using different exchange correlation (xc)-potentials is investigated and the results are compared with results from wave function methods combined with a similar solvent model both at the correlated and uncorrelated level of theory. It is shown that accurate results in agreement with correlated wave function results can be obtained using xc-potentials with the correct asymptotic behavior.
Spectra for the A = 6 reactions calculated from a three-body resonance model
Paris Mark W.
2016-01-01
Full Text Available We develop a resonance model of the transition matrix for three-body breakup reactions of the A = 6 system and present calculations for the nucleon observed spectra, which are important for inertial confinement fusion and Big Bang nucleosynthesis (BBN. The model is motivated by the Faddeev approach where the form of the T matrix is written as a sum of the distinct Jacobi coordinate systems corresponding to particle configurations (α, n-n and (n; n-α to describe the final state. The structure in the spectra comes from the resonances of the two-body subsystems of the three-body final state, namely the singlet (T = 1 nucleon-nucleon (NN anti-bound resonance, and the Nα resonances designated the ground state (Jπ = 3−2${{{3^ - }} \\over 2}$ and first excited state (Jπ = 1−2${{{1^ - }} \\over 2}$ of the A = 5 systems 5He and 5Li. These resonances are described in terms of single-level, single-channel R-matrix parameters that are taken from analyses of NN and Nα scattering data. While the resonance parameters are approximately charge symmetric, external charge-dependent effects are included in the penetrabilities, shifts, and hard-sphere phases, and in the level energies to account for internal Coulomb differences. The shapes of the resonance contributions to the spectrum are fixed by other, two-body data and the only adjustable parameters in the model are the combinatorial amplitudes for the compound system. These are adjusted to reproduce the observed nucleon spectra from measurements at the Omega and NIF facilities. We perform a simultaneous, least-squares fit of the tt neutron spectra and the 3He3He proton spectra. Using these amplitudes we make a prediction of the α spectra for both reactions at low energies. Significant differences in the tt and 3He3He spectra are due to Coulomb effects.
Spectra for the A = 6 reactions calculated from a three-body resonance model
Paris, Mark W.; Hale, Gerald M.
2016-06-01
We develop a resonance model of the transition matrix for three-body breakup reactions of the A = 6 system and present calculations for the nucleon observed spectra, which are important for inertial confinement fusion and Big Bang nucleosynthesis (BBN). The model is motivated by the Faddeev approach where the form of the T matrix is written as a sum of the distinct Jacobi coordinate systems corresponding to particle configurations (α, n-n) and (n; n-α) to describe the final state. The structure in the spectra comes from the resonances of the two-body subsystems of the three-body final state, namely the singlet (T = 1) nucleon-nucleon (NN) anti-bound resonance, and the Nα resonances designated the ground state (Jπ = {{{3^ - }} over 2}) and first excited state (Jπ = {{{1^ - }} over 2}) of the A = 5 systems 5He and 5Li. These resonances are described in terms of single-level, single-channel R-matrix parameters that are taken from analyses of NN and Nα scattering data. While the resonance parameters are approximately charge symmetric, external charge-dependent effects are included in the penetrabilities, shifts, and hard-sphere phases, and in the level energies to account for internal Coulomb differences. The shapes of the resonance contributions to the spectrum are fixed by other, two-body data and the only adjustable parameters in the model are the combinatorial amplitudes for the compound system. These are adjusted to reproduce the observed nucleon spectra from measurements at the Omega and NIF facilities. We perform a simultaneous, least-squares fit of the tt neutron spectra and the 3He3He proton spectra. Using these amplitudes we make a prediction of the α spectra for both reactions at low energies. Significant differences in the tt and 3He3He spectra are due to Coulomb effects.
Modeling reaction pathways of low energy particle deposition on thiophene via ab initio calculations
Crenshaw, Jasmine D.; Phillpot, Simon R.; Iordanova, Nedialka; Sinnott, Susan B.
2011-07-01
Chemical reactions of thiophene with organic molecules are of interest to modify thermally deposited coatings of conductive polymers. Here, energy barriers for reactions involving thiophene and small hydrocarbon radicals are identified. Enthalpies of formation involving reactants are also calculated using the B3LYP, BMK, and B98 hybrid functionals within the G AUSSIAN03 program. Experimental values, G3, and CBS-QB3 calculations are used as standards, due to their accurate thermochemistry parameters. The BMK functional is found to perform best for the selected organic molecules. These results provide insights into the reactivity of several polymerization and deposition processes.
O Scholten; A Usov
2010-08-01
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 reactions that are described. In addition, the imaginary parts of the amplitude, which are related through the optical theorem, to total cross-sections, are directly reflected in certain polarization observables. Performing a full coupled-channel calculation thus offers the possibility to implement the maximum number of constraints. The drawback one is faced with is to arrive at a simultaneous fit of a large number of reaction channels. While some of the parameters are common to many reactions, one is still faced with the challenge to optimize a large number of parameters in a highly non-linear calculation. Here we show that such an approach is possible and present some results for photoinduced strangeness production.
Three-Body Model Calculation of Spin Distribution in Two-Nucleon Transfer Reaction
Ogata, Kazuyuki; Chiba, Satoshi
2011-01-01
The differential cross sections of two-nucleon transfer reactions 238U(18O,16O)240U around 10 MeV per nucleon are calculated by one-step Born-approximation with a 16O+2n+238U three-body model. The three-body wave function in the initial channel is obtained with the continuum-discretized coupled-channels method, and that in the final channel is evaluated with adiabatic approximation. The resulting cross sections have a peak around the grazing angle, and the spin distribution, i.e., the cross section at the peak as a function of the transferred spin, is investigated. The shape of the spin distribution is found not sensitive to the incident energies, optical potentials, and treatment of the breakup channels both in the initial and final states, while it depends on the excitation energy of the residual nucleus 240U. The peak of the spin distribution moves to the large-spin direction as the excitation energy increases. To fulfill the condition that the peak position should not exceeds 10 hbar, which is necessary f...
Yalcin, C; Rauscher, T; Kiss, G G; Özkan, N; Güray, R T; Halász, Z; Szücs, T; Fülöp, Zs; Korkulu, Z; Somorjai, E
2015-01-01
Astrophysical reaction rates, which are mostly derived from theoretical cross sections, are necessary input to nuclear reaction network simulations for studying the origin of $p$ nuclei. Past experiments have found a considerable difference between theoretical and experimental cross sections in some cases, especially for ($\\alpha$,$\\gamma$) reactions at low energy. Therefore, it is important to experimentally test theoretical cross section predictions at low, astrophysically relevant energies. The aim is to measure reaction cross sections of $^{107}$Ag($\\alpha$,$\\gamma$)$^{111}$In and $^{107}$Ag($\\alpha$,n)$^{110}$In at low energies in order to extend the experimental database for astrophysical reactions involving $\\alpha$ particles towards lower mass numbers. Reaction rate predictions are very sensitive to the optical model parameters and this introduces a large uncertainty into theoretical rates involving $\\alpha$ particles at low energy. We have also used Hauser-Feshbach statistical model calculations to s...
Nuclear model calculations of (n,p) and (n,n'p) reactions on molybdenum isotopes
Ivascu, M.; Avrigeanu, M.; Avrigeanu, V.
1983-06-01
Cross sections for the (n,p) and (n,n'p) reactions on stable molybdenum isotopes have been calculated in the energy range from threshold up to 20 MeV. The calculations have involved the optical model (SCAT2 code), the statistical model (Kauser-Feshbach STAPRE code) and the preequilibrium decay exciton and hybrid models (incorporated in STAPRE). The input model parameters have been determined or checked analyzing against the available experimental data the calculated neutron strength functions, potential scattering radius, total, differential shape elastic and inelastic scattering cross sections (SPRT method), the excitation function of the reaction /sup 93/Nb(p,n)/sup 93/Mo, neutron resonance data and discrete levels at low excitation energies, neutron radiative capture cross sections on /sup 93/Nb and /sup 98,100/Mo target nuclei, the excitation function of the reaction /sup 92/Mo(n,2n)/sup 91/Mo cross section and isomer ratio, and the proton - emission spectrum for 15 MeV neutron incident energy on /sup 92/Mo target. The calculation of nuclear level density for excitation energies higher than approx.23 MeV are more reliable done by means of the liquid drop model predictions for the back - shifted Fermi gas model parameters. That enables also to use in a unified way the average level density parameter anti a = A/8 MeV/sup -1/ in both statistical and exciton models. The calculated (n,p) and (n,n'p) reaction cross sections are compared with the available experimental data and their sensitivity to the input parameter variations are discussed. 132 refs., 25 figs., 11 tabs.
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.
钟晨; 蔡翔舟; 沈文庆; 张虎勇; 魏义彬; 陈金根; 马余刚; 郭威; 方德清
2003-01-01
The Boltzmann-Uehling-Uhlenbeck (BUU) model, which includes the Fermi motion, the mean field, individual nucleon-nucleon (N-N) interactions and the Pauli blocking effect, etc., is used to calculate the total reaction cross section σR induced by α-particles on different targets in the incident energy range from 17.4 to 48.1 MeV/u. The calculation result can well reproduce the experimental data. The nucleus-nucleus interaction radius parameterγ0 was extracted from experimental σR. It is found that γ0 becomes constant with the increasing mass number of target.
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
郑娜; 钟春来; 樊铁栓
2012-01-01
An attempt is made to improve the evaluation of the prompt fission neutron emis- sion from 233U(n, f) reaction for incident neutron energies below 6 MeV. The multi-modal fission approach is applied to the improved version of Los Alamos model and the point by point model. The prompt fission neutron spectra and the prompt fission neutron as a function of fragment mass (usually named "sawtooth" data) v(A) are calculated independently for the three most dominant fission modes (standard I, standard II and superlong), and the total spectra and v(A) are syn- thesized. The multi-modal parameters are determined on the basis of experimental data of fission fragment mass distributions. The present calculation results can describe the experimental data very well, and the proposed treatment is thus a useful tool for prompt fission neutron emission prediction.
Density functional calculations on hydrocarbon isodesmic reactions
Fortunelli, Alessandro; Selmi, Massimo
1994-06-01
Hartree—Fock, Hartree—Fock-plus-correlation and self-consistent Kohn—Sham calculations are performed on a set of hydrocarbon isodesmic reactions, i.e. reactions among hydrocarbons in which the number and type of carbon—carbon and carbon—hydrogen bonds is conserved. It is found that neither Hartree—Fock nor Kohn—Sham methods correctly predict standard enthalpies, Δ Hr(298 K), of these reactions, even though — for reactions involving molecules containing strained double bonds — the agreement between the theoretical estimates and the experimental values of Δ Hr seems to be improved by the self-consistent solution of the Kohn—Sham equations. The remaining discrepancies are attributed to intramolecular dispersion effects, that are not described by ordinary exchange—correlation functionals, and are eliminated by introducing corrections based on a simple semi-empirical model.
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…
Fekete, Attila; Komáromi, István
2016-12-07
A proteolytic reaction of papain with a simple peptide model substrate N-methylacetamide has been studied. Our aim was twofold: (i) we proposed a plausible reaction mechanism with the aid of potential energy surface scans and second geometrical derivatives calculated at the stationary points, and (ii) we investigated the applicability of the dispersion corrected density functional methods in comparison with the popular hybrid generalized gradient approximations (GGA) method (B3LYP) without such a correction in the QM/MM calculations for this particular problem. In the resting state of papain the ion pair and neutral forms of the Cys-His catalytic dyad have approximately the same energy and they are separated by only a small barrier. Zero point vibrational energy correction shifted this equilibrium slightly to the neutral form. On the other hand, the electrostatic solvation free energy corrections, calculated using the Poisson-Boltzmann method for the structures sampled from molecular dynamics simulation trajectories, resulted in a more stable ion-pair form. All methods we applied predicted at least a two elementary step acylation process via a zwitterionic tetrahedral intermediate. Using dispersion corrected DFT methods the thioester S-C bond formation and the proton transfer from histidine occur in the same elementary step, although not synchronously. The proton transfer lags behind (or at least does not precede) the S-C bond formation. The predicted transition state corresponds mainly to the S-C bond formation while the proton is still on the histidine Nδ atom. In contrast, the B3LYP method using larger basis sets predicts a transition state in which the S-C bond is almost fully formed and the transition state can be mainly featured by the Nδ(histidine) to N(amid) proton transfer. Considerably lower activation energy was predicted (especially by the B3LYP method) for the next amide bond breaking elementary step of acyl-enzyme formation. Deacylation appeared to
Kaplan, A., E-mail: abdullahkaplan@sdu.edu.tr [Süleyman Demirel Univesity, Faculty of Arts and Sciences, Department of Physics (Turkey); Sarpün, İ. H. [Afyon Kocatepe University, Faculty of Arts and Sciences, Department of Physics (Turkey); Aydın, A. [Kırıkkale University, Faculty of Arts and Sciences, Department of Physics (Turkey); Tel, E. [Osmaniye Korkut Ata University, Faculty of Arts and Sciences, Department of Physics (Turkey); Çapalı, V.; Özdoǧan, H. [Süleyman Demirel Univesity, Faculty of Arts and Sciences, Department of Physics (Turkey)
2015-01-15
There are several level density models that can be used to predict photo-neutron cross sections. Some of them are Constant Temperature + Fermi Gas Model (CTFGM), Back-Shifted Fermi Gas Model (BSFM), Generalized Superfluid Model (GSM), Hartree-Fock-Bogoliubov microscopic Model (HFBM). In this study, the theoretical photo-neutron cross sections produced by (γ, 2n) reactions for several eveneven lanthanide nuclei such as {sup 140,142}Ce, {sup 142,144,146,148,150}Nd, {sup 144,148,150,152,154}Sm, and {sup 160}Gd have been calculated on the different level density models as mentioned above by using TALYS 1.6 and EMPIRE 3.1 computer codes for incident photon energies up to 30 MeV. The obtained results have been compared with each other and available experimental data existing in the EXFOR database. Generally, at least one level density model cross-section calculations are in agreement with the experimental results for all reactions except {sup 144}Sm(γ, 2n){sup 142}Sm along the incident photon energy, TALYS 1.6 BSFM option for the level density model cross-section calculations can be chosen if the experimental data are not available or are improbable to be produced due to the experimental difficulty.
Calculation of the energetics of chemical reactions
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.
Excitation function calculations for α + 93Nb nuclear reactions
Yiğit, M.; Tel, E.; Sarpün, İ. H.
2016-10-01
In this study, the excitation functions of alpha-induced reactions on the 93Nb target nucleus were calculated by using ALICE-ASH code. The hybrid model, Weisskopf-Ewing model and geometry dependent hybrid model in this code were used to understand the alpha-niobium interaction. The contribution on the nuclear interaction of compound and pre-compound processes, with variation of the incident alpha particle energy, was presented. Furthermore, the reaction cross sections were calculated by using different level density models such as Superfluid nuclear model, Fermi gas model and Kataria-Ramamurthy Fermi gas model. Obtaining a good agreement between the calculated and the measured cross sections, the exciton numbers and the nuclear level density models were varied. Finally, the proper choice of the exciton numbers and the nuclear level density models was found to be quite important in order to obtain the more realistic cross section values.
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
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
C. Yalcin; Gyürky, Gy.; Rauscher, T.; Kiss, G G; Özkan, N.; Güray, R T; Z. Halász; Szücs, T.; Fülöp, Zs.; Z. Korkulu; Somorjai, E.
2015-01-01
Astrophysical reaction rates, which are mostly derived from theoretical cross sections, are necessary input to nuclear reaction network simulations for studying the origin of $p$ nuclei. Past experiments have found a considerable difference between theoretical and experimental cross sections in some cases, especially for ($\\alpha$,$\\gamma$) reactions at low energy. Therefore, it is important to experimentally test theoretical cross section predictions at low, astrophysically relevant energies...
Thakur Meenu
2015-01-01
Full Text Available The reaction mechanism of 19F + 232Th and 28Si + 232Th systems populating the near-super-heavy compound nuclei 251Es and 260Rf respectively are investigated using neutron multiplicity as a probe. The prescission neutron multiplicities of these compound nuclei are calculated at different excitation energies using a statistical model code. These calculations are performed using the Bohr-Wheeler transition state fission width as well as the dissipative dynamical fission width based on the Kramers’ prescription. For 19F + 232Th system, the measured yield of pre-scission is compared with the statistical model calculations for the decay of a compound nucleus in the excitation energy range of 54-90 MeV. The comparison between the measured and the calculated values indicates that the Bohr-Wheeler fission width underestimates the pre-scission neutron yield and a large amount of dissipation strength is required to reproduce the experimental pre-scission neutron multiplicities. The excitation energy dependence of the fitted values of the dissipation coefficient is also discussed. In addition, exploratory statistical model calculations of pre-scission neutron multiplicity for the 28Si + 232Th system are presented in the above range of excitation energy.
Microscopic calculations for solar nuclear reactions
Csoto, A; Csoto, Attila; Langanke, Karlheinz
2001-01-01
We have studied the 4He(3He,gamma)7Be, 3He(3He,2p)4He, and 7Be(p,gamma)8B reactions of the solar p-p chain, using microscopic cluster models. Among other results, we showed that the 6Li+p channel has a nontrivial effect on the 7Be-producing reaction, that the existence of a resonance in 6Be close to the 3He+3He threshold is rather unlikely, and that the correlations between some properties of 7Be/8B and the low-energy cross section of 7Be(p,gamma)8B might help one to constrain the value of the S_17(0) astrophysical S-factor.
Schmidt, M.W.
1982-12-01
The Full Optimized Reaction Space (FORS) model is used for the theoretical calculation of molecular potential energy surfaces involved in chemical reactions. The FORS model is applied to two polyatomic reactions: the dihydrogen exchange between ethane and etylene, and the formation and dissolution of dioxirane and dioxymethane. The former reaction is found to possess a high barrier, in spite of its symmetry allowed nature. The latter reaction involves significant configuration mixing as methylene and oxygen react to form, successively, dioxirane, dioxymethane, and hydrogen and carbon dioxide. Finally, FORS wavefunctions can be expressed in terms of a basis of antisymmetrized products of atomic state functions, using the predominantly atomic projected localized orbitals. The atoms in molecules analysis permits the incorporation of data from atomic spectra into the molecular Hamiltonian to achieve the IntraAtomic Correlation Correction (IACC). The IACC scheme is illustrated for a few small diatomics (H/sub 2/, NH, F/sub 2/), and is shown to yield more accurate results than the uncorrected FORS wavefunctions.
Calculation of individual isotope equilibrium constants for geochemical reactions
Thorstenson, D.C.; Parkhurst, D.L.
2004-01-01
Theory is derived from the work of Urey (Urey H. C. [1947] The thermodynamic properties of isotopic substances. J. Chem. Soc. 562-581) to calculate equilibrium constants commonly used in geochemical equilibrium and reaction-transport models for reactions of individual isotopic species. Urey showed that equilibrium constants of isotope exchange reactions for molecules that contain two or more atoms of the same element in equivalent positions are related to isotope fractionation factors by ?? = (Kex)1/n, where n is the number of atoms exchanged. This relation is extended to include species containing multiple isotopes, for example 13C16O18O and 1H2H18O. The equilibrium constants of the isotope exchange reactions can be expressed as ratios of individual isotope equilibrium constants for geochemical reactions. Knowledge of the equilibrium constant for the dominant isotopic species can then be used to calculate the individual isotope equilibrium constants. Individual isotope equilibrium constants are calculated for the reaction CO2g = CO2aq for all species that can be formed from 12C, 13C, 16O, and 18O; for the reaction between 12C18 O2aq and 1H218Ol; and among the various 1H, 2H, 16O, and 18O species of H2O. This is a subset of a larger number of equilibrium constants calculated elsewhere (Thorstenson D. C. and Parkhurst D. L. [2002] Calculation of individual isotope equilibrium constants for implementation in geochemical models. Water-Resources Investigation Report 02-4172. U.S. Geological Survey). Activity coefficients, activity-concentration conventions for the isotopic variants of H2O in the solvent 1H216Ol, and salt effects on isotope fractionation have been included in the derivations. The effects of nonideality are small because of the chemical similarity of different isotopic species of the same molecule or ion. The temperature dependence of the individual isotope equilibrium constants can be calculated from the temperature dependence of the fractionation
Accelerating Calculations of Reaction Dissipative Particle Dynamics in LAMMPS
2017-05-17
and generally requires more time to solve per particle . This means that roughly half of the MPI processes will have higher reaction run times, while...ARL-TR-8018 ● MAY 2017 US Army Research Laboratory Accelerating Calculations of Reaction Dissipative Particle Dynamics in LAMMPS...Research Laboratory Accelerating Calculations of Reaction Dissipative Particle Dynamics in LAMMPS by Christopher P Stone Computational
Nuclear reaction rates and opacity in massive star evolution calculations
Bahena, D [Astronomical Institute of the Academy of Sciences, BocnI II 1401, 14131 Praha 4 (Czech Republic); Klapp, J [Instituto Nacional de Investigaciones Nucleares, Km. 36.5 Carr. Mexico-Toluca, 52750 Edo. de Mexico (Mexico); Dehnen, H, E-mail: jaime.klapp@inin.gob.m [Universitaet Konstanz, Fachbereich Physik, Fach M568, D-78457 Konstanz (Germany)
2010-07-01
Nuclear reaction rates and opacity are important parameters in stellar evolution. The input physics in a stellar evolution code determines the main theoretical characteristics of the stellar structure, evolution and nucleosynthesis of a star. For different input physics, in this work we calculate stellar evolution models of very massive first stars during the hydrogen and helium burning phases. We have considered 100 and 200M{sub s}un galactic and pregalactic stars with metallicity Z = 10{sup -6} and 10{sup 9}, respectively. The results show important differences from old to new formulations for the opacity and nuclear reaction rates, in particular the evolutionary tracks are significantly affected, that indicates the importance of using up to date and reliable input physics. The triple alpha reaction activates sooner for pregalactic than for galactic stars.
Tachimori, Shoichi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; 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)
Knutz, B. C.; Berg, R. W.; Hjuler, H. A.; Bjerrum, N. J.
1993-12-01
The battery systems: Al/NaCl-AlCl3-Al2 X3/Ni-felt (X = S, Se, Te) and the corresponding system without chalcogen have been studied experimentally at 175 C. Charge/discharge experiments, performed on cells with NaCl saturated melts, show that advantages with regard to rate capability and cyclability can be obtained with systems containing dissolved chalcogen compared with the chalcogen-free system. Exchange of chalcogen between cathode and electrolyte during cycling was confirmed by performing gravimetric analysis and Raman spectroscopy of the electrolytes. Cathode reactions were studied by coulometric titrations (performed on cells with slightly acidic NaCl-AlCl3 melts and small amounts of chalcogen) and compared with model calculations. Cells containing chalcogen revealed at least three voltage plateaus during cycling. The lowest plateau is associated with formation/decomposition of essentially Ni(y)S(z) an d Ni(y)Se(z) in the sulfide and selenide system, respectively. Cells containing selenide revealed extra capacity below the Ni(y) Se(z)-plateau, most probably associated with a Al(v)Ni(y)Se(z) compound. On the second plateau of sulfide systems NiCl2 or a Ni(y)S(z) Cl(2y - 2z) compound with y greater than (4.4 +/- 0.2), z is formed during charging. Reduction of the formed compound to Ni takes place via consumption of sodium chloride.
Sequential Voronoi diagram calculations using simple chemical reactions
Costello, Ben de Lacy; Adamatzky, Andy
2012-01-01
In our recent paper [de Lacy Costello et al. 2010] we described the formation of complex tessellations of the plane arising from the various reactions of metal salts with potassium ferricyanide and ferrocyanide loaded gels. In addition to producing colourful tessellations these reactions are naturally computing generalised Voronoi diagrams of the plane. The reactions reported previously were capable of the calculation of three distinct Voronoi diagrams of the plane. As diffusion coupled with a chemical reaction is responsible for the calculation then this is achieved in parallel. Thus an increase in the complexity of the data input does not utilise additional computational resource. Additional benefits of these chemical reactions is that a permanent record of the Voronoi diagram calculation (in the form of precipitate free bisectors) is achieved, so there is no requirement for further processing to extract the calculation results. Previously it was assumed that the permanence of the results was also a potenti...
Progress in microscopic direct reaction modeling of nucleon induced reactions
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.)
Sihver, L; Mancusi, D [Chalmers University of Technology, Gothenburg, Sweden, (Sweden); Matthiae, D [German Aerospace Center, Cologne (Germany); Koi, T [SLAC, Stanford, CA (United States)], E-mail: sihver@chalmers.se
2008-10-15
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.
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. 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. PMID:28262694
Ulissi, Zachary W.; Medford, Andrew J.; Bligaard, Thomas; Nørskov, Jens K.
2017-03-01
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. 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.
Theoretical calculations and analysis for n + 6Li reaction
Tao, Xi; Wang, Jimin; Chen, Guochang; Shen, Qingbiao
2017-09-01
R-matrix theory is an important methodology for applications on light, medium and heavy mass nuclides nuclear reaction in the resonance energy range. Full R-matrix formalism contains the diagonal elements of the energy levels matrix and it is a rigorous theory. Because of different assumptions and approximations, many kinds of R-matrix derived methods are obtained. The new R-matrix code FDRR is presented and includes 4 kinds of R-matrix applications. It can be used for calculating integral cross sections and angular distributions of 2-bodies reactions. The cross sections and angular distributions of n+ 6Li reaction are calculated and analyzed by FDRR code. The results are in good agreement with experimental data below 20 MeV.
Improved resonance reaction rate calculation for lattice physics subsystem
Finch, D.R.
1974-02-08
The resonance capture calculations of the HAMMER System and HAMBUR System are derived from a consistent statement of the integral slowing down equation and definitions of the resonance integral. The assumptions made in these treatments are explicitly stated, and and an attempt is made to estimate the possible error in the resonance integral arising from these assumptions. This analysis is made to pin-point those parts of the calculation that can be improved and updated. Based on the analysis of existing calculations a method of calculation is derived which avoids most of the problems encountered in HAMMER and HAMBUR. The chief improvements that result are as follows: Careful attention is paid to calculation of the resonance flux as most errors in existing calculations result from consistently overpredicting fluxes in all regions of a lattice cell. The calculation can be modified to produce as crude or detailed a resonance calculation, at the expense of computer time, as required by the user. Resonances that overlap group boundaries contribute the correct contribution to each group's reaction rates. Overlap between resonances of different isotopes is correctly accounted for. Up-to-date resonance formalisms are used including the Adler-Adler multi-level formulations. Provision is made to easily add new formalisms when required. Streaming effects from neutron leaking into a cell may optionally be included in the calculation of resonance reaction rates. A complete description of the physics contained in this new computational module is provided along with additional information on the numerical techniques employed in the module.
Jensen, L; van Duijnen, PT
2005-01-01
We have calculated the frequency-dependent refractive index and the third-order nonlinear susceptibility for C-60 in the condensed phase, which is related to third-harmonic generation (THG) and degenerate four-wave mixing (DFWM) experiments. This was done using the recently developed discrete solven
Rate Constant Calculation for Thermal Reactions Methods and Applications
DaCosta, Herbert
2011-01-01
Providing an overview of the latest computational approaches to estimate rate constants for thermal reactions, this book addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples. It presents in-depth applications of those theories to a wide range of basic and applied research areas. When doing modeling and simulation of chemical reactions (as in many other cases), one often has to compromise between higher-accuracy/higher-precision approaches (which are usually time-consuming) and approximate/lower-preci
Bobbert, Maarten F; Gómez Alvarez, Constanza B; van Weeren, P René; Roepstorff, Lars; Weishaupt, Michael A
2007-06-01
The purpose of this study was to determine whether individual limb forces could be calculated accurately from kinematics of trotting and walking horses. We collected kinematic data and measured vertical ground reaction forces on the individual limbs of seven Warmblood dressage horses, trotting at 3.4 m s(-1) and walking at 1.6 m s(-1) on a treadmill. First, using a segmental model, we calculated from kinematics the total ground reaction force vector and its moment arm relative to each of the hoofs. Second, for phases in which the body was supported by only two limbs, we calculated the individual reaction forces on these limbs. Third, we assumed that the distal limbs operated as linear springs, and determined their force-length relationships using calculated individual limb forces at trot. Finally, we calculated individual limb force-time histories from distal limb lengths. A good correspondence was obtained between calculated and measured individual limb forces. At trot, the average peak vertical reaction force on the forelimb was calculated to be 11.5+/-0.9 N kg(-1) and measured to be 11.7+/-0.9 N kg(-1), and for the hindlimb these values were 9.8+/-0.7 N kg(-1) and 10.0+/-0.6 N kg(-1), respectively. At walk, the average peak vertical reaction force on the forelimb was calculated to be 6.9+/-0.5 N kg(-1) and measured to be 7.1+/-0.3 N kg(-1), and for the hindlimb these values were 4.8+/-0.5 N kg(-1) and 4.7+/-0.3 N kg(-1), respectively. It was concluded that the proposed method of calculating individual limb reaction forces is sufficiently accurate to detect changes in loading reported in the literature for mild to moderate lameness at trot.
Ab Initio Calculations Of Nuclear Reactions And Exotic Nuclei
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.
Three-body calculation of triple-alpha reaction at low energies
Ishikawa, Souichi
2011-09-01
The reaction rate of the triple-alpha (3α) process at low temperatures, where resonant reaction is not dominant, is calculated through the inverse process, the photodisintegration of a 12C nucleus. For this, Schrödinger equations in a three-alpha (3-α) model of 12C are directly solved by a Faddeev method, which has been successfully applied to three-nucleon problem so far. The nuclear Hamiltonian consists of an α-α potential, which reproduces the 8Be resonance state, together with three-body potentials to reproduce 12C properties. Our results of the 3α reaction rate are about 103 times larger at low temperature (T = 107 K) than a standard rate from the Nuclear Astrophysics Compilation of Reaction Rates (NACRE), which means our results are remarkably smaller than recent results of quantum-mechanical three-body calculations by Ogata et al.
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.
QGSM development for spallation reactions modeling
Gudima K.K.
2012-12-01
Full Text Available The growing interest in spallation neutron sources, accelerator-driven systems, R&D of rare isotope beams, and development of external beam radiation therapy necessitated the improvement of nuclear reaction models for both stand-alone codes for the analysis of nuclear reactions and event generators within the Monte Carlo transport systems for calculations of interactions of high-energy particles with matter in a wide range of energy and in arbitrary 3D geometry of multicomponent targets. The exclusive approach to the description of nuclear reactions is the most effective for detailed calculation of inelastic interactions with atomic nuclei. It provides the correct description of particle production, single- and double-differential spectra, recoil, and fission product yields. This approach has been realized in the Quark Gluon String Model (QGSM for nuclear reactions induced by photons, hadrons, and high energy heavy ions. In this article, improved versions of the QGSM model and a corresponding code have been developed tested and bench marked against experimental data for neutron production in spallation reactions on thin and thick targets in the energy range from a few MeV to several GeV/nucleon.
QGSM development for spallation reactions modeling
Baznat, M. I.; Chigrinov, S. E.; Gudima, K. K.
2012-12-01
The growing interest in spallation neutron sources, accelerator-driven systems, R&D of rare isotope beams, and development of external beam radiation therapy necessitated the improvement of nuclear reaction models for both stand-alone codes for the analysis of nuclear reactions and event generators within the Monte Carlo transport systems for calculations of interactions of high-energy particles with matter in a wide range of energy and in arbitrary 3D geometry of multicomponent targets. The exclusive approach to the description of nuclear reactions is the most effective for detailed calculation of inelastic interactions with atomic nuclei. It provides the correct description of particle production, single- and double-differential spectra, recoil, and fission product yields. This approach has been realized in the Quark Gluon String Model (QGSM) for nuclear reactions induced by photons, hadrons, and high energy heavy ions. In this article, improved versions of the QGSM model and a corresponding code have been developed tested and bench marked against experimental data for neutron production in spallation reactions on thin and thick targets in the energy range from a few MeV to several GeV/nucleon.
Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes
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 calculations of reactions of light nuclei
Hupin, Guillaume; Quaglioni, Sofia; Navrátil, Petr
2017-09-01
An ab initio (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable as a support tool for accurate evaluations of crucial reaction data for nuclear astrophysics, fusion-energy research, and other applications. We present an efficient many-body approach to nuclear bound and scattering states alike, known as the ab initio no-core shell model with continuum. In this approach, square-integrable energy eigenstates of the A-nucleon system are coupled to (A-A)+A target-plus-projectile wave functions in the spirit of the resonating group method to obtain an efficient description of the many-body nuclear dynamics both at short and medium distances and at long ranges. We show that predictive results for nucleon and deuterium scattering on 4He nuclei can be obtained from the direct solution of the Schröedinger equation with modern nuclear potentials.
Farahani, Pooria; Lundberg, Marcus; Karlsson, Hans O.
2013-11-01
The SN2 substitution reactions at phosphorus play a key role in organic and biological processes. Quantum molecular dynamics simulations have been performed to study the prototype reaction Cl-+PH2Cl→ClPH2+Cl-, using one and two-dimensional models. A potential energy surface, showing an energy well for a transition complex, was generated using ab initio electronic structure calculations. The one-dimensional model is essentially reflection free, whereas the more realistic two-dimensional model displays involved resonance structures in the reaction probability. The reaction rate is almost two orders of magnitude smaller for the two-dimensional compared to the one-dimensional model. Energetic errors in the potential energy surface is estimated to affect the rate by only a factor of two. This shows that for these types of reactions it is more important to increase the dimensionality of the modeling than to increase the accuracy of the electronic structure calculation.
Calculation of Double-Differential Cross Sections of n+7Li Reactions Below 20 MeV
ZHANG Jing-Shang; HAN Ying-Lu
2002-01-01
A new reaction model for light nuclei is proposed to analyze the measured data,especially for analysis of the double-differential cross sections of the outgoing particles.Many channels arc opened in the n + 7Li reaction below En＜ 20 MeV.The reaction mechanism is very complex,beside the sequential emissions there are also three-body breakup processes.Because of a strong recoil effect of light nucleus reactions,the energy balance is strictly taken into account.The comparisons of the calculated results with the double-differential measurements indicate that the model calculations are successful for the total outgoing neutrons.
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
Effect of gamma-strength on nuclear reaction calculations
Kadenko, Igor; Bondar, Borys; Gorbachenko, Oleksandr; Leshchenko, Borys; Solodovnyk, Kateryna; Tkach, Oleksandr; Zheltonozhskyi, Viktor
2016-01-01
The results of the study of gamma-transition description in fast neutron capture and photofission are presented. Recent experimental data were used, namely, the spectrum of prompt gamma-rays in the energy range 2{\\div}18 MeV from 14-MeV neutron capture in natural Ni and isomeric ratios in primary fragments of photofission of the isotopes of U, Np and Pu by bremsstrahlung with end-point energies $E_e$= 10.5, 12 and 18 MeV. The data are compared with the theoretical calculations performed within EMPIRE 3.2 and TALYS 1.6 codes. The mean value of angular momenta and their distributions were determined in the primary fragments $^{84}$Br, $^{97}$Nb, $^{90}$Rb, $^{131,133}$Te, $^{132}$Sb, $^{132,134}$I, $^{135}$Xe of photofissions. An impact of the characteristics of nuclear excited states on the calculation results is studied using different models for photon strength function and nuclear level density.
Wang, Bi-Yao; Li, Ze-Rong; Tan, Ning-Xin; Yao, Qian; Li, Xiang-Yuan
2013-04-25
We present a further interpretation of reaction class transition state theory (RC-TST) proposed by Truong et al. for the accurate calculation of rate coefficients for reactions in a class. It is found that the RC-TST can be interpreted through the isodesmic reaction method, which is usually used to calculate reaction enthalpy or enthalpy of formation for a species, and the theory can also be used for the calculation of the reaction barriers and reaction enthalpies for reactions in a class. A correction scheme based on this theory is proposed for the calculation of the reaction barriers and reaction enthalpies for reactions in a class. To validate the scheme, 16 combinations of various ab initio levels with various basis sets are used as the approximate methods and CCSD(T)/CBS method is used as the benchmarking method in this study to calculate the reaction energies and energy barriers for a representative set of five reactions from the reaction class: R(c)CH(R(b))CR(a)CH2 + OH(•) → R(c)C(•)(R(b))CR(a)CH2 + H2O (R(a), R(b), and R(c) in the reaction formula represent the alkyl or hydrogen). Then the results of the approximate methods are corrected by the theory. The maximum values of the average deviations of the energy barrier and the reaction enthalpy are 99.97 kJ/mol and 70.35 kJ/mol, respectively, before correction and are reduced to 4.02 kJ/mol and 8.19 kJ/mol, respectively, after correction, indicating that after correction the results are not sensitive to the level of the ab initio method and the size of the basis set, as they are in the case before correction. Therefore, reaction energies and energy barriers for reactions in a class can be calculated accurately at a relatively low level of ab initio method using our scheme. It is also shown that the rate coefficients for the five representative reactions calculated at the BHandHLYP/6-31G(d,p) level of theory via our scheme are very close to the values calculated at CCSD(T)/CBS level. Finally, reaction
Achakovskiy, Oleg; Tselyaev, Victor; Shitov, Mikhail
2015-01-01
The neutron capture cross sections and average radiative widths of neutron resonances for two double-magic nuclei 132Sn and 208Pb have been calculated using the microscopic photon strength functions, which were obtained within the microscopic self-consistent version of the extended theory of finite Fermi systems in the time blocking approximation. For the first time, the microscopic PSFs have been obtained within the fully self-consistent approach with exact accounting for the single particle continuum (for 208Pb). The approach includes phonon coupling effects in addition to the standard RPA approach. The known Skyrme force has been used. The calculations of nuclear reaction characteristics have been performed with the EMPIRE 3.1 nuclear reaction code. Here, three nuclear level density (NLD) models have been used: the so-called phenomenological GSM, the EMPIRE specific (or Enhanced GSM) and the microscopical combinatorial HFB NLD models. For both considered characteristics we found a significant disagreement ...
Separable Potentials for (d,p) Reaction Calculations
Elster, Ch; Eremenko, V; Nunes, F M; Thompson, I J; Arbanas, G; Escher, J E
2015-01-01
An important ingredient for applications of nuclear physics to e.g. astrophysics or nuclear energy are the cross sections for reactions of neutrons with rare isotopes. Since direct measurements are often not possible, indirect methods like $(d,p)$ reactions must be used instead. Those $(d,p)$ reactions may be viewed as effective three-body reactions and described with Faddeev techniques. An additional challenge posed by $(d,p)$ reactions involving heavier nuclei is the treatment of the Coulomb force. To avoid numerical complications in dealing with the screening of the Coulomb force, recently a new approach using the Coulomb distorted basis in momentum space was suggested. In order to implement this suggestion, one needs to derive a separable representation of neutron- and proton-nucleus optical potentials and compute their matrix elements in this basis.
Reaction to Indispensable Manual Calculation Skills in a CAS Environment.
Monaghan, John
2001-01-01
Reacts to an article published in a previous issue of this journal on the effects of graphing calculators and computer algebra systems (CAS) on students' manual calculation and algebraic manipulation skills. Considers the contribution made by Jean-Baptiste Lagrange to thinking about the role of CAS in teaching algebra. (ASK)
Gardner, D.G.; Gardner, M.A.
1990-12-05
p-Process modeling of some rare but stable proton-rich nuclei requires knowledge of a variety of neutron, charged particle, and photonuclear reaction rates at temperatures of 2 to 3 {times} 10{sup 9} {degrees}K. Detailed balance is usually invoked to obtain the stellar photonuclear rates, in spite of a number of well-known constraints. In this work we attempt to calculate directly the stellar rates for ({gamma},n) and ({gamma},{alpha}) reactions on {sup 151}Eu. These are compared with stellar rates obtained from detailed balance, using the same input parameters for the stellar (n,{gamma}) and ({alpha},{gamma}) reactions on {sup 150}Eu and {sup 147}Pm, respectively. The two methods yielded somewhat different results, which will be discussed along with some sensitivity studies. 16 refs., 7 figs.
Plummer, L.N.; 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)
Semirigid vibrating rotor target calculation for reaction O(3p)+CH4 →CH3+OH
LIU; Xinguo; BAI; Lihua; ZHANG; Qinggang
2004-01-01
The time-dependent quantum dynamics calculation for reaction O(3p)+CH4→ CH3+OH is made, using of the semirigid vibrating rotor target (SVRT) model and the time-dependent wave packet (TDWP) method. The corresponding reaction probabilities of different initial states are provided. From the calculation of initial rovibrational state j= 0,v= 0, 1, we can see that the excitation of the H-CH3 stretching vibration gives significant enhancement of reaction probability and the reaction threshold decreases dramatically with the enhancement of the vibrating excitation, which indicates that the vibrating energy of reagent molecules contributes a lot to the molecular collision. As for the calculation of reaction probability of state v= 0, j= 0,1,2,3, the results show that the reaction probability rises significantly with the enhancement of rotational quantum number j while the reaction threshold has no changes. The spatial steric effect of the title reaction is studied and analyzed too after the calculation of reaction probability of states j= 5, k= 0-2, n= 0 and j=5, k=2, n=0-2 is made.
Implementing the Graphing Calculator in Cincinnati's Precalculus Classes: Teachers' Reactions.
Kaplan, Rose; Herrera, Terese
1995-01-01
Presents data from interviews of (n=15) precalculus teachers required to adopt the technology-intensive Demana/Waits Precalculus Mathematics textbook and to use graphing calculators in their precalculus classes. Results showed that teachers recognized the need for well-organized, extensive workshops. Teacher comments showed a disparity in their…
Kılınç, F.; Karpuz, N.; ćetin, B.
2017-02-01
In medical physics, radionuclides are needed to diagnose functional disorders of organs and to diagnose and treat many diseases. Nuclear reactions are significant for the productions of radionuclides. It is important to analyze the cross sections for much different energy. In this study, reactional cross sections calculations on 13N, 18F radioisotopes are with TALYS 1.6 nuclear reaction simulation code. Cross sections calculated and experimental data taken from EXFOR library were compared
Calculation for fission decay from heavy ion reactions at intermediate energies
Blaich, T.; Begemann-Blaich, M.; Fowler, M.M.; Wilhelmy, J.B. (Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)); Britt, H.C.; Fields, D.J.; Hansen, L.F.; Namboodiri, M.N.; Sangster, T.C. (Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)); Fraenkel, Z. (Weizmann Institute of Science, 76100 Rehovot (Israel))
1992-02-01
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.
New reaction rates for improved primordial D /H calculation and the cosmic evolution of deuterium
Coc, Alain; Petitjean, Patrick; Uzan, Jean-Philippe; Vangioni, Elisabeth; Descouvemont, Pierre; Iliadis, Christian; Longland, Richard
2015-12-01
Primordial or big bang nucleosynthesis (BBN) is one of the three historically strong evidences for the big bang model. Standard BBN is now a parameter-free theory, since the baryonic density of the Universe has been deduced with an unprecedented precision from observations of the anisotropies of the cosmic microwave background radiation. There is a good agreement between the primordial abundances of 4He, D, 3He, and 7Li deduced from observations and from primordial nucleosynthesis calculations. However, the 7Li calculated abundance is significantly higher than the one deduced from spectroscopic observations and remains an open problem. In addition, recent deuterium observations have drastically reduced the uncertainty on D /H , to reach a value of 1.6%. It needs to be matched by BBN predictions whose precision is now limited by thermonuclear reaction rate uncertainties. This is especially important as many attempts to reconcile Li observations with models lead to an increased D prediction. Here, we reevaluate the d (p ,γ )3He, d (d ,n ) 3H3, and d (d ,p ) 3H reaction rates that govern deuterium destruction, incorporating new experimental data and carefully accounting for systematic uncertainties. Contrary to previous evaluations, we use theoretical ab initio models for the energy dependence of the S factors. As a result, these rates increase at BBN temperatures, leading to a reduced value of D /H =(2.45 ±0.10 )×10-5 (2 σ ), in agreement with observations.
Calculation and analysis of cross-sections for p+184W reactions up to 200 MeV
Sun, Jian-Ping; Zhang, Zheng-Jun; Han, Yin-Lu
2015-08-01
A set of optimal proton optical potential parameters for p+ 184W reactions are obtained at incident proton energy up to 250 MeV. Based on these parameters, the reaction cross-sections, elastic scattering angular distributions, energy spectra and double differential cross sections of proton-induced reactions on 184W are calculated and analyzed by using theoretical models which integrate the optical model, distorted Born wave approximation theory, intra-nuclear cascade model, exciton model, Hauser-Feshbach theory and evaporation model. The calculated results are compared with existing experimental data and good agreement is achieved. Supported by National Basic Research Program of China, Technology Research of Accelerator Driven Sub-critical System for Nuclear Waste Transmutation (2007CB209903) and Strategic Priority Research Program of Chinese Academy of Sciences, Thorium Molten Salt Reactor Nuclear Energy System (XDA02010100)
Capote, R.; Herman, M.; Obložinský, P.; Young, P. G.; Goriely, S.; Belgya, T.; Ignatyuk, A. V.; Koning, A. J.; Hilaire, S.; Plujko, V. A.; Avrigeanu, M.; Bersillon, O.; Chadwick, M. B.; Fukahori, T.; Ge, Zhigang; Han, Yinlu; Kailas, S.; Kopecky, J.; Maslov, V. M.; Reffo, G.; Sin, M.; Soukhovitskii, E. Sh.; Talou, P.
2009-12-01
We describe the physics and data included in the Reference Input Parameter Library, which is devoted to input parameters needed in calculations of nuclear reactions and nuclear data evaluations. Advanced modelling codes require substantial numerical input, therefore the International Atomic Energy Agency (IAEA) has worked extensively since 1993 on a library of validated nuclear-model input parameters, referred to as the Reference Input Parameter Library (RIPL). A final RIPL coordinated research project (RIPL-3) was brought to a successful conclusion in December 2008, after 15 years of challenging work carried out through three consecutive IAEA projects. The RIPL-3 library was released in January 2009, and is available on the Web through http://www-nds.iaea.org/RIPL-3/. This work and the resulting database are extremely important to theoreticians involved in the development and use of nuclear reaction modelling (ALICE, EMPIRE, GNASH, UNF, TALYS) both for theoretical research and nuclear data evaluations. The numerical data and computer codes included in RIPL-3 are arranged in seven segments: MASSES contains ground-state properties of nuclei for about 9000 nuclei, including three theoretical predictions of masses and the evaluated experimental masses of Audi et al. (2003). DISCRETE LEVELS contains 117 datasets (one for each element) with all known level schemes, electromagnetic and γ-ray decay probabilities available from ENSDF in October 2007. NEUTRON RESONANCES contains average resonance parameters prepared on the basis of the evaluations performed by Ignatyuk and Mughabghab. OPTICAL MODEL contains 495 sets of phenomenological optical model parameters defined in a wide energy range. When there are insufficient experimental data, the evaluator has to resort to either global parameterizations or microscopic approaches. Radial density distributions to be used as input for microscopic calculations are stored in the MASSES segment. LEVEL DENSITIES contains
Modelling Chemical Reasoning to Predict Reactions
Segler, Marwin H S
2016-01-01
The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which 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. We show that our 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 ac...
Guazzoni, P; Gu, J N; Vitturi, A; Eisermann, Y; Graw, G; Hertenberger, R; Jaskola, M
2002-01-01
The sup 9 sup 1 Zr(p, t) sup 8 sup 9 Zr reaction has been studied in a high-resolution experiment at an incident proton energy of 25 MeV. Angular distributions for transitions to 44 levels of sup 8 sup 9 Zr up to an excitation energy of approx 3.650 MeV have been measured. DWBA analysis, with conventional Woods-Saxon potentials, allowed the assignment of the transferred angular momenta L. The energy spectrum of sup 8 sup 9 Zr has been studied in the framework of the shell model, using the large-basis shell-model code OXBASH. The structure of both positive- and negative-parity states of sup 8 sup 9 Zr has been investigated using the PMM90pn residual interaction, and discussed in comparison with the experimental findings from the sup 9 sup 1 Zr(p, t) sup 8 sup 9 Zr reaction.
A revised calculational model for fission
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)
Nonadiabatic quantum dynamics calculations for the N + NH --> N(2) + H reaction.
Yang, Huan; Hankel, M; Varandas, Antonio; Han, Keli
2010-09-01
Nonadiabatic quantum dynamics calculations on the two coupled potential energy surfaces (PESs) (1(2)A' and 2(2)A') and also adiabatic quantum calculations on the lowest adiabatic PES are reported for the title reaction. Reaction probabilities for total angular momenta, J, varying from 0 to 160, are calculated to obtain the integral cross section (ICS) for collision energies ranging from 0.05 to 1.0 eV. Calculations using both the close coupling and the Centrifugal Sudden (CS) approximation are carried out to evaluate the role of Coriolis coupling effects for this reaction. The results of the nonadiabatic calculations show that the nonadiabatic effects in the title reaction for the initial state of NH (v = 0, j = 0) could be neglected, at least in the collision energy range considered in this study.
Yalçin, C.
2017-02-01
The theoretical cross section calculations for the astrophysical p process are very crucial due to the most of the related reactions are technically very difficult to measure at the laboratory. On the other hand, the theoretical cross sections are not in agreement with the experimental results, especially for the (α,γ) reactions. One of the main reason of the difference between theoretical and experimental cross section is description of the α+nucleus optical model potential. In order to understand current situation and improvement of the theoretical calculations, the 112Sn(α,γ)116Te reaction were investigated for different global optical model potentials at the astrophysically interested energies. Astrophysical S factors were also calculated and compared with experimental data available at EXFOR database.
Calculation of reaction energies and adiabatic temperatures for waste tank reactions
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.
Precipitates/Salts Model Sensitivity Calculation
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.
Alapati, Sudhakar V; Karl Johnson, J; Sholl, David S
2007-03-28
Hydrides of period 2 and 3 elements are promising candidates for hydrogen storage, but typically have heats of reaction that are too high to be of use for fuel cell vehicles. Recent experimental work has focused on destabilizing metal hydrides through mixing metal hydrides with other compounds. A very large number of possible destabilized metal hydride reaction schemes exist, but the thermodynamic data required to assess the enthalpies of these reactions are not available in many cases. We have used density functional theory calculations to predict the reaction enthalpies for more than 300 destabilization reactions that have not previously been reported. The large majority of these reactions are predicted not to be useful for reversible hydrogen storage, having calculated reaction enthalpies that are either too high or too low, and hence these reactions need not be investigated experimentally. Our calculations also identify multiple promising reactions that have large enough hydrogen storage capacities to be useful in practical applications and have reaction thermodynamics that appear to be suitable for use in fuel cell vehicles and are therefore promising candidates for experimental work.
Quantum dynamics calculation of reaction probability for H+Cl2→HCl+Cl
无
2001-01-01
We present in this paper a time-dependent quantum wave packet calculation of the initial state selected reaction probability for H + Cl2 based on the GHNS potential energy surface with total angular momentum J = 0. The effects of the translational, vibrational and rotational excitation of Cl2 on the reaction probability have been investigated. In a broad region of the translational energy, the rotational excitation enhances the reaction probability while the vibrational excitation depresses the reaction probability. The theoretical results agree well with the fact that it is an early down-hill reaction.
Quantum dynamics calculation of reaction probability for H+Cl2→HC1+Cl
王胜龙; 赵新生
2001-01-01
We present in this paper a time-dependent quantum wave packet calculation of the initial state selected reaction probability for H + CI2 based on the GHNS potential energy surface with total angular momentum J= 0. The effects of the translational, vibrational and rotational excitation of CI2 on the reaction probability have been investigated. In a broad region of the translational energy, the rotational excitation enhances the reaction probability while the vibrational excitation depresses the reaction probability. The theoretical results agree well with the fact that it is an early down-hill reaction.
Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with Chemical Accuracy
Piccini, GiovanniMaria; Alessio, Maristella
2016-01-01
Abstract The ab initio prediction of reaction rate constants for systems with hundreds of atoms with an accuracy that is comparable to experiment is a challenge for computational quantum chemistry. We present a divide‐and‐conquer strategy that departs from the potential energy surfaces obtained by standard density functional theory with inclusion of dispersion. The energies of the reactant and transition structures are refined by wavefunction‐type calculations for the reaction site. Thermal effects and entropies are calculated from vibrational partition functions, and the anharmonic frequencies are calculated separately for each vibrational mode. This method is applied to a key reaction of an industrially relevant catalytic process, the methylation of small alkenes over zeolites. The calculated reaction rate constants (free energies), pre‐exponential factors (entropies), and enthalpy barriers show that our computational strategy yields results that agree with experiment within chemical accuracy limits (less than one order of magnitude). PMID:27008460
Fast LiH destruction in reaction with H: quantum calculations and astrophysical consequences
Bovino, S; Gianturco, F A; 10.1088/0004-637X/699/1/383
2009-01-01
We present a quantum-mechanical study of the exothermic 7LiH reaction with H. Accurate reactive probabilities and rate coefficients are obtained by solving the Schrodinger equation for the motion of the three nuclei on a single Born-Oppenheimer potential energy surface (PES) and using a coupled-channel hyperspherical coordinate method. Our new rates indeed confirm earlier, qualitative predictions and some previous theoretical calculations, as discussed in the main text. In the astrophysical domain we find that the depletion process largely dominates for redshift (z) between 400 and 100, a range significant for early Universe models. This new result from first-principle calculations leads us to definitively surmise that LiH should be already destroyed when the survival processes become important. Because of this very rapid depletion reaction, the fractional abundance of LiH is found to be drastically reduced, so that it should be very difficult to manage to observe it as an imprinted species in the cosmic back...
Jonathan S. Merritt
2008-01-01
Full Text Available The equine distal forelimb is a common location of injuries related to mechanical overload. In this study, a two-dimensional model of the musculoskeletal system of the region was developed and applied to kinematic and kinetic data from walking and trotting horses. The forces in major tendons and joint reaction forces were calculated. The components of the joint reaction forces caused by wrapping of tendons around sesamoid bones were found to be of similar magnitude to the reaction forces between the long bones at each joint. This finding highlighted the importance of taking into account muscle-tendon wrapping when evaluating joint loading in the equine distal forelimb.
Duality-based calculations for transition probabilities in stochastic chemical reactions
Ohkubo, Jun
2017-02-01
An idea for evaluating transition probabilities in chemical reaction systems is proposed, which is efficient for repeated calculations with various rate constants. The idea is based on duality relations; instead of direct time evolutions of the original reaction system, the dual process is dealt with. Usually, if one changes rate constants of the original reaction system, the direct time evolutions should be performed again, using the new rate constants. On the other hands, only one solution of an extended dual process can be reused to calculate the transition probabilities for various rate constant cases. The idea is demonstrated in a parameter estimation problem for the Lotka-Volterra system.
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.
Configuration mixing calculations in soluble models
Cambiaggio, M. C.; Plastino, A.; Szybisz, L.; Miller, H. G.
1983-07-01
Configuration mixing calculations have been performed in two quasi-spin models using basis states which are solutions of a particular set of Hartree-Fock equations. Each of these solutions, even those which do not correspond to the global minimum, is found to contain interesting physical information. Relatively good agreement with the exact lowest-lying states has been obtained. In particular, one obtains a better approximation to the ground state than that provided by Hartree-Fock.
Kinetic calculations and mechanism definition for reactions in an ammonium perchlorate flame
Ermolin, N.E.; Fomin, V.M.; Korobeinichev, O.P.; Tereshchenko, A.G.
1982-09-01
This article reports on detailed calculations on the reaction kinetics in APC flames on the basis of a wide set of possible reactions and experimental data on the initial composition of the gas mixture (gasification products from APC). The purpose is to select the most important reactions in this system by comparing the calculations on the kinetics with experimental data on the concentration profiles in APC flames. Discusses kinetic equations; rate constants as the reaction mechanism; results from kinetic calculations; and identification of major stages. A laminar flame such as that provided by ammonium perchlorate is described in general form by a system of differential equations that incorporate the transport of heat and matter in the presence of chemical reactions. APC is a system consisting of 4 elements (N,H,Cl and O). Points out that the scheme enables one to determine which reactions are responsible for producing the final products. Suggests that in the future one will be able to analyze experimental data on the reaction-rate profiles for stable components in order to determine either the atom and radical concentrations or the rate constants of the reactions involving them.
Wilson, J. W.; Khandelwal, G. S.
1976-01-01
Calculational methods for estimation of dose from external proton exposure of arbitrary convex bodies are briefly reviewed. All the necessary information for the estimation of dose in soft tissue is presented. Special emphasis is placed on retaining the effects of nuclear reaction, especially in relation to the dose equivalent. Computer subroutines to evaluate all of the relevant functions are discussed. Nuclear reaction contributions for standard space radiations are in most cases found to be significant. Many of the existing computer programs for estimating dose in which nuclear reaction effects are neglected can be readily converted to include nuclear reaction effects by use of the subroutines described herein.
Modelling Chemical Reasoning to Predict Reactions
Segler, Marwin H. S.; Waller, Mark P.
2016-01-01
The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which 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 outpe...
New reaction rates for improved primordial D/H calculation and the cosmic evolution of deuterium
Coc, Alain; Uzan, Jean-Philippe; Vangioni, Elisabeth; Descouvemont, Pierre; Illiadis, Christian; Longland, Richard
2015-01-01
Primordial or big bang nucleosynthesis (BBN) is one of the three historical strong evidences for the big bang model. Standard BBN is now a parameter free theory, since the baryonic density of the Universe has been deduced with an unprecedented precision from observations of the anisotropies of the cosmic microwave background (CMB) radiation. There is a good agreement between the primordial abundances of 4He, D, 3He and 7Li deduced from observations and from primordial nucleosynthesis calculations. However, the 7Li calculated abundance is significantly higher than the one deduced from spectroscopic observations and remains an open problem. In addition, recent deuterium observations have drastically reduced the uncertainty on D/H, to reach a value of 1.6%. It needs to be matched by BBN predictions whose precision is now limited by thermonuclear reaction rate uncertainties. This is especially important as many attempts to reconcile Li observations with models lead to an increased D prediction. Here, we re-evalua...
Quantitative calculation of reaction performance in sonochemical reactor by bubble dynamics
Xu, Zheng; Yasuda, Keiji; Liu, Xiao-Jun
2015-10-01
In order to design a sonochemical reactor with high reaction efficiency, it is important to clarify the size and intensity of the sonochemical reaction field. In this study, the reaction field in a sonochemical reactor is estimated from the distribution of pressure above the threshold for cavitation. The quantitation of hydroxide radical in a sonochemical reactor is obtained from the calculation of bubble dynamics and reaction equations. The distribution of the reaction field of the numerical simulation is consistent with that of the sonochemical luminescence. The sound absorption coefficient of liquid in the sonochemical reactor is much larger than that attributed to classical contributions which are heat conduction and shear viscosity. Under the dual irradiation, the reaction field becomes extensive and intensive because the acoustic pressure amplitude is intensified by the interference of two ultrasonic waves. Project supported by the National Natural Science Foundation of China (Grant Nos. 11404245, 11204129, and 11211140039).
Quantitative calculation of reaction performance in sonochemical reactor by bubble dynamics
徐峥; 安田启司; 刘晓峻
2015-01-01
In order to design a sonochemical reactor with high reaction efficiency, it is important to clarify the size and intensity of the sonochemical reaction field. In this study, the reaction field in a sonochemical reactor is estimated from the distribution of pressure above the threshold for cavitation. The quantitation of hydroxide radical in a sonochemical reactor is obtained from the calculation of bubble dynamics and reaction equations. The distribution of the reaction field of the numerical simulation is consistent with that of the sonochemical luminescence. The sound absorption coefficient of liquid in the sonochemical reactor is much larger than that attributed to classical contributions which are heat conduction and shear viscosity. Under the dual irradiation, the reaction field becomes extensive and intensive because the acoustic pressure amplitude is intensified by the interference of two ultrasonic waves.
Matrix model calculations beyond the spherical limit
Ambjoern, J. (Niels Bohr Institute, Copenhagen (Denmark)); Chekhov, L. (L.P.T.H.E., Universite Pierre et Marie Curie, 75 - Paris (France)); Kristjansen, C.F. (Niels Bohr Institute, Copenhagen (Denmark)); Makeenko, Yu. (Institute of Theoretical and Experimental Physics, Moscow (Russian Federation))
1993-08-30
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.)
Connectionist and diffusion models of reaction time.
Ratcliff, R; Van Zandt, T; McKoon, G
1999-04-01
Two connectionist frameworks, GRAIN (J. L. McClelland, 1993) and brain-state-in-a-box (J. A. Anderson, 1991), and R. Ratcliff's (1978) diffusion model were evaluated using data from a signal detection task. Dependent variables included response probabilities, reaction times for correct and error responses, and shapes of reaction-time distributions. The diffusion model accounted for all aspects of the data, including error reaction times that had previously been a problem for all response-time models. The connectionist models accounted for many aspects of the data adequately, but each failed to a greater or lesser degree in important ways except for one model that was similar to the diffusion model. The findings advance the development of the diffusion model and show that the long tradition of reaction-time research and theory is a fertile domain for development and testing of connectionist assumptions about how decisions are generated over time.
Chemical-reaction model for Mexican wave
Nagatani, Takashi
2003-05-01
We present a chemical-reaction model to describe the Mexican wave ( La Ola) in football stadia. The spectator's action is described in terms of chemical reactions. The model is governed by three reaction rates k 1, k 2, and k3. We study the nonlinear waves on one- and two-dimensional lattices. The Mexican wave is formulated as a clockwise forwardly propagating wave. Waves are growing or disappear, depending on the values of reaction rates. In the specific case of k1= k2= k3=1, the nonlinear-wave equation produces a propagating pulse like soliton.
Amason, Charlee; Dreyfuss, Alison; Launey, Kristina; Draayer, Jerry
2017-01-01
We use the ab initio (first-principle) symmetry-adapted no-core shell model (SA-NCSM) to calculate reaction rates of significance to type I X-ray burst nucleosynthesis. We consider the 18O(p,γ)19F reaction, which may influence the production of fluorine, as well as the 16O(α,γ)20Ne reaction, which is key to understanding the production of heavier elements in the universe. Results are compared to those obtained in the no-core sympletic shell model (NCSpM) with a schematic interaction. We discuss how these reaction rates affect the relevant elemental abundances. We thank the NSF for supporting this work through the REU Site in Physics & Astronomy (NSF grant #1560212) at Louisiana State University. This work was also supported by the U.S. NSF (OCI-0904874, ACI -1516338) and the U.S. DOE (DE-SC0005248).
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.
Iftimie, R; Schofield, J P; Iftimie, Radu; Salahub, Dennis; Schofield, Jeremy
2003-01-01
In this article, we propose an efficient method for sampling the relevant state space in condensed phase reactions. In the present method, the reaction is described by solving the electronic Schr\\"{o}dinger equation for the solute atoms in the presence of explicit solvent molecules. The sampling algorithm uses a molecular mechanics guiding potential in combination with simulated tempering ideas and allows thorough exploration of the solvent state space in the context of an ab initio calculation even when the dielectric relaxation time of the solvent is long. The method is applied to the study of the double proton transfer reaction that takes place between a molecule of acetic acid and a molecule of methanol in tetrahydrofuran. It is demonstrated that calculations of rates of chemical transformations occurring in solvents of medium polarity can be performed with an increase in the cpu time of factors ranging from 4 to 15 with respect to gas-phase calculations.
Cost Calculation Model for Logistics Service Providers
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
Kinetics of Model Reactions for Interfacial Polymerization
Henry Hall
2012-02-01
Full Text Available To model the rates of interfacial polycondensations, the rates of reaction of benzoyl chloride and methyl chloroformate with various aliphatic monoamines in acetonitrile were determined at 25 °C. Buffering with picric acid slowed these extremely fast reactions so the rate constants could be determined from the rate of disappearance of picrate ion. The rates of the amine reactions correlated linearly with their Swain-Scott nucleophilicities.
Calculation of excitation functions of the 54,56,57,58Fe(, ) reaction from threshold to 30 MeV
Damewan Suchiang; J Joseph Jeremiah; B M Jyrwa
2014-10-01
The cross-sections for the formation of 54,56,57,58Co in the 54,56,57,58Fe(, ) reaction from threshold to 30 MeV protons have been theoretically calculated using the TALYS-1.4 nuclear model code, whereby we have studied major nuclear reaction mechanisms, including direct, preequilibrium and compound nuclear reaction. Subsequently, the level density and shell damping parameters have been adjusted and at the same time, the odd–even effects are well comprehended. The excitation functions have been compared with experimental nuclear data. It is observed that the theoretical cross-sections match fairly well. Proton-induced reaction cross-sections provide clues to understand the nuclear structure and offers a good testing ground for ideas about nuclear forces. In addition, complete information in this field is very much required for application in accelerator-driven subcritical system.
Ichikawa, Kazuhide; Fukushima, Akinori; Ishihara, Yoshio; Isaki, Ryuichiro; Takeguchi, Toshio; Tachibana, Akitomo; 10.1016/j.theochem.2009.08.026
2009-01-01
We investigate a reaction of boron trichloride (BCl3) with iron(III) hydroxide (Fe(OH)3) by ab initio quantum chemical calculation as a simple model for a reaction of iron impurities in BCl3 gas. We also examine a reaction with water. We find that compounds such as Fe(Cl)(OBCl2)2(OHBCl2) and Fe(Cl)2(OBCl2)(OHBCl2) are formed while producing HCl and reaction paths to them are revealed. We also analyze the stabilization mechanism of these paths using newly-developed interaction energy density derived from electronic stress tensor in the framework of the Regional DFT (Density Functional Theory) and Rigged QED (Quantum ElectroDynamics).
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
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.
Vagena, E.; Stoulos, S.
2017-01-01
Bremsstrahlung photon beam delivered by a linear electron accelerator has been used to experimentally determine the near threshold photonuclear cross section data of nuclides. For the first time, (γ, n) cross section data was obtained for the astrophysical important nucleus 162Er. Moreover, theoretical calculations have been applied using the TALYS 1.6 code. The effect of the gamma ray strength function on the cross section calculations has been studied. A satisfactorily reproduction of the available experimental data of photonuclear cross section at the energy region below 20 MeV could be achieved. The photon flux was monitored by measuring the photons yield from seven well known (γ, n) reactions from the threshold energy of each reaction up to the end-point energy of the photon beam used. An integrated cross-section 87 ± 14 mb is calculated for the photonuclear reaction 162Er (γ, n) at the energy 9.2-14 MeV. The effective cross section estimated using the TALYS code range between 89 and 96 mb depending on the γ-strength function used. To validate the method for the estimation of the average cross-section data of 162Er (γ, n) reaction, the same procedure has been performed to calculate the average cross-section data of 197Au (γ, n) and 55Mn (γ, n) reactions. In this case, the photons yield from the rest well known (γ, n) reactions was used in order to monitoring the photon flux. The results for 162Er (γ, n), 197Au (γ, n) and 55Mn (γ, n) are found to be in good agreement with the theoretical values obtained by TALYS 1.6. So, the present indirect process could be a valuable tool to estimate the effective cross section of (γ, n) reaction for various isotopes using bremsstrahlung beams.
Uncertainty quantification for quantum chemical models of complex reaction networks.
Proppe, Jonny; Husch, Tamara; Simm, Gregor N; Reiher, Markus
2016-12-22
For the quantitative understanding of complex chemical reaction mechanisms, it is, in general, necessary to accurately determine the corresponding free energy surface and to solve the resulting continuous-time reaction rate equations for a continuous state space. For a general (complex) reaction network, it is computationally hard to fulfill these two requirements. However, it is possible to approximately address these challenges in a physically consistent way. On the one hand, it may be sufficient to consider approximate free energies if a reliable uncertainty measure can be provided. On the other hand, a highly resolved time evolution may not be necessary to still determine quantitative fluxes in a reaction network if one is interested in specific time scales. In this paper, we present discrete-time kinetic simulations in discrete state space taking free energy uncertainties into account. The method builds upon thermo-chemical data obtained from electronic structure calculations in a condensed-phase model. Our kinetic approach supports the analysis of general reaction networks spanning multiple time scales, which is here demonstrated for the example of the formose reaction. An important application of our approach is the detection of regions in a reaction network which require further investigation, given the uncertainties introduced by both approximate electronic structure methods and kinetic models. Such cases can then be studied in greater detail with more sophisticated first-principles calculations and kinetic simulations.
BUU calculations for {sup 12}C+{sup 26}Mg reaction at 6-11 MeV/u
Kicinska-Habior, M. [Warsaw Univ., Inst. of Experimental Physics, Nuclear Physics Div., Warsaw (Poland)]|[Washington Univ., Nuclear Physics Lab., Seattle, WA (United States); Trznadel, Z. [Warsaw Univ., Inst. of Experimental Physics, Nuclear Physics Div., Warsaw (Poland); Snover, K.A.; Kelly, M.P. [Washington Univ., Nuclear Physics Lab., Seattle, WA (United States); Maj, A. [Washington Univ., Nuclear Physics Lab., Seattle, WA (United States)]|[Inst. of Nuclear Physics, Cracow (Poland)
1997-12-31
High energy gamma spectra measured in the {sup 12}C +{sup 26}Mg reaction at energies of 5, 8.5 and 11 MeV/u have been analysed using the BUU computer code (cascade model). In the calculation the statistical and nonstatistical gamma-ray emission as well as the Bremsstrahlung have been taken into account. The parameters of the Giant Dipole Resonance have been extracted. 4 refs, 1 fig., 2 tabs.
The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations
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 for ...
Use of pressure insoles to calculate the complete ground reaction forces
Forner Cordero, A.; Koopman, H.F.J.M.; Helm, van der F.C.T.
2004-01-01
A method to calculate the complete ground reaction force (GRF) components from the vertical GRF measured with pressure insoles is presented and validated. With this approach it is possible to measure several consecutive steps without any constraint on foot placement and compute a standard inverse dy
TIME SCALES OF FUSION-FISSION REACTIONS CALCULATED FROM PRESCISSION NEUTRON MULTIPLICITIES
SIWEKWILCZYNSKA, K; WILCZYNSKI, J; SIEMSSEN, RH; WILSCHUT, HW
1995-01-01
The time scale of fusion-fission reactions was found to be in the range from tau(f) = 5 . 10(-20) to 5 . 10(-19) s. This result was obtained from the analysis of the prescission neutron multiplicities with a new method combining the time-dependent statistical cascade calculations with the nuclear
An equation for calculating the volumetric ratios required in a ligation reaction.
Cranenburgh, R M
2004-08-01
The ligation of two DNA fragments to create a new plasmid DNA molecule is a key reaction in molecular biology. Where the fragment lengths and concentrations are known, existing equations allow the desired relative molar ratio to be calculated, but this must then be related to the required volumes. Further calculations are then necessary if the maximum available volume is to consist of DNA solutions. The equation presented here allows the simple calculation of volumes of DNA solutions required to obtain a desired molar insert-to-vector ratio, and these can comprise all of the available volume in a ligation if required, thus maximising the yield of the recombinant plasmid.
Nuclear model calculations on cyclotron production of {sup 51}Cr
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.
DCHAIN: A user-friendly computer program for radioactive decay and reaction chain calculations
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.
Minyaev, Ruslan M.; Quapp, Wolfgang; Schmidt, Benjamin; Getmanskii, Ilya V.; Koval, Vitaliy V.
2013-11-01
Quantum chemical (CCSD(full)/6-311++G(3df,3pd), CCSD(T)(full)/6-311++G(3df,3pd)) and density function theory (B3LYP/6-311++G(3df,3pd)) calculations were performed for the SN2 nucleophile substitution reactions CH4 + H- → CH4 + H- and CH4 + F- → CH3F + H-. The calculated gradient reaction pathways for both reactions have an unusual behavior. An unusual stationary point of index 2 lies on the gradient reaction path. Using Newton trajectories for the reaction path, we can detect VRI point at which the reaction path branches.
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.
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.
2012-01-01
This paper describes details of an automatic matrix decomposition approach for a reaction-based stream water quality model. The method yields a set of equilibrium equations, a set of kinetic-variable transport equations involving kinetic reactions only, and a set of component transport equations involving no reactions. Partial decomposition of the system of water quality constituent transport equations is performed via Gauss-Jordan column reduction of the reaction network by pivoting on equil...
Artun, Ozan, E-mail: ozanartun@yahoo.com; Aytekin, Hüseyin, E-mail: huseyinaytekin@gmail.com
2015-02-15
In this work, the excitation functions for production of medical radioisotopes {sup 122–125}I with proton, alpha, and deuteron induced reactions were calculated by two different level density models. For the nuclear model calculations, the Talys 1.6 code were used, which is the latest version of Talys code series. Calculations of excitation functions for production of the {sup 122–125}I isotopes were carried out by using the generalized superfluid model (GSM) and Fermi-gas model (FGM). The results have shown that generalized superfluid model is more successful than Fermi-gas model in explaining the experimental results.
Curing Reaction Model of Epoxy Asphalt Binder
QIAN Zhendong; CHEN Leilei; WANG Yaqi; SHEN Jialin
2012-01-01
In order to understand the strength developing law of the epoxy asphalt mixture,a curing reaction model of the epoxy asphalt binder was proposed based upon the thermokinetic analysis.Given some assumptions,the model was developed by applying the Kissinger law as well as Arrhenius equation,and the differential scanning calorimetry was performed for estimating the model parameters.To monitor the strength development of the epoxy asphalt mixture,a strength test program was employed and then results were compared to those produced from the proposed model.The comparative evaluation shows that a good consistency exists between the outputs from test program and the proposed model,indicating that the proposed model can be used effectively for simulating the curing reaction process for the epoxy asphalt binder and predicting the strength development for the epoxy asphalt mixture.
Nonlinear control of the Salnikov model reaction
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...... and Control Lyapunov Functions (CLF's). The results show that based on the lowest possible cost function and shortest settling time, the exact linearisation performs marginally better than the other methods....
Dynamical Model of Weak Pion Production Reactions
Sato, T; Lee, T S H
2003-01-01
The dynamical model of pion electroproduction has been extended to investigate the weak pion production reactions. The predicted cross sections of neutrino-induced pion production reactions are in good agreement with the existing data. We show that the renormalized(dressed) axial N-$\\Delta$ form factor contains large dynamical pion cloud effects and this renormalization effects are crucial in getting agreement with the data. We conclude that the N-$\\Delta$ transitions predicted by the constituent quark model are consistent with the existing neutrino induced pion production data in the $\\Delta$ region.
YANG,En-Cui(杨恩翠); ZHAO,Xiao-Jun(赵小军); TIAN,Peng(田鹏); HAO,Jin-Ku(郝金库)
2004-01-01
The two possible reaction paths of producing ethane on coupling reaction of methane through plasma were theoretically investigated by B3LYP and MP2 methods with 6-311G* respectively and further compared with the previous results calculated from B3LYP/6-31G*.The new investigated results consistently confirmed the previous conclusion.And the influences of the calculation methods and basis sets on the calculated results were also discussed.
Nagy, Tibor; Vikár, Anna; Lendvay, György, E-mail: lendvay.gyorgy@ttk.mta.hu [Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok körútja 2., H-1117 Budapest (Hungary)
2016-01-07
The quasiclassical trajectory (QCT) method is an efficient and important tool for studying the dynamics of bimolecular reactions. In this method, the motion of the atoms is simulated classically, and the only quantum effect considered is that the initial vibrational states of reactant molecules are semiclassically quantized. A sensible expectation is that the initial ensemble of classical molecular states generated this way should be stationary, similarly to the quantum state it is supposed to represent. The most widely used method for sampling the vibrational phase space of polyatomic molecules is based on the normal mode approximation. In the present work, it is demonstrated that normal mode sampling provides a nonstationary ensemble even for a simple molecule like methane, because real potential energy surfaces are anharmonic in the reactant domain. The consequences were investigated for reaction CH{sub 4} + H → CH{sub 3} + H{sub 2} and its various isotopologs and were found to be dramatic. Reaction probabilities and cross sections obtained from QCT calculations oscillate periodically as a function of the initial distance of the colliding partners and the excitation functions are erratic. The reason is that in the nonstationary ensemble of initial states, the mean bond length of the breaking C–H bond oscillates in time with the frequency of the symmetric stretch mode. We propose a simple method, one-period averaging, in which reactivity parameters are calculated by averaging over an entire period of the mean C–H bond length oscillation, which removes the observed artifacts and provides the physically most reasonable reaction probabilities and cross sections when the initial conditions for QCT calculations are generated by normal mode sampling.
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 effec
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...
Modeling violent reaction following low speed impact on confined explosives
Curtis, John Philip; Jones, Andrew; Hughes, Christopher; Reaugh, John
2012-03-01
To ensure the safe storage and deployment of explosives it is important to understand the mechanisms that give rise to ignition and reaction growth in low speed impacts. The High Explosive Response to Mechanical Stimulus (HERMES) material model, integrated in the Lagrangian code LSDYNA, has been developed to model the progress of the reaction after such an impact. The low speed impact characteristics of an HMX based formulation have been examined using the AWE Steven Test. Axisymmetric simulations of an HMX explosive in the AWE Steven Test have been performed. A sensitivity study included the influence of friction, mesh resolution, and confinement. By comparing the experimental and calculated results, key model parameters which determine the explosive's response in this configuration have been identified. The model qualitatively predicts the point of ignition within the vehicle. Future refinements are discussed.
DSMC modeling of flows with recombination reactions
Gimelshein, Sergey; Wysong, Ingrid
2017-06-01
An empirical microscopic recombination model is developed for the direct simulation Monte Carlo method that complements the extended weak vibrational bias model of dissociation. The model maintains the correct equilibrium reaction constant in a wide range of temperatures by using the collision theory to enforce the number of recombination events. It also strictly follows the detailed balance requirement for equilibrium gas. The model and its implementation are verified with oxygen and nitrogen heat bath relaxation and compared with available experimental data on atomic oxygen recombination in argon and molecular nitrogen.
Recent Developments in No-Core Shell-Model Calculations
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.
Reaction-diffusion pulses: a combustion model
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.
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
Fan Zhang
2012-01-01
Full Text Available This paper describes details of an automatic matrix decomposition approach for a reaction-based stream water quality model. The method yields a set of equilibrium equations, a set of kinetic-variable transport equations involving kinetic reactions only, and a set of component transport equations involving no reactions. Partial decomposition of the system of water quality constituent transport equations is performed via Gauss-Jordan column reduction of the reaction network by pivoting on equilibrium reactions to decouple equilibrium and kinetic reactions. This approach minimizes the number of partial differential advective-dispersive transport equations and enables robust numerical integration. Complete matrix decomposition by further pivoting on linearly independent kinetic reactions allows some rate equations to be formulated individually and explicitly enforces conservation of component species when component transport equations are solved. The methodology is demonstrated for a case study involving eutrophication reactions in the Des Moines River in Iowa, USA and for two hypothetical examples to illustrate the ability of the model to simulate sediment and chemical transport with both mobile and immobile water phases and with complex reaction networks involving both kinetic and equilibrium reactions.
Nguyen, H.D.
1991-11-01
Several of the technologies being evaluated for the treatment of waste material involve chemical reactions. Our example is the in situ vitrification (ISV) process where electrical energy is used to melt soil and waste into a ``glass like`` material that immobilizes and encapsulates any residual waste. During the ISV process, various chemical reactions may occur that produce significant amounts of products which must be contained and treated. The APOLLO program was developed to assist in predicting the composition of the gases that are formed. Although the development of this program was directed toward ISV applications, it should be applicable to other technologies where chemical reactions are of interest. This document presents the mathematical methodology of the APOLLO computer code. APOLLO is a computer code that calculates the products of both equilibrium and kinetic chemical reactions. The current version, written in FORTRAN, is readily adaptable to existing transport programs designed for the analysis of chemically reacting flow systems. Separate subroutines EQREACT and KIREACT for equilibrium ad kinetic chemistry respectively have been developed. A full detailed description of the numerical techniques used, which include both Lagrange multiplies and a third-order integrating scheme is presented. Sample test problems are presented and the results are in excellent agreement with those reported in the literature.
Nguyen, H.D.
1991-11-01
Several of the technologies being evaluated for the treatment of waste material involve chemical reactions. Our example is the in situ vitrification (ISV) process where electrical energy is used to melt soil and waste into a glass like'' material that immobilizes and encapsulates any residual waste. During the ISV process, various chemical reactions may occur that produce significant amounts of products which must be contained and treated. The APOLLO program was developed to assist in predicting the composition of the gases that are formed. Although the development of this program was directed toward ISV applications, it should be applicable to other technologies where chemical reactions are of interest. This document presents the mathematical methodology of the APOLLO computer code. APOLLO is a computer code that calculates the products of both equilibrium and kinetic chemical reactions. The current version, written in FORTRAN, is readily adaptable to existing transport programs designed for the analysis of chemically reacting flow systems. Separate subroutines EQREACT and KIREACT for equilibrium ad kinetic chemistry respectively have been developed. A full detailed description of the numerical techniques used, which include both Lagrange multiplies and a third-order integrating scheme is presented. Sample test problems are presented and the results are in excellent agreement with those reported in the literature.
Brons, S; Elsässer, T; Ferrari, A; Gadioli, E; Mairani, A; Parodi, K; Sala, P; Scholz, M; Sommerer, F
2010-01-01
Monte Carlo codes are rapidly spreading among hadron therapy community due to their sophisticated nuclear/electromagnetic models which allow an improved description of the complex mixed radiation field produced by nuclear reactions in therapeutic irradiation. In this contribution results obtained with the Monte Carlo code FLUKA are presented focusing on the production of secondary fragments in carbon ion interaction with water and on CT-based calculations of absorbed and biological effective dose for typical clinical situations. The results of the simulations are compared with the available experimental data and with the predictions of the GSI analytical treatment planning code TRiP.
Lifshitz, Assa; Tamburu, Carmen; Dubnikova, Faina
2008-02-07
The reactions of 1-naphthyl radicals with ethylene were studied behind reflected shock waves in a single pulse shock tube, covering the temperature range 950-1200 K at overall densities behind the reflected shocks of approximately 2.5 x 10(-5) mol/cm3. 1-Iodonaphthalene served as the source for 1-naphthyl radicals as its C-I bond dissociation energy is relatively small. It is only approximately 65 kcal/mol as compared to the C-H bond strength in naphthalene which is approximately 112 kcal/mol and can thus produce naphthyl radicals at rather low reflected shock temperatures. The [ethylene]/[1-iodo-naphthalene] ratio in all of the experiments was approximately 100 in order to channel the free radicals into reactions with ethylene rather than iodonaphthalene. Four products resulting from the reactions of 1-naphthyl radicals with ethylene were found in the post shock samples. They were vinyl naphthalene, acenaphthene, acenaphthylene, and naphthalene. Some low molecular weight aliphatic products at rather low concentrations, resulting from the attack of various free radicals on ethylene were also found in the shocked samples. In view of the relatively low temperatures employed in the present experiments, the unimolecular decomposition rate of ethylene is negligible. Three potential energy surfaces describing the production of vinyl naphthalene, acenaphthene, and acenaphthylene were calculated using quantum chemical methods and rate constants for the elementary steps on the surfaces were calculated using transition state theory. Naphthalene is not part of the reactions on the surfaces. Acenaphthylene is obtained only from acenaphthene. A kinetics scheme containing 27 elementary steps most of which were obtained from the potential energy surfaces was constructed and computer modeling was performed. An excellent agreement between the experimental yields of the four major products and the calculated yields was obtained.
Investigation and Modelling of Diesel Hydrotreating Reactions
Boesen, Rasmus Risum
This project consists of a series of studies, that are related to hydrotreating of diesel. Hy- drotreating is an important refinery process, in which the oil stream is upgraded to meet the required environmental specifications and physical properties. Although hydrotreating is a ma- ture technology...... 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...... kinetic models. Hydrogenation reactions are quite fast, and in order to avoid mass transfer limitations, and only measure intrinsic rates, experiments are often conducted, at conditions that are milder than in industrial units. A reactor model for a Robinson-Mahoney reactor that takes mass transfer...
Generic Model-Based Tailor-Made Design and Analysis of Biphasic Reaction Systems
Anantpinijwatna, Amata
contribution of this thesis is the development of a systematic modelling framework for the biphasic reaction system. The developed framework consists of three modules describing phase equilibria, reactions and mass transfer, and material balances of such processes. Correlative and predictive thermodynamic......-elementary reaction rate laws. Extents of reaction are used to calculate the species material balances. The resulting mathematical model contains temperature dependent reaction rate parameters,equilibrium constants, and partition coefficients; where only the reaction rates are to be regressed to a minimum of time...
Lifshitz, Assa; Tamburu, Carmen; Dubnikova, Faina
2009-10-01
The reactions of 1-naphthyl radicals with acetylene were studied behind reflected shock waves in a single-pulse shock tube, covering the temperature range 950-1200 K at overall densities behind the reflected shocks of approximately 2.5 x 10(-5) mol/cm3. 1-Iodonaphthalene served as the source for 1-naphthyl radicals. The [acetylene]/[1-iodonaphthalene] ratio in all of the experiments was approximately 100 to channel the free radicals into reactions with acetylene rather than iodonaphthalene. Only two major products resulting from the reactions of 1-naphthyl radicals with acetylene and with hydrogen atoms were found in the post shock samples. They were acenaphthylene and naphthalene. Some low molecular weight aliphatic products at rather low concentrations, resulting from an attack of various free radicals on acetylene, were also found in the shocked samples. In view of the relatively low temperatures employed in the present experiments, the unimolecular decomposition rate of acetylene is negligible. One potential energy surface describes the production of acenaphthylene and 1-naphthyl acetylene, although the latter was not found experimentally due to the high barrier (calculated) required for its production. Using quantum chemical methods, the rate constants for three unimolecular elementary steps on the surface were calculated using transition state theory. A kinetics scheme containing 16 elementary steps was constructed, and computer modeling was performed. An excellent agreement between the experimental yields of the two major products and the calculated yields was obtained. Differences and similarities in the potential energy surfaces of 1-naphthyl radical + acetylene and those of ethylene are presented, and the kinetics mechanisms are discussed.
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)
Hofmann, H.M.; Mertelmeier, T. (Erlangen-Nuernberg Univ., Erlangen (Germany, F.R.). Inst. fuer Theoretische Physik); Mello, P.A. (Instituto Nacional de Investigaciones Nucleares, Mexico City. Lab. del Acelerador); Seligman, T.H. (Universidad Nacional Autonoma de Mexico, Mexico City. Inst. de Fisica)
1981-12-14
A comparison is presented between predictions of the entropy approach to statistical nuclear reactions, and numerical calculations performed by generating an ensemble of S-matrices in terms of K-matrices with specified statistical distributions for their parameters. The comparison is done for: (a) the 2nd, 3rd and 4th moments of S in a 4-channel case and (b) the actual distribution of the S-matrix elements in a 2-channel case. In both cases the agreement is found to be very good in the domain of strong absorption.
Present status of coupled-channels calculations for heavy-ion subbarrier fusion reactions
Hagino, K
2015-01-01
The coupled-channels method has been a standard tool in analyzing heavy-ion fusion reactions at energies around the Coulomb barrier. We investigate three simplifications usually adopted in the coupled-channels calculations. These are i) the exclusion of non-collective excitations, ii) the assumption of coordinate independent coupling strengths, and iii) the harmonic oscillator approximation for multi-phonon excitations. In connection to the last point, we propose a novel microscopic method based on the beyond-mean-field approach in order to take into account the anharmonic effects of collective vibrations.
Ab initio many-body calculations of the (3)H(d,n)(4)He and (3)He(d,p)(4)He fusion reactions.
Navrátil, Petr; Quaglioni, Sofia
2012-01-27
We apply the ab initio no-core shell model combined with the resonating-group method approach to calculate the cross sections of the (3)H(d,n)(4)He and (3)He(d,p)(4)He fusion reactions. These are important reactions for the big bang nucleosynthesis and the future of energy generation on Earth. Starting from a selected similarity-transformed chiral nucleon-nucleon interaction that accurately describes two-nucleon data, we performed many-body calculations that predict the S factor of both reactions. Virtual three-body breakup effects are obtained by including excited pseudostates of the deuteron in the calculation. Our results are in satisfactory agreement with experimental data and pave the way for microscopic investigations of polarization and electron-screening effects, of the (3)H(d,γn)(4)He bremsstrahlung and other reactions relevant to fusion research.
Uncertainty calculation in transport models and forecasts
Manzo, Stefano; Prato, Carlo Giacomo
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...... the uncertainty propagation pattern over time specific for key model outputs becomes strategically important. 1 Manzo, S., Nielsen, O. A. & Prato, C. G. (2014). The Effects of uncertainty in speed-flow curve parameters on a large-scale model. Transportation Research Record, 1, 30-37. 2 Manzo, S., Nielsen, O. A...
Analysis of Vibration Mode for H2+F→HF+H Reaction Mechanism: Density functional Theory Calculation
无
2001-01-01
Three density functional theory methods (DFT) have been used to investigate the H2+F?HF+H reaction comparing with the Hartree-Fock method and Moller-Plesset (MP2) perturbation theory method. Through the analysis of the vibrational mode and vibrational frequency in the reaction process, the reaction mechanism has been discussed. The activation energy, the reorganization energy and rate constant of the ET reaction are calculated at semi-quantitative level.
Mathematical Model of Synthesis Catalyst with Local Reaction Centers
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
Liu, Peng; Li, Chen; Wang, Dunyou
2017-09-25
The Cl(-) + CH3I → CH3Cl + I(-) reaction in water was studied using combined multi-level 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 calculations with the CCSD(T) and DFT treatments of the solute produce a free activation barrier at 24.5 kcal/mol 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.
Refined Calculations of Secondary Nuclear Reactions in Magneto-Inertial Fusion Plasmas
Schmit, Paul; Knapp, Patrick; Hansen, Stephanie; Gomez, Matthew; Hahn, Kelly; Sinars, Daniel; Peterson, Kyle; Slutz, Stephen; Sefkow, Adam; Awe, Thomas; Harding, Eric; Jennings, Christopher
2014-10-01
Diagnosing the degree of magnetic flux compression at stagnation in magneto-inertial fusion (MIF) is critical for charting the performance of any MIF concept. In pure deuterium plasma, the transport of high-energy tritons produced by the aneutronic DD fusion reaction depends strongly on the magnetic field. The tritons probe and occasionally react with the fuel, emitting secondary DT neutrons. We show that the DT/DD neutron yield ratio and the secondary DT neutron spectra can be used to infer the magnetic field-radius product (BR), the critical confinement parameter for MIF. The amount of fuel-pusher mix also can be constrained by secondary reactions. We discuss the sensitivity to plasma inhomogeneities of the calculations and outline methods to relate secondary yields to alpha particle energy deposition in ignition-relevant experiments employing DT fuel. We compare our calculations to recent tests of the Magnetized Liner Inertial Fusion (MagLIF) concept on the Z Pulsed Power Facility. Supported in part by the SNL Truman Fellowship, which is part of the LDRD Program, and sponsored by Sandia Corporation (a wholly owned subsidiary of Lockheed Martin Corporation) as Operator of SNL under its U.S. DoE Contract No. DE-AC04-94AL85000.
A New Geochemical Reaction Model for Groundwater Systems
无
2000-01-01
Through a survey of the literature on geology, hydrogeology and hydrogeochemistry, this paper presents a hydrogeochemical model for the groundwater system in a dross-dumping area of the Shandong Aluminium Plant. It is considered that the groundwater-bearing medium is a mineral aggregate and that the interactions between groundwater and the groundwater-bearing medium can be described as a series of geochemical reactions. On that basis, the principle of minimum energy and the equations of mass balance, electron balance and electric neutrality are applied to construct a linear programming mathematical model for the calculation of mass transfer between water and rock with the simplex method.
Schatz, George C.; Amaee, B.; Connor, J. N. L.
1987-10-01
We describe a method for calculating cross sections for atom plus diatom reactive collisions based on the centrifugal sudden distorted wave (CSDW) approximation. This method is nearly exact at low energies where reactive cross sections are small. Representative CPU times are given for applications of the CSDW method to the Cl + HCl → ClH + Cl reaction using CDC 7600, Cyber 176, Cyber 205, Cray X-MP and Cray-2 computers. We also present differential cross sections for the Cl + HCl reaction and apply a simple semiclassical model which relates these cross sections to the partial wave reaction probabilities, and to the energy dependence of the reaction probabilities for zero total angular momentum. This model explains why the differential cross sections are backward peaked, and why the oscillatory cross sections seen in earlier, more approximate infinite order sudden calculations are not found in the present results at low energy.
Quantum biological channel modeling and capacity calculation.
Djordjevic, Ivan B
2012-12-10
Quantum mechanics has an important role in photosynthesis, magnetoreception, and evolution. There were many attempts in an effort to explain the structure of genetic code and transfer of information from DNA to protein by using the concepts of quantum mechanics. The existing biological quantum channel models are not sufficiently general to incorporate all relevant contributions responsible for imperfect protein synthesis. Moreover, the problem of determination of quantum biological channel capacity is still an open problem. To solve these problems, we construct the operator-sum representation of biological channel based on codon basekets (basis vectors), and determine the quantum channel model suitable for study of the quantum biological channel capacity and beyond. The transcription process, DNA point mutations, insertions, deletions, and translation are interpreted as the quantum noise processes. The various types of quantum errors are classified into several broad categories: (i) storage errors that occur in DNA itself as it represents an imperfect storage of genetic information, (ii) replication errors introduced during DNA replication process, (iii) transcription errors introduced during DNA to mRNA transcription, and (iv) translation errors introduced during the translation process. By using this model, we determine the biological quantum channel capacity and compare it against corresponding classical biological channel capacity. We demonstrate that the quantum biological channel capacity is higher than the classical one, for a coherent quantum channel model, suggesting that quantum effects have an important role in biological systems. The proposed model is of crucial importance towards future study of quantum DNA error correction, developing quantum mechanical model of aging, developing the quantum mechanical models for tumors/cancer, and study of intracellular dynamics in general.
Quantum Biological Channel Modeling and Capacity Calculation
Ivan B. Djordjevic
2012-12-01
Full Text Available Quantum mechanics has an important role in photosynthesis, magnetoreception, and evolution. There were many attempts in an effort to explain the structure of genetic code and transfer of information from DNA to protein by using the concepts of quantum mechanics. The existing biological quantum channel models are not sufficiently general to incorporate all relevant contributions responsible for imperfect protein synthesis. Moreover, the problem of determination of quantum biological channel capacity is still an open problem. To solve these problems, we construct the operator-sum representation of biological channel based on codon basekets (basis vectors, and determine the quantum channel model suitable for study of the quantum biological channel capacity and beyond. The transcription process, DNA point mutations, insertions, deletions, and translation are interpreted as the quantum noise processes. The various types of quantum errors are classified into several broad categories: (i storage errors that occur in DNA itself as it represents an imperfect storage of genetic information, (ii replication errors introduced during DNA replication process, (iii transcription errors introduced during DNA to mRNA transcription, and (iv translation errors introduced during the translation process. By using this model, we determine the biological quantum channel capacity and compare it against corresponding classical biological channel capacity. We demonstrate that the quantum biological channel capacity is higher than the classical one, for a coherent quantum channel model, suggesting that quantum effects have an important role in biological systems. The proposed model is of crucial importance towards future study of quantum DNA error correction, developing quantum mechanical model of aging, developing the quantum mechanical models for tumors/cancer, and study of intracellular dynamics in general.
Milky Way Mass Models for Orbit Calculations
Irrgang, Andreas; Tucker, Evan; Schiefelbein, Lucas
2013-01-01
Studying the trajectories of objects like stars, globular clusters or satellite galaxies in the Milky Way allows to trace the dark matter halo but requires reliable models of its gravitational potential. Realistic, yet simple and fully analytical models have already been presented in the past. However, improved as well as new observational constraints have become available in the meantime calling for a recalibration of the respective model parameters. Three widely used model potentials are revisited. By a simultaneous least-squared fit to the observed rotation curve, in-plane proper motion of Sgr A*, local mass/surface density and the velocity dispersion in Baade's window, parameters of the potentials are brought up-to-date. The mass at large radii - and thus in particular that of the dark matter halo - is hereby constrained by imposing that the most extreme halo blue horizontal-branch star known has to be bound to the Milky Way. The Galactic mass models are tuned to yield a very good match to recent observat...
Four-body continuum-discretized coupled-channels calculations applied to {sup 6}He reactions
Rodriguez-Gallardo, M. [Consejo Superior de Investigaciones Cientificas (CSIC), Madrid (Spain). Inst. de Estructura de la Materia; Arias, J.M.; Gomez-Camacho, J.M.; Moro, A.M. [Universidad de Sevilla (Spain). Dept. de Fisica Atomica, Molecular y Nuclear; Thompson, I.J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical Science Directorate; Tostevin, J.A. [University of Surrey, Guildford (United Kingdom). Dept. of Physics
2010-07-01
Full text. The scattering of a weakly bound three-body system by a target is discussed. The continuum-discretized coupled-channels (CDCC) framework, recently extended to four-body reactions (three-body projectile plus target), is used for the scattering calculations. Two different methods are used to discretized the three-body continuum of the projectile. In the first case, we make use of a Pseudo-State (PS) method in which the states of the projectile are represented by the eigenstates of its internal Hamiltonian in a truncated basis of square-integrable functions. In particular, we use the transformed harmonic oscillator (THO) method, in which the PS basis is obtained by applying a local scale transformation to the Harmonic Oscillator basis. In the second case, we applied the binning procedure that has just been extended to three-body projectiles. This discretization method requires to calculate first the true continuum of the projectile and then this continuum is discretized making bins or packages of energy. This has been the method used for many years in standard three-body (two-body projectile plus target) CDCC calculations. Its extension to three-body projectiles uses the eigenchannel expansion of the three-body S-matrix. We applied this formalism to several reactions induced by the Borromean nucleus {sup 6}He at different energies, namely {sup 6}He+{sup 9}Be at 16.2 MeV, {sup 6}He+{sup 64}Zn at 13.6 MeV, {sup 6}He+{sup 120}Sn at 17.4 MeV, and {sup 6}He+{sup 208}Pb at 22 MeV. Four-body CDCC calculations for elastic and breakup observables are presented for these reactions comparing both discretization methods, THO and binning. The effect of the mass of the target, which is clearly related to the influence of Coulomb couplings, is investigated. The elastic cross sections are also compared to existing experimental data. (author)
Renormalization-group calculation of excitation properties for impurity models
Yoshida, M.; Whitaker, M. A.; Oliveira, L. N.
1990-05-01
The renormalization-group method developed by Wilson to calculate thermodynamical properties of dilute magnetic alloys is generalized to allow the calculation of dynamical properties of many-body impurity Hamiltonians. As a simple illustration, the impurity spectral density for the resonant-level model (i.e., the U=0 Anderson model) is computed. As a second illustration, for the same model, the longitudinal relaxation rate for a nuclear spin coupled to the impurity is calculated as a function of temperature.
Detailed opacity calculations for stellar models
Pain, Jean-Christophe; Gilleron, Franck
2016-10-01
We present a state of the art of precise spectral opacity calculations illustrated by stellar applications. The essential role of laboratory experiments to check the quality of the computed data is underlined. We review some X-ray and XUV laser and Z-pinch photo-absorption measurements as well as X-ray emission spectroscopy experiments of hot dense plasmas produced by ultra-high-intensity laser interaction. The measured spectra are systematically compared with the fine-structure opacity code SCO-RCG. Focus is put on iron, due to its crucial role in the understanding of asteroseismic observations of Beta Cephei-type and Slowly Pulsating B stars, as well as in the Sun. For instance, in Beta Cephei-type stars (which should not be confused with Cepheid variables), the iron-group opacity peak excites acoustic modes through the kappa-mechanism. A particular attention is paid to the higher-than-predicted iron opacity measured on Sandia's Z facility at solar interior conditions (boundary of the convective zone). We discuss some theoretical aspects such as orbital relaxation, electron collisional broadening, ionic Stark effect, oscillator-strength sum rules, photo-ionization, or the ``filling-the-gap'' effect of highly excited states.
Elastodynamic modeling and joint reaction prediction for 3-PRS PKM
张俊; 赵艳芹
2015-01-01
To gain a thorough understanding of the load state of parallel kinematic machines (PKMs), a methodology of elastodynamic modeling and joint reaction prediction is proposed. For this purpose, a Sprint Z3 model is used as a case study to illustrate the process of joint reaction analysis. The substructure synthesis method is applied to deriving an analytical elastodynamic model for the 3-PRS PKM device, in which the compliances of limbs and joints are considered. Each limb assembly is modeled as a spatial beam with non-uniform cross-section supported by lumped virtual springs at the centers of revolute and spherical joints. By introducing the deformation compatibility conditions between the limbs and the platform, the governing equations of motion of the system are obtained. After degenerating the governing equations into quasi-static equations, the effects of the gravity on system deflections and joint reactions are investigated with the purpose of providing useful information for the kinematic calibration and component strength calculations as well as structural optimizations of the 3-PRS PKM module. The simulation results indicate that the elastic deformation of the moving platform in the direction of gravity caused by gravity is quite large and cannot be ignored. Meanwhile, the distributions of joint reactions are axisymmetric and position-dependent. It is worthy to note that the proposed elastodynamic modeling method combines the benefits of accuracy of finite element method and concision of analytical method so that it can be used to predict the stiffness characteristics and joint reactions of a PKM throughout its entire workspace in a quick and accurate manner. Moreover, the present model can also be easily applied to evaluating the overall rigidity performance as well as statics of other PKMs with high efficiency after minor modifications.
Reaction-contingency based bipartite Boolean modelling
2013-01-01
Background Intracellular signalling systems are highly complex, rendering mathematical modelling of large signalling networks infeasible or impractical. Boolean modelling provides one feasible approach to whole-network modelling, but at the cost of dequantification and decontextualisation of activation. That is, these models cannot distinguish between different downstream roles played by the same component activated in different contexts. Results Here, we address this with a bipartite Boolean modelling approach. Briefly, we use a state oriented approach with separate update rules based on reactions and contingencies. This approach retains contextual activation information and distinguishes distinct signals passing through a single component. Furthermore, we integrate this approach in the rxncon framework to support automatic model generation and iterative model definition and validation. We benchmark this method with the previously mapped MAP kinase network in yeast, showing that minor adjustments suffice to produce a functional network description. Conclusions Taken together, we (i) present a bipartite Boolean modelling approach that retains contextual activation information, (ii) provide software support for automatic model generation, visualisation and simulation, and (iii) demonstrate its use for iterative model generation and validation. PMID:23835289
Monge-Palacios, M; Yang, M; Espinosa-García, J
2012-04-14
A detailed dynamics study, using both quasi-classical trajectory (QCT) and reduced-dimensional quantum mechanical (QM) calculations, was carried out to understand the reactivity and mechanism of the Cl((2)P) + NH(3)→ HCl + NH(2) gas-phase reaction, which evolves through deep wells in the entry and exit channels. The calculations were performed on an analytical potential energy surface recently developed by our group, PES-2010 [M. Monge-Palacios, C. Rangel, J. C. Corchado and J. Espinosa-Garcia, Int. J. Quantum. Chem., 2011], together with a simplified model surface, mod-PES, in which the reactant well is removed to analyze its influence. The main finding was that the QCT and QM methods show a change of the reaction probability with collision energy, suggesting a change of the atomic-level mechanism of reaction with energy. This change disappeared when the mod-PES was used, showing that the behaviour at low energies is a direct consequence of the existence of the reactant well. Analysis of the trajectories showed that different mechanisms operate depending on the collision energy. Thus, while at high energies (E(coll) > 5 kcal mol(-1)) practically all trajectories are direct, at low energies (E(coll) cross section results reinforce this change of mechanism, showing also the influence of the reactant well on this reaction. Thus, the PES-2010 surface yields a forward-backward symmetry in the scattering, while when the reactant well is removed with the mod-PES the shape is more isotropic.
EMPIRE: Nuclear Reaction Model Code System for Data Evaluation
Herman, M.; Capote, R.; Carlson, B. V.; Obložinský, P.; Sin, M.; Trkov, A.; Wienke, H.; Zerkin, V.
2007-12-01
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. A projectile can be a neutron, proton, any ion (including heavy-ions) or a photon. The energy range extends from the beginning of the unresolved resonance region for neutron-induced reactions (∽ keV) and goes up to several hundred MeV for heavy-ion induced reactions. The code accounts for the major nuclear reaction mechanisms, including direct, pre-equilibrium and compound nucleus ones. Direct reactions are described by a generalized optical model (ECIS03) or by the simplified coupled-channels approach (CCFUS). The pre-equilibrium mechanism can be treated by a deformation dependent multi-step direct (ORION + TRISTAN) model, by a NVWY multi-step compound one or by either a pre-equilibrium exciton model with cluster emission (PCROSS) or by another with full angular momentum coupling (DEGAS). Finally, the compound nucleus decay is described by the full featured Hauser-Feshbach model with γ-cascade and width-fluctuations. Advanced treatment of the fission channel takes into account transmission through a multiple-humped fission barrier with absorption in the wells. The fission probability is derived in the WKB approximation within the optical model of fission. Several options for nuclear level densities include the EMPIRE-specific approach, which accounts for the effects of the dynamic deformation of a fast rotating nucleus, the classical Gilbert-Cameron approach and pre-calculated tables obtained with a microscopic model based on HFB single-particle level schemes with collective enhancement. A comprehensive library of input parameters covers nuclear masses, optical model parameters, ground state deformations, discrete levels and decay schemes, level densities, fission barriers, moments of inertia and γ-ray strength functions. The results can be converted into ENDF-6 formatted files using the
Model calculation of thermal conductivity in antiferromagnets
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}.
Should Thermostatted Ring Polymer Molecular Dynamics be used to calculate reaction rates?
Hele, Timothy J H
2015-01-01
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time Transition-State Theory (TST) limit is identical to rigorous Quantum Transition-State Theory, and we find that its long-time limit is independent of the location of the dividing surface. TRPMD rate theory is then applied to one-dimensional model systems, the atom-diatom bimolecular reactions H+H$_2$, D+MuH and F+H$_2$, and the prototypical polyatomic reaction H+CH$_4$. Above the crossover temperature, the TRPMD rate is virtually invariant to the strength of the friction applied to the internal ring-polymer normal modes, and beneath the crossover temperature the TRPMD rate generally decreases with increasing friction, in agreement with the predictions of Kramers theory. We therefore find that TRPMD is less accurate than Ring Polymer Molecular Dynamics (RPMD) for symmetric reactions, and in certain asymmetric systems closer to the q...
Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?
Hele, Timothy J. H., E-mail: tjhh2@cam.ac.uk [Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW (United Kingdom); Suleimanov, Yury V. [Computation-based Science and Technology Research Center, Cyprus Institute, 20 Kavafi St., Nicosia 2121 (Cyprus); Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139 (United States)
2015-08-21
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time transition-state theory limit is identical to rigorous quantum transition-state theory, and we find that its long-time limit is independent of the location of the dividing surface. TRPMD rate theory is then applied to one-dimensional model systems, the atom-diatom bimolecular reactions H + H{sub 2}, D + MuH, and F + H{sub 2}, and the prototypical polyatomic reaction H + CH{sub 4}. Above the crossover temperature, the TRPMD rate is virtually invariant to the strength of the friction applied to the internal ring-polymer normal modes, and beneath the crossover temperature the TRPMD rate generally decreases with increasing friction, in agreement with the predictions of Kramers theory. We therefore find that TRPMD is approximately equal to, or less accurate than, ring polymer molecular dynamics for symmetric reactions, and for certain asymmetric systems and friction parameters closer to the quantum result, providing a basis for further assessment of the accuracy of this method.
A theoretical model of metal surface reactions
Shustorovich, E. (Eastman Kodak Co., Rochester, NY); Baetzold, R.C.; Muetterties, E.L.
1983-03-31
Metal surface reactions are modeled with a novel theoretical construct in which periodic trends can be scrutinized. The theoretical model is succinctly presented and a conspectus of periodic trends, based on the model, is explored. Periodic trends are discussed in the contexts of chemisorption bond energies, electron transfer between metal surface and adsorbate, stereochemical features of chemisorption states for closed-shell diatomic and linear X-CN or X-NC molecules, and hydrocarbon reactions. Hydrocarbon C-H bond-breaking processes are analyzed in terms of d-level occupancy, electron transfer, and stereochemistry of intermediates. Conceptually and computationally, the metal surface is characterized as a good electron donor: antibonding molecular orbitals of the adsorbate species appear to be significant contributors to the chemisorption bond and also play a decisive role in bond-breaking processes. No aspect of the model projections is inconsistent with the experimental data although the electronic characterization of some chemisorption states are counter to commonly held perceptions.
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.
Kim, Ki Chul; Kulkarni, Anant D; Johnson, J Karl; Sholl, David S
2011-04-21
Systematic thermodynamics calculations based on density functional theory-calculated energies for crystalline solids have been a useful complement to experimental studies of hydrogen storage in metal hydrides. We report the most comprehensive set of thermodynamics calculations for mixtures of light metal hydrides to date by performing grand canonical linear programming screening on a database of 359 compounds, including 147 compounds not previously examined by us. This database is used to categorize the reaction thermodynamics of all mixtures containing any four non-H elements among Al, B, C, Ca, K, Li, Mg, N, Na, Sc, Si, Ti, and V. Reactions are categorized according to the amount of H(2) that is released and the reaction's enthalpy. This approach identifies 74 distinct single step reactions having that a storage capacity >6 wt.% and zero temperature heats of reaction 15 ≤ΔU(0)≤ 75 kJ mol(-1) H(2). Many of these reactions, however, are likely to be problematic experimentally because of the role of refractory compounds, B(12)H(12)-containing compounds, or carbon. The single most promising reaction identified in this way involves LiNH(2)/LiH/KBH(4), storing 7.48 wt.% H(2) and having ΔU(0) = 43.6 kJ mol(-1) H(2). We also examined the complete range of reaction mixtures to identify multi-step reactions with useful properties; this yielded 23 multi-step reactions of potential interest.
KINETIC MODELS STUDY OF HYDRODESULPHURIZATION VACUUM DISTILLATE REACTION
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.
Shell model calculations of 109Sb in the sdgh shell
Dikmen, E.; Novoselsky, A.; Vallieres, M.
2001-12-01
The energy spectra of the antimony isotope 109Sb in the sdgh shell are calculated in the nuclear shell model approach by using the CD-Bonn nucleon-nucleon interaction. The modified Drexel University parallel shell model code (DUPSM) was used for the calculations with maximum Hamiltonian dimension of 762 253 of 5.14% sparsity. The energy levels are compared to the recent experimental results. The calculations were done on the Cyborg Parallel Cluster System at Drexel University.
[Calculation of parameters in forest evapotranspiration model].
Wang, Anzhi; Pei, Tiefan
2003-12-01
Forest evapotranspiration is an important component not only in water balance, but also in energy balance. It is a great demand for the development of forest hydrology and forest meteorology to simulate the forest evapotranspiration accurately, which is also a theoretical basis for the management and utilization of water resources and forest ecosystem. Taking the broadleaved Korean pine forest on Changbai Mountain as an example, this paper constructed a mechanism model for estimating forest evapotranspiration, based on the aerodynamic principle and energy balance equation. Using the data measured by the Routine Meteorological Measurement System and Open-Path Eddy Covariance Measurement System mounted on the tower in the broadleaved Korean pine forest, the parameters displacement height d, stability functions for momentum phi m, and stability functions for heat phi h were ascertained. The displacement height of the study site was equal to 17.8 m, near to the mean canopy height, and the functions of phi m and phi h changing with gradient Richarson number R i were constructed.
Calculation of A x for the Proton-Deuteron Breakup Reaction at 135 MeV
Eslami-Kalantari, M.; Mehmandoost-Khajeh-Dad, A. A.; Shafaei, M. A.; Amir-Ahmadi, H. R.; Biegun, A.; Gašparic, I.; Joulaeizadeh, L.; Kalantar-Nayestanaki, N.; Kistryn, St.; Kozela, A.; Mardanpour, H.; Messchendorp, J. G.; Moeini, H.; Ramazani-Moghaddam-Arani, A.; Shende, S. V.; Stephan, E.; Sworst, R.
2013-08-01
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.
Reaction-diffusion models of decontamination
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...... in the aqueous solution and then is oxidized by the decontaminant. The polymer is insoluble in water, and so builds up near the interface, where its presence can impede the transport of contaminant. In these circumstances, Dstl wish to have mathematical models that give an understanding of the process, and can...
Siddik, Tarik
2013-01-01
Fusion serves an inexhaustible energy for humankind. Although there have been significant research and development studies on the inertial and magnetic fusion reactor technology, Furthermore, there are not radioactive nuclear waste problems in the fusion reactors. In this study, (n, p) 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 27 Al(n,p) 27 Mg, 51 V(n,p) 51 Ti, 52 Cr(n,p) 52 V, 55 Mn(n,p) 55 Cr and 56 Fe(n,p) 56 Mn reactions have been carried out up to 30 MeV incident neutron energy. Statistical model calculations, based on the Hauser-Feshbach formalism, have been carried out using the TALYS-1.0 and were compared with available experimental data in the literature and with ENDF/B-VII, T=300k; JENDL-3.3, T=300k and JEFF3.1, T=300k evaluated libraries .
A Gibbs Energy Minimization Approach for Modeling of Chemical Reactions in a Basic Oxygen Furnace
Kruskopf, Ari; Visuri, Ville-Valtteri
2017-08-01
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.
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
Calculations of three-nucleon reactions with N3LO chiral forces: achievements and challenges
Witala, Henryk; Skibinski, Roman; Topolnicki, Kacper
2013-01-01
We discuss the application of the chiral N3LO forces to three-nucleon reactions and point to the challenges which will have to be addressed. Present approaches to solve three-nucleon Faddeev equations are based on a partial-wave decomposition. A rapid increase of the number of terms contributing to the chiral three-nucleon force when increasing the order of the chiral expansion from N2LO to N3LO forced us to develop a fast and effective method of automatized partial wave decomposition. At low energies of the incoming nucleon below about 20MeV, where only a limited number of partial waves is required, this method allowed us to perform calculations of reactions in the three-nucleon continuum using N3LO two- and three-nucleon forces. It turns out that inclusion of consistent chiral interactions, with relativistic 1/m corrections and short-range 2pi-contact term omitted in the N3LO three-nucleon force, does not explain the long standing low energy Ay-puzzle. We discuss problems arising when chiral forces are appl...
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+).
Towards many-body based nuclear reaction modelling
Hilaire, Stéphane; Goriely, Stéphane
2016-06-01
The increasing need for cross sections far from the valley of stability poses a challenge for nuclear reaction models. So far, predictions of cross sections have relied on more or less phenomenological approaches, depending on parameters adjusted to available experimental data or deduced from systematic expressions. While such predictions are expected to be reliable for nuclei not too far from the experimentally known regions, it is clearly preferable to use more fundamental approaches, based on sound physical principles, when dealing with very exotic nuclei. Thanks to the high computer power available today, all the ingredients required to model a nuclear reaction can now be (and have been) microscopically (or semi-microscopically) determined starting from the information provided by a nucleon-nucleon effective interaction. This concerns nuclear masses, optical model potential, nuclear level densities, photon strength functions, as well as fission barriers. All these nuclear model ingredients, traditionally given by phenomenological expressions, now have a microscopic counterpart implemented in the TALYS nuclear reaction code. We are thus now able to perform fully microscopic cross section calculations. The quality of these ingredients and the impact of using them instead of the usually adopted phenomenological parameters will be discussed. Perspectives for the coming years will be drawn on the improvements one can expect.
A model for reaction-assisted polymer dissolution in LIGA.
Larson, Richard S.
2004-05-01
A new chemically-oriented mathematical model for the development step of the LIGA process is presented. The key assumption is that the developer can react with the polymeric resist material in order to increase the solubility of the latter, thereby partially overcoming the need to reduce the polymer size. The ease with which this reaction takes place is assumed to be determined by the number of side chain scissions that occur during the x-ray exposure phase of the process. The dynamics of the dissolution process are simulated by solving the reaction-diffusion equations for this three-component, two-phase system, the three species being the unreacted and reacted polymers and the solvent. The mass fluxes are described by the multicomponent diffusion (Stefan-Maxwell) equations, and the chemical potentials are assumed to be given by the Flory-Huggins theory. Sample calculations are used to determine the dependence of the dissolution rate on key system parameters such as the reaction rate constant, polymer size, solid-phase diffusivity, and Flory-Huggins interaction parameters. A simple photochemistry model is used to relate the reaction rate constant and the polymer size to the absorbed x-ray dose. The resulting formula for the dissolution rate as a function of dose and temperature is ?t to an extensive experimental data base in order to evaluate a set of unknown global parameters. The results suggest that reaction-assisted dissolution is very important at low doses and low temperatures, the solubility of the unreacted polymer being too small for it to be dissolved at an appreciable rate. However, at high doses or at higher temperatures, the solubility is such that the reaction is no longer needed, and dissolution can take place via the conventional route. These results provide an explanation for the observed dependences of both the dissolution rate and its activation energy on the absorbed dose.
Dreij, Kristian; Chaudhry, Qasim Ali; Jernström, Bengt; Morgenstern, Ralf; Hanke, Michael
2011-01-01
A general description of effects of toxic compounds in mammalian cells is facing several problems. Firstly, most toxic compounds are hydrophobic and partition phenomena strongly influence their behaviour. Secondly, cells display considerable heterogeneity regarding the presence, activity and distribution of enzymes participating in the metabolism of foreign compounds i.e. bioactivation/biotransformation. Thirdly, cellular architecture varies greatly. Taken together, complexity at several levels has to be addressed to arrive at efficient in silico modelling based on physicochemical properties, metabolic preferences and cell characteristics. In order to understand the cellular behaviour of toxic foreign compounds we have developed a mathematical model that addresses these issues. In order to make the system numerically treatable, methods motivated by homogenization techniques have been applied. These tools reduce the complexity of mathematical models of cell dynamics considerably thus allowing to solve efficiently the partial differential equations in the model numerically on a personal computer. Compared to a compartment model with well-stirred compartments, our model affords a more realistic representation. Numerical results concerning metabolism and chemical solvolysis of a polycyclic aromatic hydrocarbon carcinogen show good agreement with results from measurements in V79 cell culture. The model can easily be extended and refined to include more reactants, and/or more complex reaction chains, enzyme distribution etc, and is therefore suitable for modelling cellular metabolism involving membrane partitioning also at higher levels of complexity.
Kristian Dreij
Full Text Available A general description of effects of toxic compounds in mammalian cells is facing several problems. Firstly, most toxic compounds are hydrophobic and partition phenomena strongly influence their behaviour. Secondly, cells display considerable heterogeneity regarding the presence, activity and distribution of enzymes participating in the metabolism of foreign compounds i.e. bioactivation/biotransformation. Thirdly, cellular architecture varies greatly. Taken together, complexity at several levels has to be addressed to arrive at efficient in silico modelling based on physicochemical properties, metabolic preferences and cell characteristics. In order to understand the cellular behaviour of toxic foreign compounds we have developed a mathematical model that addresses these issues. In order to make the system numerically treatable, methods motivated by homogenization techniques have been applied. These tools reduce the complexity of mathematical models of cell dynamics considerably thus allowing to solve efficiently the partial differential equations in the model numerically on a personal computer. Compared to a compartment model with well-stirred compartments, our model affords a more realistic representation. Numerical results concerning metabolism and chemical solvolysis of a polycyclic aromatic hydrocarbon carcinogen show good agreement with results from measurements in V79 cell culture. The model can easily be extended and refined to include more reactants, and/or more complex reaction chains, enzyme distribution etc, and is therefore suitable for modelling cellular metabolism involving membrane partitioning also at higher levels of complexity.
Reaction-diffusion-branching models of stock price fluctuations
Tang, Lei-Han; Tian, Guang-Shan
Several models of stock trading (Bak et al., Physica A 246 (1997) 430.) are analyzed in analogy with one-dimensional, two-species reaction-diffusion-branching processes. Using heuristic and scaling arguments, we show that the short-time market price variation is subdiffusive with a Hurst exponent H=1/4. Biased diffusion towards the market price and blind-eyed copying lead to crossovers to the empirically observed random-walk behavior ( H=1/2) at long times. The calculated crossover forms and diffusion constants are shown to agree well with simulation data.
Calculation of radiation reaction effect on orbital parameters in Kerr spacetime
Sago, Norichika
2015-01-01
We calculate the secular changes of the orbital parameters of a point particle orbiting a Kerr black hole, due to the gravitational radiation reaction. For this purpose, we use the post-Newtonian (PN) approximation in the first order black hole perturbation theory, with the expansion with respect to the orbital eccentricity. In this work, the calculation is done up to the fourth post-Newtonian (4PN) order and to the sixth order of the eccentricity, including the effect of the absorption of gravitational waves by the black hole. We confirm that, in the Kerr case, the effect of the absorption appears at the 2.5PN order beyond the leading order in the secular change of the particle's energy and may induce a superradiance, as known previously for circular orbits. In addition, we find that the superradiance may be suppressed when the orbital plane inclines with respect to the equatorial plane of the central black hole. We also investigate the accuracy of the 4PN formulae by comparing to numerical results. If we re...
Modeling stochasticity in biochemical reaction networks
Constantino, P. H.; Vlysidis, M.; Smadbeck, P.; Kaznessis, Y. N.
2016-03-01
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.
Systematic development of reduced reaction mechanisms for dynamic modeling
Frenklach, M.; Kailasanath, K.; Oran, E. S.
1986-01-01
A method for systematically developing a reduced chemical reaction mechanism for dynamic modeling of chemically reactive flows is presented. The method is based on the postulate that if a reduced reaction mechanism faithfully describes the time evolution of both thermal and chain reaction processes characteristic of a more complete mechanism, then the reduced mechanism will describe the chemical processes in a chemically reacting flow with approximately the same degree of accuracy. Here this postulate is tested by producing a series of mechanisms of reduced accuracy, which are derived from a full detailed mechanism for methane-oxygen combustion. These mechanisms were then tested in a series of reactive flow calculations in which a large-amplitude sinusoidal perturbation is applied to a system that is initially quiescent and whose temperature is high enough to start ignition processes. Comparison of the results for systems with and without convective flow show that this approach produces reduced mechanisms that are useful for calculations of explosions and detonations. Extensions and applicability to flames are discussed.
Voter Model Perturbations and Reaction Diffusion Equations
Cox, J Theodore; Perkins, Edwin
2011-01-01
We consider particle systems that are perturbations of the voter model and show that when space and time are rescaled the system converges to a solution of a reaction diffusion equation in dimensions $d \\ge 3$. Combining this result with properties of the PDE, some methods arising from a low density super-Brownian limit theorem, and a block construction, we give general, and often asymptotically sharp, conditions for the existence of non-trivial stationary distributions, and for extinction of one type. As applications, we describe the phase diagrams of three systems when the parameters are close to the voter model: (i) a stochastic spatial Lotka-Volterra model of Neuhauser and Pacala, (ii) a model of the evolution of cooperation of Ohtsuki, Hauert, Lieberman, and Nowak, and (iii) a continuous time version of the non-linear voter model of Molofsky, Durrett, Dushoff, Griffeath, and Levin. The first application confirms a conjecture of Cox and Perkins and the second confirms a conjecture of Ohtsuki et al in the ...
A methodology for constructing the calculation model of scientific spreadsheets
Vos, de, Ans; 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 not able to fully understand how the research results are calculated, and trace them back to the underlying spreadsheets. This paper proposes a methodology for semi-automatically deriving the calcu...
Modeling huge sound sources in a room acoustical calculation program
Christensen, Claus Lynge
1999-01-01
A room acoustical model capable of modeling point sources, line sources, and surface sources is presented. Line and surface sources are modeled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces of the room. Point sources are modeled using a hybrid calculation...... method combining this ray-tracing method with image source modeling. With these three source types it is possible to model huge and complex sound sources in industrial environments. Compared to a calculation with only point sources, the use of extended sound sources is shown to improve the agreement...
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.
Modeling Large sound sources in a room acoustical calculation program
Christensen, Claus Lynge
1999-01-01
A room acoustical model capable of modelling point, line and surface sources is presented. Line and surface sources are modelled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces in the room. Point sources are modelled using a hybrid calculation method combining...... this ray-tracing method with Image source modelling. With these three source types, it is possible to model large and complex sound sources in workrooms....
Modeling Large sound sources in a room acoustical calculation program
Christensen, Claus Lynge
1999-01-01
A room acoustical model capable of modelling point, line and surface sources is presented. Line and surface sources are modelled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces in the room. Point sources are modelled using a hybrid calculation method combining...... this ray-tracing method with Image source modelling. With these three source types, it is possible to model large and complex sound sources in workrooms....
Campbell, David L.; Watts, Raymond D.
1978-01-01
Program listing, instructions, and example problems are given for 12 programs for the interpretation of geophysical data, for use on Hewlett-Packard models 67 and 97 programmable hand-held calculators. These are (1) gravity anomaly over 2D prism with = 9 vertices--Talwani method; (2) magnetic anomaly (?T, ?V, or ?H) over 2D prism with = 8 vertices?Talwani method; (3) total-field magnetic anomaly profile over thick sheet/thin dike; (4) single dipping seismic refractor--interpretation and design; (5) = 4 dipping seismic refractors--interpretation; (6) = 4 dipping seismic refractors?design; (7) vertical electrical sounding over = 10 horizontal layers--Schlumberger or Wenner forward calculation; (8) vertical electric sounding: Dar Zarrouk calculations; (9) magnetotelluric planewave apparent conductivity and phase angle over = 9 horizontal layers--forward calculation; (10) petrophysics: a.c. electrical parameters; (11) petrophysics: elastic constants; (12) digital convolution with = 10-1ength filter.
Innovative Product Design Based on Customer Requirement Weight Calculation Model
Chen-Guang Guo; Yong-Xian Liu; Shou-Ming Hou; Wei Wang
2010-01-01
In the processes of product innovation and design, it is important for the designers to find and capture customer's focus through customer requirement weight calculation and ranking. Based on the fuzzy set theory and Euclidean space distance, this paper puts forward a method for customer requirement weight calculation called Euclidean space distances weighting ranking method. This method is used in the fuzzy analytic hierarchy process that satisfies the additive consistent fuzzy matrix. A model for the weight calculation steps is constructed;meanwhile, a product innovation design module on the basis of the customer requirement weight calculation model is developed. Finally, combined with the instance of titanium sponge production, the customer requirement weight calculation model is validated. By the innovation design module, the structure of the titanium sponge reactor has been improved and made innovative.
Modeling of Reaction Processes Controlled by Diffusion
Revelli, J
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 differe...
Experience at Los Alamos with use of the optical model for applied nuclear data calculations
Young, P.G.
1994-10-01
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, {sup 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.
Calculation of Al-Zn diagram from central atoms model
无
1999-01-01
A slightly modified central atoms model was proposed. The probabilities of various clusters with the central atoms and their nearest neighboring shells can be calculated neglecting the assumption of the param eter of energy in the central atoms model in proportion to the number of other atoms i (referred with the central atom). A parameter Pα is proposed in this model, which equals to reciprocal of activity coefficient of a component, therefore, the new model can be understood easily. By this model, the Al-Zn phase diagram and its thermodynamic properties were calculated, the results coincide with the experimental data.
New Calculations in Dirac Gaugino Models: Operators, Expansions, and Effects
Carpenter, Linda M
2015-01-01
In this work we calculate important one loop SUSY-breaking parameters in models with Dirac gauginos, which are implied by the existence of heavy messenger fields. We find that these SUSY-breaking effects are all related by a small number of parameters, thus the general theory is tightly predictive. In order to make the most accurate analyses of one loop effects, we introduce calculations using an expansion in SUSY breaking messenger mass, rather than relying on postulating the forms of effective operators. We use this expansion to calculate one loop contributions to gaugino masses, non-holomorphic SM adjoint masses, new A-like and B-like terms, and linear terms. We also test the Higgs potential in such models, and calculate one loop contributions to the Higgs mass in certain limits of R-symmetric models, finding a very large contribution in many regions of the $\\mu$-less MSSM, where Higgs fields couple to standard model adjoint fields.
Modeling and Calculator Tools for State and Local Transportation Resources
Air quality models, calculators, guidance and strategies are offered for estimating and projecting vehicle air pollution, including ozone or smog-forming pollutants, particulate matter and other emissions that pose public health and air quality concerns.
Modelling Large sound sources in a room acoustical calculation program
Christensen, Claus Lynge
1999-01-01
A room acoustical model capable of modelling point, line and surface sources is presented. Line and surfacesources are modelled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces in the room.Point sources are modelled using a hybrid calculation method combining...... this ray-tracing method with Image sourcemodelling. With these three source types, it is possible to model large and complex sound sources in workrooms....
Modelling Large sound sources in a room acoustical calculation program
Christensen, Claus Lynge
1999-01-01
A room acoustical model capable of modelling point, line and surface sources is presented. Line and surfacesources are modelled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces in the room.Point sources are modelled using a hybrid calculation method combining...... this ray-tracing method with Image sourcemodelling. With these three source types, it is possible to model large and complex sound sources in workrooms....
COMPARISON BETWEEN MODELS FOR CALCULATION OF INDUSTRIAL HOT ROLLING LOADS
Antonio Augusto Gorni; Marcos Roberto Soares da Silva
2012-01-01
An evaluation is made about the precision of hot strip rolling mill loads at the F1 stand calculated according to the theoretical models of Orowan, Sims, Alexander-Ford, Orowan-Pascoe, Ekelund and Tselikov in comparison to real values got for carbon-manganese steels. In the deterministic approach, without any fit of the calculated values to real data, Orowan, Sims and Alexander-Models show best levels of precision, as expected from the information got in the literature. However, i...
Calculation of Thermodynamic Parameters for Freundlich and Temkin Isotherm Models
ZHANGZENGQIANG; ZHANGYIPING; 等
1999-01-01
Derivation of the Freundlich and Temkin isotherm models from the kinetic adsorption/desorption equations was carried out to calculate their thermodynamic equilibrium constants.The calculation formulase of three thermodynamic parameters,the standard molar Gibbs free energy change,the standard molar enthalpy change and the standard molar entropy change,of isothermal adsorption processes for Freundlich and Temkin isotherm models were deduced according to the relationship between the thermodynamic equilibrium constants and the temperature.
Effective UV radiation from model calculations and measurements
Feister, Uwe; Grewe, Rolf
1994-01-01
Model calculations have been made to simulate the effect of atmospheric ozone and geographical as well as meteorological parameters on solar UV radiation reaching the ground. Total ozone values as measured by Dobson spectrophotometer and Brewer spectrometer as well as turbidity were used as input to the model calculation. The performance of the model was tested by spectroradiometric measurements of solar global UV radiation at Potsdam. There are small differences that can be explained by the uncertainty of the measurements, by the uncertainty of input data to the model and by the uncertainty of the radiative transfer algorithms of the model itself. Some effects of solar radiation to the biosphere and to air chemistry are discussed. Model calculations and spectroradiometric measurements can be used to study variations of the effective radiation in space in space time. The comparability of action spectra and their uncertainties are also addressed.
COMPARISON BETWEEN MODELS FOR CALCULATION OF INDUSTRIAL HOT ROLLING LOADS
Antonio Augusto Gorni
2012-09-01
Full Text Available An evaluation is made about the precision of hot strip rolling mill loads at the F1 stand calculated according to the theoretical models of Orowan, Sims, Alexander-Ford, Orowan-Pascoe, Ekelund and Tselikov in comparison to real values got for carbon-manganese steels. In the deterministic approach, without any fit of the calculated values to real data, Orowan, Sims and Alexander-Models show best levels of precision, as expected from the information got in the literature. However, in the semi-empirical approach, after a linear fit between calculated values and real data, Tselikov and Ekelund models show better adequacy to the industrial data, a fact that can be attributed to more significant errors occurring in the sub-models of temperature, tribology and hot strength than in the rolling load models. For its turn, neural network models show the best levels of precision which make very attractive the adoption of this approach.
Skorpa, Ragnhild; Simon, Jean-Marc; Bedeaux, Dick; Kjelstrup, Signe
2014-09-28
We show how we can find the enthalpy of a chemical reaction under non-ideal conditions using the Small System Method to sample molecular dynamics simulation data for fluctuating variables. This method, created with Hill's thermodynamic analysis, is used to find properties in the thermodynamic limit, such as thermodynamic correction factors, partial enthalpies, volumes, heat capacities and compressibility. The values in the thermodynamic limit at (T,V, μj) are then easily transformed into other ensembles, (T,V,Nj) and (T,P,Nj), where the last ensemble gives the partial molar properties which are of interest to chemists. The dissociation of hydrogen from molecules to atoms was used as a convenient model system. Molecular dynamics simulations were performed with three densities; ρ = 0.0052 g cm(-3) (gas), ρ = 0.0191 g cm(-3) (compressed gas) and ρ = 0.0695 g cm(-3) (liquid), and temperatures in the range; T = 3640-20,800 K. The enthalpy of reaction was observed to follow a quadratic trend as a function of temperature for all densities. The enthalpy of reaction was observed to only have a small pressure dependence. With a reference point close to an ideal state (T = 3640 K and ρ = 0.0052 g cm(-3)), we were able to calculate the thermodynamic equilibrium constant, and thus the deviation from ideal conditions for the lowest density. We found the thermodynamic equilibrium constant to increase with increasing temperature, and to have a negligible pressure dependence. Taking the enthalpy variation into account in the calculation of the thermodynamic equilibrium constant, we found the ratio of activity coefficients to be in the order of 0.7-1.0 for the lowest density, indicating repulsive forces between H and H2. This study shows that the compressed gas- and liquid density values at higher temperatures are far from those calculated under ideal conditions. It is important to have a method that can give access to partial molar properties, independent of the ideality of
Neutron-induced reactions on AlF{sub 3} studied using the optical model
Ma, Chun-Wang, E-mail: machunwang@126.com [Institute of Particle and Nuclear Physics, Henan Normal University, Xinxiang 453007 (China); Lv, Cui-Juan [Institute of Particle and Nuclear Physics, Henan Normal University, Xinxiang 453007 (China); Zhang, Guo-Qiang; Wang, Hong-Wei [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Zuo, Jia-Xu [Department of Nuclear and Radiation Safety Research, Nuclear and Radiation Safety Center (MEP), Beijing 100082 (China)
2015-08-01
Neutron-induced reactions on {sup 27}Al and {sup 19}F nuclei are investigated using the optical model implemented in the TALYS 1.4 toolkit. Incident neutron energies in a wide range from 0.1 keV to 30 MeV are calculated. The cross sections for the main channels (n, np), (n, p), (n, α), (n, 2n), and (n, γ) and the total reaction cross section (n, tot) of the reactions are obtained. When the default parameters in TALYS 1.4 are adopted, the calculated results agree with the measured results. Based on the calculated results for the n + {sup 27}Al and n + {sup 19}F reactions, the results of the n + {sup 27}Al{sup 19}F reactions are predicted. These results are useful both for the design of thorium-based molten salt reactors and for neutron activation analysis techniques.
Model for reaction kinetics in pyrolysis of wood
Ahuja, P.; Singh, P.C.; Upadhyay, S.N.; Kumar, S. [Banaras Hindu Univ., Varanasi (India)
1996-12-31
A reaction model for the pyrolysis of small and large particles of wood Is developed. The chemical reactions that take place when biomass is pyrolyzed are the devolatilization reactions (primary) and due to the vapour-solid interactions (secondary). In the case of small particles, when the volatiles are immediately removed by the purge gas, only primary reactions occur and the reaction model is described by weight loss and char forming reactions. The of heterogeneous secondary reactions occur in the case of large particles due to the interaction between the volatiles and the hot nascent primary char. A chain reaction mechanism of secondary char formation is proposed. The model takes both the volatiles retention time and cracking and repolymerization reactions of the vapours with the decomposing solid as well as autocatalysis into consideration. 7 refs., 3 figs., 2 tabs.
Model for reaction kinetics in pyrolysis of wood
Ahuja, P.; Singh, P.C.; Upadhyay, S.N.; Kuma, S. [Banaras Hindu Univ., Varanasi (India)
1996-12-31
A reaction model for the pyrolysis of small and large particles of wood is developed. The chemical reactions that take place when biomass is pyrolyzed are the devolatilization reactions (primary) and due to the vapour-solid interactions (secondary). In the case of small particles, when the volatiles are immediately removed by the purge gas, only primary reactions occur and the reaction model is described by weight loss and char forming reactions. The heterogeneous secondary reactions occur in the case of large particles due to the interaction between the volatiles and the hot nascent primary char. A chain reaction mechanism of secondary char formation is proposed. The model takes both the volatiles retention time and cracking and repolymerization reactions of the vapours with the decomposing solid as well as autocatalysis into consideration. 6 refs., 3 figs., 2 tabs.
Chemically reacting supersonic flow calculation using an assumed PDF model
Farshchi, M.
1990-01-01
This work is motivated by the need to develop accurate models for chemically reacting compressible turbulent flow fields that are present in a typical supersonic combustion ramjet (SCRAMJET) engine. In this paper the development of a new assumed probability density function (PDF) reaction model for supersonic turbulent diffusion flames and its implementation into an efficient Navier-Stokes solver are discussed. The application of this model to a supersonic hydrogen-air flame will be considered.
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.
Study on neural network model for calculating subsidence factor
GUO Wen-bing; ZHANG Jie
2007-01-01
The major factors influencing subsidence factor were comprehensively analyzed. Then the artificial neural network model for calculating subsidence factor was set up with the theory of artificial neural network (ANN). A large amount of data from observation stations in China was collected and used as learning and training samples to train and test the artificial neural network model. The calculated results of the ANN model and the observed values were compared and analyzed in this paper. The results demonstrate that many factors can be considered in this model and the result is more precise and closer to observed values to calculate the subsidence factor by the ANN model. It can satisfy the need of engineering.
Farberow, Carrie A.; Dumesic, James A.; Mavrikakis, Manos
2014-10-03
Reaction pathways are explored for low temperature (e.g., 400 K) reduction of nitric oxide by hydrogen on Pt(111). First-principles electronic structure calculations based on periodic, self-consistent density functional theory(DFT-GGA, PW91) are employed to obtain thermodynamic and kinetic parameters for proposed reaction schemes on Pt(111). The surface of Pt(111) during NO reduction by H₂ at low temperatures is predicted to operate at a high NO coverage, and this environment is explicitly taken into account in the DFT calculations. Maximum rate analyses are performed to assess the most likely reaction mechanisms leading to formation of N₂O, the major product observed experimentally at low temperatures. The results of these analyses suggest that the reaction most likely proceeds via the addition of at least two H atoms to adsorbed NO, followed by cleavage of the N-O bond.
A MODEL OF FUZZY CALCULATION OF THE CONSTUCTION COST
邵良杉; 叶景楼; 李东
1998-01-01
An overview of the delelopment of approaches to construction cost and price forcasting since the 1950's is given. First, second and third generation models can be identified, but they all have shortcomings. This paper puts forward a new model, fuzzy calculation model, based on lots of data of the finished projects. Through actual application, it is proved that the model is accurate and quick in calcalation of construction.
Modeling of overhead transmission lines for lightning overvoltage calculations
Martinez-Velasco, J.A.; Castro-Aranda, F.
2010-10-15
This article discussed the modelling of overhead transmission lines for lightning overvoltage calculations. Such a model must include those parts of the line that get involved when a lightning return stroke hits a wire or a tower and that have some influence on the voltage developed across insulator strings. Modelling guidelines differ depending on whether the goal is to estimate overvoltages or to determine arrester energy stresses. Modelling guidelines were summarized for each component, including shield wires and phase conductors; transmission line towers; insulators; phase voltages at the instant lightning hits the line; surge arresters; and the lightning stroke. The applied Monte Carlo procedure was summarized. For line span models, a constant-parameter model generally suffices when the goal is to calculate overvoltages across insulators or to obtain the flashover rate, but a frequency-dependent parameter model is necessary to estimate the energy discharged by arresters. The model selected for representing towers can have some influence on both flashover rates and arrester energy stresses. The representation of footing impedances is critical for calculating overvoltages and arrester energy stresses, but different modelling techniques produce significantly different results. The models are limited in that the corona effect is not included in the line models, the voltages induced by the electric and magnetic fields of lightning channels to shield wires and phase conductors are neglected, and the footing models are too simple, but they are nonetheless realistic approaches for simulating lightning effects. 2 tabs., 9 figs.
Three-Body Model Analysis of Subbarrier alpha Transfer Reaction
Fukui, Tokuro; Yahiro, Masanobu
2011-01-01
Subbarrier alpha transfer reaction 13C(6Li,d)17O(6.356 MeV, 1/2+) at 3.6 MeV is analyzed with a alpha + d + 13C three-body model, and the asymptotic normalization coefficient (ANC) for alpha + 13C --> 17O(6.356 MeV, 1/2+), which essentially determines the reaction rate of 13C(alpha,n)16O, is extracted. Breakup effects of 6Li in the initial channel and those of 17O in the final channel are investigated with the continuum-discretized coupled-channels method (CDCC). The former is found to have a large back-coupling to the elastic channel, while the latter turns out significantly small. The transfer cross section calculated with Born approximation to the transition operator, including breakup states of 6Li, gives (C_{alpha 13C}{17O*})^2 =1.03 \\pm 0.29 fm^{-1}. This result is consistent with the value obtained by the previous DWBA calculation.
Minomo, Kosho
2016-01-01
We analyze the $\\alpha$-$^{12}$C inelastic scattering to the $0^+_2$ state of $^{12}$C, the Hoyle state, in a fully microscopic framework. With no free adjustable parameter, the inelastic cross sections at forward angles are well reproduced by the microscopic reaction calculation using the transition density of $^{12}$C obtained by the resonating group method and the nucleon-nucleon $g$ matrix interaction developed by the Melbourne group. It is thus shown that the monopole transition strength obtained by the structural calculation is consistent with that extracted from the reaction observable, suggesting no missing monopole strength of the Hoyle state.
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 .
batman: BAsic Transit Model cAlculatioN in Python
Kreidberg, Laura
2015-01-01
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.
Red Giant Oscillations: Stellar Models and Mode Frequency Calculations
Jendreieck, A.; Weiss, A.; Aguirre, Victor Silva
2012-01-01
We present preliminary results on modelling KIC 7693833, the so far most metal-poor red-giant star observed by {\\it Kepler}. From time series spanning several months, global oscillation parameters and individual frequencies were obtained and compared to theoretical calculations. Evolution models ......_\\odot$ in radius and of about 2.5 Gyr in age....
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.
Calculating osmotic pressure according to nonelectrolyte Wilson nonrandom factor model.
Li, Hui; Zhan, Tingting; Zhan, Xiancheng; Wang, Xiaolan; Tan, Xiaoying; Guo, Yiping; Li, Chengrong
2014-08-01
Abstract The osmotic pressure of NaCl solutions was determined by the air humidity in equilibrium (AHE) method. The relationship between the osmotic pressure and the concentration was explored theoretically, and the osmotic pressure was calculated according to the nonelectrolyte Wilson nonrandom factor (N-Wilson-NRF) model from the concentration. The results indicate that the calculated osmotic pressure is comparable to the measured one.
Adherence of Model Molecules to Silica Surfaces: First Principle Calculations
Nuñez, Matías; Prado, Miguel Oscar
The adherence of "model molecules" methylene blue and eosine Y ("positive" and "negatively" charged respectively) to crystal SiO2 surfaces is studied from first principle calculations at the DFT level. Adsorption energies are calculated which follow the experimental threads obtained elsewhere (Rivera et al., 2013). We study the quantum nature of the electronic charge transfer between the surface and the molecules, showing the localized and delocalized patterns associated to the repulsive and attractive case respectively.
Calculation of extreme wind atlases using mesoscale modeling. Final report
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 explained in Section 2. The focus has been put on developing a number of new methodologies through numerical modeling and statistical modeling....
Qi, Feng; Tavakol, Vahid; Ocket, Ilja; Xu, Peng; Schreurs, Dominique; Wang, Jinkuan; Nauwelaers, Bart
2010-01-01
Active millimeter wave imaging systems have become a promising candidate for indoor security applications and industrial inspection. However, there is a lack of simulation tools at the system level. We introduce and evaluate two modeling approaches that are applied to active millimeter wave imaging systems. The first approach originates in Fourier optics and concerns the calculation in the spatial frequency domain. The second approach is based on wave propagation and corresponds to calculation in the spatial domain. We compare the two approaches in the case of both rough and smooth objects and point out that the spatial frequency domain calculation may suffer from a large error in amplitude of 50% in the case of rough objects. The comparison demonstrates that the concepts of point-spread function and f-number should be applied with careful consideration in coherent millimeter wave imaging systems. In the case of indoor applications, the near-field effect should be considered, and this is included in the spatial domain calculation.
Precipitates/Salts Model Calculations for Various Drift Temperature Environments
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).
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...
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.
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.
A Calculation Model for Corrosion Cracking in RC Structures
Xu Gang; Wei Jun; Zhang Keqiang; Zhou Xiwu
2007-01-01
A novel calculation model is proposed aiming at the problem of concrete cover cracking induced by reinforcement corrosion. In this article, the relationship between the corrosion depth of the bar and the thickness of the rust layer is established. By deducing the radial displacement expression of concrete, the formula for corrosion depth and corrosion pressure before cracking is proposed. The crack depth of cover in accordance with the maximum corrosion pressure is deduced; furthermore, the corrosion depth and corrosion pressure at the cracking time are obtained. Finally, the theoretical model is validated by several experiments, and the calculated values agree well with the experiment results.
Recent Advances in Shell Evolution with Shell-Model Calculations
Utsuno, Yutaka; Tsunoda, Yusuke; Shimizu, Noritaka; Honma, Michio; Togashi, Tomoaki; Mizusaki, Takahiro
2014-01-01
Shell evolution in exotic nuclei is investigated with large-scale shell-model calculations. After presenting that the central and tensor forces produce distinctive ways of shell evolution, we show several recent results: (i) evolution of single-particle-like levels in antimony and cupper isotopes, (ii) shape coexistence in nickel isotopes understood in terms of configuration-dependent shell structure, and (iii) prediction of the evolution of the recently established $N=34$ magic number towards smaller proton numbers. In any case, large-scale shell-model calculations play indispensable roles in describing the interplay between single-particle character and correlation.
McKemmish, Laura K; Tennyson, Jonathan
2016-01-01
Accurate knowledge of the rovibronic near-infrared and visible spectra of vanadium monoxide (VO) is very important for studies of cool stellar and hot planetary atmospheres. Here, the required ab initio dipole moment and spin-orbit coupling curves for VO are produced. This data forms the basis of a new VO line list considering 13 different electronic states and containing over 277 million transitions. Open shell transition, metal diatomics are challenging species to model through ab initio quantum mechanics due to the large number of low-lying electronic states, significant spin-orbit coupling and strong static and dynamic electron correlation. Multi-reference configuration interaction methodologies using orbitals from a complete active space self-consistent-field (CASSCF) calculation are the standard technique for these systems. We use different state-specific or minimal-state CASSCF orbitals for each electronic state to maximise the calculation accuracy. The off-diagonal dipole moment controls the intensity...
Polymerization as a Model Chain Reaction
Morton, Maurice
1973-01-01
Describes the features of the free radical, anionic, and cationic mechanisms of chain addition polymerization. Indicates that the nature of chain reactions can be best taught through the study of macromolecules. (CC)
Reaction Wheel Disturbance Model Extraction Software Project
National Aeronautics and Space Administration — Reaction wheel mechanical noise is one of the largest sources of disturbance forcing on space-based observatories. Such noise arises from mass imbalance, bearing...
Reaction Wheel Disturbance Model Extraction Software Project
National Aeronautics and Space Administration — Reaction wheel disturbances are some of the largest sources of noise on sensitive telescopes. Such wheel-induced mechanical noises are not well characterized....
Sekizawa, Kazuyuki
2016-01-01
Background: Multinucleon transfer (MNT) and quasifission (QF) processes are dominant processes in low-energy collisions of two heavy nuclei. They are expected to be useful to produce neutron-rich unstable nuclei. Nuclear dynamics leading to these processes depends sensitively on nuclear properties such as deformation and shell structure. Purpose: We elucidate reaction mechanisms of MNT and QF processes involving heavy deformed nuclei, making detailed comparisons between microscopic TDHF calculations and measurements for $^{64}$Ni+$^{238}$U reaction. Methods: Three-dimensional Skyrme-TDHF calculations are performed. Particle-number projection method is used to evaluate MNT cross sections from the TDHF wave function after collision. Results: Fragment masses, total kinetic energy (TKE), scattering angle, contact time, and MNT cross sections are investigated for $^{64}$Ni+$^{238}$U reaction. They show reasonable agreements with measurements. At small impact parameters, collision dynamics depends sensitively on th...
Variational RRKM calculation of thermal rate constant for C–H bond fission reaction of nitro methane
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.
Modelling Chemical Reasoning to Predict and Invent Reactions.
Segler, Marwin H S; Waller, Mark P
2016-11-11
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.
Wu, Qianqian; Tian, Tianhai
2016-08-24
To deal with the growing scale of molecular systems, sophisticated modelling techniques have been designed in recent years to reduce the complexity of mathematical models. Among them, a widely used approach is delayed reaction for simplifying multistep reactions. However, recent research results suggest that a delayed reaction with constant time delay is unable to describe multistep reactions accurately. To address this issue, we propose a novel approach using state-dependent time delay to approximate multistep reactions. We first use stochastic simulations to calculate time delay arising from multistep reactions exactly. Then we design algorithms to calculate time delay based on system dynamics precisely. To demonstrate the power of proposed method, two processes of mRNA degradation are used to investigate the function of time delay in determining system dynamics. In addition, a multistep pathway of metabolic synthesis is used to explore the potential of the proposed method to simplify multistep reactions with nonlinear reaction rates. Simulation results suggest that the state-dependent time delay is a promising and accurate approach to reduce model complexity and decrease the number of unknown parameters in the models.
Detailed reduction of reaction mechanisms for flame modeling
Wang, Hai; Frenklach, Michael
1991-01-01
A method for reduction of detailed chemical reaction mechanisms, introduced earlier for ignition system, was extended to laminar premixed flames. The reduction is based on testing the reaction and reaction-enthalpy rates of the 'full' reaction mechanism using a zero-dimensional model with the flame temperature profile as a constraint. The technique is demonstrated with numerical tests performed on the mechanism of methane combustion.
Including lateral interactions into microkinetic models of catalytic reactions
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....
Calculations of (n,2n reaction cross sections for 74,76,78,80,82Se up to 20 MeV
Şahan Halide
2016-01-01
Full Text Available In the present work, the excitation functions of (n,2n reactions for five isotopes of selenium (74,76,78,80,82Se are calculated using ALICE/ASH, EMPIRE-3.2.2, PCROSS, and TALYS 1.6 computer codes based on statistical model up to 20 MeV. The theoretical calculations provide information of the (n,2n excitation functions with the increasing target neutron number of selenium element. The calculated cross-sections were compared with experimental data from EXFOR and also with the crosssections estimated with semi empirical formula developed by Tet et al. (2008 [18]. Results show a reasonably good agreement between the calculations and the experimental data from literature.
Comparison of Calculation Models for Bucket Foundation in Sand
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...... and their results are compared to the finite element model in Plaxis 3D in this article....
Comparison of the performance of net radiation calculation models
Kjærsgaard, Jeppe Hvelplund; Cuenca, R H; Martinez-Cob, A
2009-01-01
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...... meteorological input data is limited. Model predictions were found to have a higher bias and scatter when using summed calculated hourly time steps compared to using daily input data.......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...
New calculations in Dirac gaugino models: operators, expansions, and effects
Carpenter, Linda M.; Goodman, Jessica
2015-07-01
In this work we calculate important one loop SUSY-breaking parameters in models with Dirac gauginos, which are implied by the existence of heavy messenger fields. We find that these SUSY-breaking effects are all related by a small number of parameters, thus the general theory is tightly predictive. In order to make the most accurate analyses of one loop effects, we introduce calculations using an expansion in SUSY breaking messenger mass, rather than relying on postulating the forms of effective operators. We use this expansion to calculate one loop contributions to gaugino masses, non-holomorphic SM adjoint masses, new A-like and B-like terms, and linear terms. We also test the Higgs potential in such models, and calculate one loop contributions to the Higgs mass in certain limits of R-symmetric models, finding a very large contribution in many regions of the [InlineMediaObject not available: see fulltext.], where Higgs fields couple to standard model adjoint fields.
Ab initio calculations and modelling of atomic cluster structure
Solov'yov, Ilia; Lyalin, Andrey G.; Greiner, Walter
2004-01-01
framework for modelling the fusion process of noble gas clusters is presented. We report the striking correspondence of the peaks in the experimentally measured abundance mass spectra with the peaks in the size-dependence of the second derivative of the binding energy per atom calculated for the chain...... of the noble gas clusters up to 150 atoms....
Theoretical Calculations and Analysis for n+59Co Reaction up to 20 MeV
2008-01-01
<正>All cross-sections of neutron-induced reactions, angular distributions, double differential cross sections, and energy spectra for neutron, proton, deuteron, triton, helium and alpha-particle emissions are
Ulmer, W
2010-01-01
We have developed a model for proton depth dose and lateral distributions based on Monte Carlo calculations (GEANT4) and an integration procedure of the Bethe-Bloch equation (BBE). The model accounts for the transport of primary and secondary protons, the creation of recoil protons and heavy recoil nuclei as well as lateral scattering of these contributions. The buildup, which is experimentally observed in higher energy depth dose curves, is modeled by inclusion of two different origins: 1. Secondary reaction protons with a contribution of ca. 65 % of the buildup (for monoenergetic protons). 2. Landau tails as well as Gaussian type of fluctuations for range straggling effects. All parameters of the model for initially monoenergetic proton beams have been obtained from Monte Carlo calculations or checked by them. Furthermore, there are a few parameters, which can be obtained by fitting the model to measured depth dose curves in order to describe individual characteristics of the beamline - the most important b...
The role of hand calculations in ground water flow modeling.
Haitjema, Henk
2006-01-01
Most ground water modeling courses focus on the use of computer models and pay little or no attention to traditional analytic solutions to ground water flow problems. This shift in education seems logical. Why waste time to learn about the method of images, or why study analytic solutions to one-dimensional or radial flow problems? Computer models solve much more realistic problems and offer sophisticated graphical output, such as contour plots of potentiometric levels and ground water path lines. However, analytic solutions to elementary ground water flow problems do have something to offer over computer models: insight. For instance, an analytic one-dimensional or radial flow solution, in terms of a mathematical expression, may reveal which parameters affect the success of calibrating a computer model and what to expect when changing parameter values. Similarly, solutions for periodic forcing of one-dimensional or radial flow systems have resulted in a simple decision criterion to assess whether or not transient flow modeling is needed. Basic water balance calculations may offer a useful check on computer-generated capture zones for wellhead protection or aquifer remediation. An easily calculated "characteristic leakage length" provides critical insight into surface water and ground water interactions and flow in multi-aquifer systems. The list goes on. Familiarity with elementary analytic solutions and the capability of performing some simple hand calculations can promote appropriate (computer) modeling techniques, avoids unnecessary complexity, improves reliability, and is likely to save time and money. Training in basic hand calculations should be an important part of the curriculum of ground water modeling courses.
PhreeqcRM: A reaction module for transport simulators based on the geochemical model PHREEQC
Parkhurst, David L.; Wissmeier, Laurin
2015-09-01
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.
Katsuma, M
2015-01-01
The radiative capture cross sections of $^{12}$C($\\alpha$,$\\gamma$)$^{16}$O and derived reaction rates are calculated from the direct capture potential model. The resulting $S$-factor at low energies is found to be dominated by $E$2 transition to the $^{16}$O ground state. The $E$1 and $E$2 $S$-factors at $E_{c.m.}=0.3$ MeV are $S_{E1}\\approx3$ keV~b and $S_{E2}=150^{+41}_{-17}$ keV~b, respectively. The sum of the cascade transition through the excited state of $^{16}$O is $S_{\\rm casc}= 18\\pm4.5$ keV~b. The derived reaction rates at low temperatures seem to be concordant with those from the previous evaluation. For astrophysical applications, our reaction rates below $T_9=3$ are provided in an analytic expression.
Microscopic Shell Model Calculations for the Fluorine Isotopes
Barrett, Bruce R.; Dikmen, Erdal; Maris, Pieter; Vary, James P.; Shirokov, Andrey M.
2015-10-01
Using a formalism based on the No Core Shell Model (NCSM), we have determined miscroscopically the core and single-particle energies and the effective two-body interactions that are the input to standard shell model (SSM) calculations. The basic idea is to perform a succession of a Okubo-Lee-Suzuki (OLS) transformation, a NCSM calculation, and a second OLS transformation to a further reduced space, such as the sd-shell, which allows the separation of the many-body matrix elements into an ``inert'' core part plus a few valence-nucleons calculation. In the present investigation we use this technique to calculate the properties of the nuclides in the Fluorine isotopic chain, using the JISP16 nucleon-nucleon interaction. The obtained SSM input, along with the results of the SSM calculations for the Fluorine isotopes, will be presented. This work supported in part by TUBITAK-BIDEB, the US DOE, the US NSF, NERSC, and the Russian Ministry of Education and Science.
$K^{+}$ momentum spectrum from $(K^{-},K^{+})$ reactions in intranuclear cascade model
Nara, Y; Harada, T; Engel, A
1996-01-01
In a framework of intranuclear cascade (INC) type calculation, we study a momentum spectrum in reactions \\KK at a beam momentum of 1.65 GeV/c. INC model calculations are compared with the relativistic impulse approximation (RIA) calculations to perform the detailed study of the reaction mechanism. We find that the INC model can reproduce the experimental data on various targets. Especially, in the low-momentum region, the forward-angle cross sections of the $(K^-,K^+)$ reaction on from light to heavy targets are consistently explained with the two-step strangeness exchange and production processes with various intermediate mesons, and $\\phi$, $a_0$ and $f_0$ productions and their decay into $K^+K^-$. In the two-step processes, inclusion of meson and hyperon resonances is found to be essential.
Shell-model calculations of nuclei around mass 130
Teruya, E.; Yoshinaga, N.; Higashiyama, K.; Odahara, A.
2015-09-01
Shell-model calculations are performed for even-even, odd-mass, and doubly-odd nuclei of Sn, Sb, Te, I, Xe, Cs, and Ba isotopes around mass 130 using the single-particle space made up of valence nucleons occupying the 0 g7 /2 ,1 d5 /2 ,2 s1 /2 ,0 h11 /2 , and 1 d3 /2 orbitals. The calculated energies and electromagnetic transitions are compared with the experimental data. In addition, several typical isomers in this region are investigated.
Particle-rotor-model calculations in 125I
Hariprakash Sharma; B Sethi; P Banerjee; Ranjana Goswami; R K Bhandari; Jahan Singh
2001-07-01
Recent experimental data on 125I has revealed several interesting structural features. These include the observation of a three quasiparticle band, prolate and oblate deformed bands, signature inversion in the yrast positive-parity band and identiﬁcation of the unfavoured ℎ11/2 band showing very large signature splitting. In the present work, particle-rotor-model calculations have been performed for the ℎ11/2 band, using an axially symmetric deformed Nilsson potential. The calculations reproduce the experimental results well and predict a moderate prolate quadrupole deformation of about 0.2 for the band.
Carbon footprint calculation model for the Mexican food equivalent system
Salvador Ruiz Cerrillo
2017-06-01
Full Text Available Introduction: the impact environment trough the anthropogenic action has been contributed to the fast production of greenhouse gases effect (GHG, a way to estimate the quantity of these substances is the carbon footprint (CF, nowadays it does not exist enough models for the calculation of food carbon footprint. Objective: the aim of this study was to design a calculation model for the measurement of the carbon footprint on the Mexican food equivalent system. Methods: it was about a retrospective study, a bibliographic review was made with original and review articles in different specialized researchers, there were included publications in English and Spanish, also published from 2000 to 2016. Results: a reference table was proposed for the food carbon footprint calculation on the Mexican food equivalent system trough the carbon intensity indicator, which is determined by the grams of emissions equivalents of carbon dioxide (CO2 in relation with the energetic contribution of each food equivalent. Conclusion: in a conclusion manner, estimating food carbon footprint is still a challenge, mean while the calculation models proposal is important to estimate the production of GHG trough a more sustainable food system.
Tamiya, K.; Tamagaki, R.
1981-09-01
Based on the viewpoint that a typical π0 condensation is realized with the [ALS] (Alternating-Layer-Spin) structure of nucleon system, a framework to calculate the energy of neutron matter under such a new phase is presented in the reaction matrix theory. This enables us to treat both effects on equal footing; the long-range effect dominated by the OPEP tensor component with the enhancement due to the mixing of Δ(1236MeV) and the sort-range effect much influenced by repulsive core and spin-orbit force. Starting with the [ALS] model wave function constructed on the Bloch basis which assures to take the limit of no localization, we have the expressions for energy quantities expressed by the partial-wave contributions. This scheme provides a way to understand the mechanism of energy gain in the new phase, by making use of the notions of the ordinary unclear matter theory such as the potential picture and the partial waves. Some numerical examples are shown.
Dorofeeva, Olga V; Ryzhova, Oxana N
2014-05-15
Accurate gas-phase enthalpies of formation (ΔfH298°) of 20 common α-amino acids, seven uncommon amino acids, and three small peptides were calculated by combining G4 theory calculations with an isodesmic reaction approach. The internal consistency over a set of ΔfH298°(g) values was achieved by sequential adjustment of their values through the isodesmic reactions. Four amino acids, alanine, β-alanine, sarcosine, and glycine, with reliable internally self-consistent experimental data, were chosen as the key reference compounds. These amino acids together with about 100 compounds with reliable experimental data (their accuracy was supported by G4 calculations) were used to estimate the enthalpies of formation of remaining amino acids. All of the amino acids with the previously established enthalpies of formation were later used as the reference species in the isodesmic reactions for the other amino acids. A systematic comparison was made of 14 experimentally determined enthalpies of formation with the results of calculations. The experimental enthalpies of formation for 10 amino acids were reproduced with good accuracy, but the experimental and calculated values for 4 compounds differed by 11–21 kJ/mol. For these species, the theoretical ΔfH298°(g) values were suggested as more reliable than the experimental values. On the basis of theoretical results, the recommended values for the gas-phase enthalpies of formation were also provided for amino acids for which the experimental ΔfH298°(g) were not available. The enthalpies of sublimation were evaluated for all compounds by taking into account the literature data on the solid-phase enthalpies of formation and the ΔfH298°(g) values recommended in our work. A special attention was paid to the accurate prediction of enthalpies of formation of amino acids from the atomization reactions. The problems associated with conformational flexibility of these compounds and harmonic treatment of low frequency torsional
Modeling the isotope effect in Walden inversion reactions
Schechter, Israel
1991-05-01
A simple model to explain the isotope effect in the Walden exchange reaction is suggested. It is developed in the spirit of the line-of-centers models, and considers a hard-sphere collision that transfers energy from the relative translation to the desired vibrational mode, as well as geometrical properties and steric requirements. This model reproduces the recently measured cross sections for the reactions of hydrogen with isotopic silanes and older measurements of the substitution reactions of tritium atoms with isotopic methanes. Unlike previously given explanations, this model explains the effect of the attacking atom as well as of the other participating atoms. The model provides also qualitative explanation of the measured relative yields and thresholds of CH 3T and CH 2TF from the reaction T + CH 3F. Predictions for isotope effects and cross sections of some unmeasured reactions are given.
Calculation Model and Simulation of Warship Damage Probability
TENG Zhao-xin; ZHANG Xu; YANG Shi-xing; ZHU Xiao-ping
2008-01-01
The combat efficiency of mine obstacle is the focus of the present research. Based on the main effects that mine obstacle has on the target warship damage probability such as: features of mines with maneuverability, the success rate of mine-laying, the hit probability, mine reliability and action probability, a calculation model of target warship mine-encounter probability is put forward under the condition that the route selection of target warships accords with even distribution and the course of target warships accords with normal distribution. And a damage probability model of mines with maneuverability to target warships is set up, a simulation way proved the model to be a high practicality.
Modelling of reaction cross sections and prompt neutron emission
Hambsch, F.-J.; Tudora, A.; Oberstedt, S.
2010-10-01
Accurate nuclear data concerning reaction cross sections and the emission of prompt fission neutrons (i.e. multiplicity and spectra) as well as other fission fragment data are of great importance for reactor physics design, especially for the new Generation IV nuclear energy systems. During the past years for several actinides (238U(n, f) and 237Np(n, f)) both the reaction cross sections and prompt neutron multiplicities and spectra have been calculated within the frame of the EFNUDAT project.
Calculation method of quantum efficiency to TiO2 nanocrystal photocatalysis reaction
无
2002-01-01
The quantum yield is an important factor to evaluate the efficiency of photoreactor. This article gives an overall calculation method of the quantum efficiency(ф) and the apparent quantum efficiency(ф2) to the TiO2/UV photocatalysis system. Furthermore, for the immobility system (IS), the formulation of the faction of light absorbed by the TiO2 thin film is proposed so as to calculate the quantum efficiency by using the measured value and theoretic calculated value of transmissivity (T). For the suspension system(SS), due to the difficulty to obtain the absorption coefficient (α) of TiO2 particulates, the quantum efficiency is calculated by means of the relative photonic efficiency (ξr) and the standard quantum yield (фstandard).
Total Reaction Cross Section in an Isospin-Dependent Quantum Molecular Dynamics Model
魏义彬; 蔡翔舟; 沈文庆; 马余刚; 张虎勇; 钟晨; 郭威; 陈金根; 马国亮; 王鲲
2003-01-01
The isospin-dependent quantum molecular dynamics (IDQMD) model is used to study the total reaction cross section σR. The energy-dependent Pauli volumes of neutrons and protons have been discussed and introduced into the IDQMD calculation to replace the widely used energy-independent Pauli volumes. The modified IDQMD calculation can reproduce the experimental cr R well for both stable and exotic nuclei induced reactions. Comparisons of the calculated σn induced by 11Li with different initial density distributions have been performed. It is shown that the calculation by using the experimentally deduced density distribution with a long tail can fit the experimental excitation function better than that by using the Skyrme-Hartree-Fock calculated density without long tails. It is also found that σR at high energy is sensitive to the long tail of density distribution.
Atmospheric neutrino flux calculation using the NRLMSISE00 atmospheric model
Honda, M; Kajita, T; Kasahara, K; Midorikawa, S
2015-01-01
In this paper, we extend the calculation of the atmospheric neutrino flux~\\cite{hkkm2004,hkkms2006,hkkm2011} to the sites in polar and tropical regions. In our earliest full 3D-calculation~\\cite{hkkm2004}, we used DPMJET-III~\\cite{dpm} for the hadronic interaction model above 5~GeV, and NUCRIN~\\cite{nucrin} below 5~GeV. We modified DPMJET-III as in Ref.~\\cite{hkkms2006} to reproduce the experimental muon spectra better, mainly using the data observed by BESS group~\\cite{BESSTeVpHemu}. In a recent work~\\cite{hkkm2011}, we introduced JAM interaction model for the low energy hadronic interactions. JAM is a nuclear interaction model developed with PHITS (Particle and Heavy-Ion Transport code System)~\\cite{phits}. In Ref.~\\cite{hkkm2011}, we could reproduce the observed muon flux at the low energies at balloon altitude with DPMJET-III above 32 GeV and JAM below that better than the combination of DPMJET-III above 5~GeV and NUCRIN below that. Besides the interaction model, we have also improved the calculation sche...
DSMC Modeling of Flows with Recombination Reactions
2017-06-23
rarefied gas dynamics community has seen the development of efficient algorithms for modern computer architectures16–19 which dramatically expand the area of...that participate in recombination. ACKNOWLEDGMENTS The work was supported by the Air Force Office of Sci - entific Research (Program Officer Dr. Ivett...flow,” Prog. Aerosp. Sci . 72, 66–79 (2015). 14R. D. Levine,Molecular Reaction Dynamics (Cambridge University Press, Cambridge, 2005). 15A. Alexeenko and
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.
Chen, Juhui; Yin, Weijie; Wang, Shuai; Meng, Cheng; Li, Jiuru; Qin, Bai; Yu, Guangbin
2016-07-01
Large-eddy simulation (LES) approach is used for gas turbulence, and eddy dissipation concept (EDC)-sub-grid scale (SGS) reaction model is employed for reactions in small eddies. The simulated gas molar fractions are in better agreement with experimental data with EDC-SGS reaction model. The effect of reactions in small eddies on biomass gasification is emphatically analyzed with EDC-SGS reaction model. The distributions of the SGS reaction rates which represent the reactions in small eddies with particles concentration and temperature are analyzed. The distributions of SGS reaction rates have the similar trend with those of total reactions rates and the values account for about 15% of the total reactions rates. The heterogeneous reaction rates with EDC-SGS reaction model are also improved during the biomass gasification process in bubbling fluidized bed.
Statistical model analysis of α -induced reaction cross sections of 64Zn at low energies
Mohr, P.; Gyürky, Gy.; Fülöp, Zs.
2017-01-01
Background: α -nucleus potentials play an essential role in the calculation of α -induced reaction cross sections at low energies in the statistical model. Uncertainties of these calculations are related to ambiguities in the adjustment of the potential parameters to experimental elastic scattering angular distributions (typically at higher energies) and to the energy dependence of the effective α -nucleus potentials. Purpose: The present work studies cross sections of α -induced reactions for 64Zn at low energies and their dependence on the chosen input parameters of the statistical model calculations. The new experimental data from the recent Atomki experiments allow for a χ2-based estimate of the uncertainties of calculated cross sections at very low energies. Method: Recently measured data for the (α ,γ ), (α ,n ), and (α ,p ) reactions on 64Zn are compared to calculations in the statistical model. A survey of the parameter space of the widely used computer code talys is given, and the properties of the obtained χ2 landscape are discussed. Results: The best fit to the experimental data at low energies shows χ2/F ≈7.7 per data point, which corresponds to an average deviation of about 30% between the best fit and the experimental data. Several combinations of the various ingredients of the statistical model are able to reach a reasonably small χ2/F , not exceeding the best-fit result by more than a factor of 2. Conclusions: The present experimental data for 64Zn in combination with the statistical model calculations allow us to constrain the astrophysical reaction rate within about a factor of 2. However, the significant excess of χ2/F of the best fit from unity demands further improvement of the statistical model calculations and, in particular, the α -nucleus potential.
Synthetic vision and emotion calculation in intelligent virtual human modeling.
Zhao, Y; Kang, J; Wright, D K
2007-01-01
The virtual human technique can already provide vivid and believable human behaviour in more and more scenarios. Virtual humans are expected to replace real humans in hazardous situations to undertake tests and feed back valuable information. This paper will introduce a virtual human with a novel collision-based synthetic vision, short-term memory model and a capability to implement emotion calculation and decision making. The virtual character based on this model can 'see' what is in its field of view (FOV) and remember those objects. After that, a group of affective computing equations have been introduced. These equations have been implemented into a proposed emotion calculation process to enlighten emotion for virtual intelligent humans.
Bassem Elshahat; Akhtar Naqvi; Nabil Maalej
2015-01-01
Purpose: Boron neutron capture therapy (BNCT) is a promising technique for the treatment of malignant disease targeting organs of the human body. Monte Carlo simulations were carried out to calculate optimum design parameters of an accelerator based beam shaping assembly (BSA) for BNCT of brain cancer setup.Methods: Epithermal beam of neutrons were obtained through moderation of fast neutrons from 3H(p,n) reaction in a high density polyethylene moderator and a graphite reflector. The dimensio...
Deltuva, A
2016-01-01
Angular-momentum or parity-dependent nonlocal optical potentials for nucleon-${}^{16}\\mathrm{O}$ scattering able to fit differential cross section data over the whole angular regime are developed and applied to the description of deuteron-${}^{16}\\mathrm{O}$ scattering in the framework of three-body Faddeev-type equations for transition operators. Differential cross sections and deuteron analyzing powers for elastic scattering and ${}^{16}\\mathrm{O}(d,p){}^{17}\\mathrm{O}$ transfer reactions are calculated using a number of local and nonlocal optical potentials and compared with experimental data. Angular-momentum or parity-dependence of the optical potential turns out to be quite irrelevant in the considered three-body reactions while nonlocality is essential for a successful description of the differential cross section data, especially in transfer reactions.
Black Hole Entropy Calculation in a Modified Thin Film Model
Jingyi Zhang
2011-03-01
The thin film model is modified to calculate the black hole entropy. The difference from the original method is that the Parikh–Wilczek tunnelling framework is introduced and the self-gravitation of the emission particles is taken into account. In terms of our improvement, if the entropy is still proportional to the area, then the emission energy of the particles will satisfy = /360.
Study on calculation model of road lighting visibility
无
2010-01-01
Visibility is an evaluation index for road lighting, which comprehensively influences the vision reliability of drivers and is a key factor for road lighting safety and energy saving. This paper introduces the concept of road lighting visibility and its influencing factors. It also explains the small target visibility calculation model for road lighting design, and describes the significance of establishing urban road lighting visibility standards from a point of view of visual function and visual comfort of drivers.
IBAR: Interacting boson model calculations for large system sizes
Casperson, R. J.
2012-04-01
Scaling the system size of the interacting boson model-1 (IBM-1) into the realm of hundreds of bosons has many interesting applications in the field of nuclear structure, most notably quantum phase transitions in nuclei. We introduce IBAR, a new software package for calculating the eigenvalues and eigenvectors of the IBM-1 Hamiltonian, for large numbers of bosons. Energies and wavefunctions of the nuclear states, as well as transition strengths between them, are calculated using these values. Numerical errors in the recursive calculation of reduced matrix elements of the d-boson creation operator are reduced by using an arbitrary precision mathematical library. This software has been tested for up to 1000 bosons using comparisons to analytic expressions. Comparisons have also been made to the code PHINT for smaller system sizes. Catalogue identifier: AELI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AELI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 28 734 No. of bytes in distributed program, including test data, etc.: 4 104 467 Distribution format: tar.gz Programming language: C++ Computer: Any computer system with a C++ compiler Operating system: Tested under Linux RAM: 150 MB for 1000 boson calculations with angular momenta of up to L=4 Classification: 17.18, 17.20 External routines: ARPACK (http://www.caam.rice.edu/software/ARPACK/) Nature of problem: Construction and diagonalization of large Hamiltonian matrices, using reduced matrix elements of the d-boson creation operator. Solution method: Reduced matrix elements of the d-boson creation operator have been stored in data files at machine precision, after being recursively calculated with higher than machine precision. The Hamiltonian matrix is calculated and diagonalized, and the requested transition strengths are calculated
Comparison between phenomenological and ab-initio reaction and relaxation models in DSMC
Sebastião, Israel B.; Kulakhmetov, Marat; Alexeenko, Alina
2016-11-01
New state-specific vibrational-translational energy exchange and dissociation models, based on ab-initio data, are implemented in direct simulation Monte Carlo (DSMC) method and compared to the established Larsen-Borgnakke (LB) and total collision energy (TCE) phenomenological models. For consistency, both the LB and TCE models are calibrated with QCT-calculated O2+O data. The model comparison test cases include 0-D thermochemical relaxation under adiabatic conditions and 1-D normal shockwave calculations. The results show that both the ME-QCT-VT and LB models can reproduce vibrational relaxation accurately but the TCE model is unable to reproduce nonequilibrium rates even when it is calibrated to accurate equilibrium rates. The new reaction model does capture QCT-calculated nonequilibrium rates. For all investigated cases, we discuss the prediction differences based on the new model features.
Boslough, M.B.
1989-01-01
A thermochemical model has been developed that treats a shock-induced solid state chemical reaction as a special type of detonation, called a ''heat detonation'' to distinguish it from an ordinary explosive detonation and describe the final form that the chemical energy takes. According to shock temperature measurements, chemical energy can be released from porous reactive solids on a time scale shorter than shock-transit times in laboratory samples. By comparing the experimental shock temperature for porous thermite to that calculated by the model, the amount of thermite reacted when shocked to about 4 GPa was estimated to be between 60 and 70%. Calculated shock temperatures are extremely strong functions of the extent of reaction, but are relatively insensitive to the initial porosity and amount of volatile impurities. Thus, shock temperature measurements are the most useful for real-time studies of shock-induced exothermic chemical reactions in solids. 11 refs., 5 figs., 1 tab.
Dependence of X-Ray Burst Models on Nuclear Reaction Rates
Cyburt, R. H.; Amthor, A. M.; Heger, A.; Johnson, E.; Keek, L.; Meisel, Z.; Schatz, H.; Smith, K.
2016-10-01
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.
A review of Higgs mass calculations in supersymmetric models
Draper, P.; Rzehak, H.
2016-01-01
related to the electroweak hierarchy problem. Perhaps the most extensively studied examples are supersymmetric models, which, while capable of producing a 125 GeV Higgs boson with SM-like properties, do so in non-generic parts of their parameter spaces. We review the computation of the Higgs mass...... in the Minimal Supersymmetric Standard Model, in particular the large radiative corrections required to lift mh to 125 GeV and their calculation via Feynman-diagrammatic and effective field theory techniques. This review is intended as an entry point for readers new to the field, and as a summary of the current...
Calculation of precise firing statistics in a neural network model
Cho, Myoung Won
2017-08-01
A precise prediction of neural firing dynamics is requisite to understand the function of and the learning process in a biological neural network which works depending on exact spike timings. Basically, the prediction of firing statistics is a delicate manybody problem because the firing probability of a neuron at a time is determined by the summation over all effects from past firing states. A neural network model with the Feynman path integral formulation is recently introduced. In this paper, we present several methods to calculate firing statistics in the model. We apply the methods to some cases and compare the theoretical predictions with simulation results.
Calculation of statistical entropic measures in a model of solids
Sanudo, Jaime
2012-01-01
In this work, a one-dimensional model of crystalline solids based on the Dirac comb limit of the Kronig-Penney model is considered. From the wave functions of the valence electrons, we calculate a statistical measure of complexity and the Fisher-Shannon information for the lower energy electronic bands appearing in the system. All these magnitudes present an extremal value for the case of solids having half-filled bands, a configuration where in general a high conductivity is attained in real solids, such as it happens with the monovalent metals.
Quantum three-body calculation of the nonresonant triple-\\alpha reaction rate at low temperatures
Ogata, Kazuyuki; Kamimura, Masayasu
2009-01-01
The triple-\\alpha reaction rate is re-evaluated by directly solving the three-body Schroedinger equation. The resonant and nonresonant processes are treated on the same footing using the continuum-discretized coupled-channels method for three-body scattering. Accurate description of the \\alpha-\\alpha nonresonant states significantly quenches the Coulomb barrier between the two-\\alpha's and the third \\alpha particle. Consequently, the \\alpha-\\alpha nonresonant continuum states below the resonance at 92.04 keV, i.e., the ground state of 8Be, give markedly larger contribution at low temperatures than in foregoing studies. We find about 20 orders-of-magnitude enhancement of the triple-\\alpha reaction rate around 10^7 K compared to the rate of the NACRE compilation.
Bender, Jason D; Valentini, Paolo; Nompelis, Ioannis; Paukku, Yuliya; Varga, Zoltan; Truhlar, Donald G; Schwartzentruber, Thomas; Candler, Graham V
2015-08-01
Accurate modeling of high-temperature hypersonic flows in the atmosphere requires consideration of collision-induced dissociation of molecular species and energy transfer between the translational and internal modes of the gas molecules. Here, we describe a study of the N2 + N2⟶N2 + 2N and N2 + N2⟶4N nitrogen dissociation reactions using the quasiclassical trajectory (QCT) method. The simulations used a new potential energy surface for the N4 system; the surface is an improved version of one that was presented previously. In the QCT calculations, initial conditions were determined based on a two-temperature model that approximately separates the translational-rotational temperature from the vibrational temperature of the N2 diatoms. Five values from 8000 K to 30,000 K were considered for each of the two temperatures. Over 2.4 × 10(9) trajectories were calculated. We present results for ensemble-averaged dissociation rate constants as functions of the translational-rotational temperature T and the vibrational temperature T(v). The rate constant depends more strongly on T when T(v) is low, and it depends more strongly on T(v) when T is low. Quasibound reactant states contribute significantly to the rate constants, as do exchange processes at higher temperatures. We discuss two sets of runs in detail: an equilibrium test set in which T = T(v) and a nonequilibrium test set in which T(v) test set, high-v and moderately-low-j molecules contribute most significantly to the overall dissociation rate, and this state specificity becomes stronger as the temperature decreases. Dissociating trajectories tend to result in a major loss of vibrational energy and a minor loss of rotational energy. In the nonequilibrium test set, as T(v) decreases while T is fixed, higher-j molecules contribute more significantly to the dissociation rate, dissociating trajectories tend to result in a greater rotational energy loss, and the dissociation probability's dependence on v weakens. In
Bender, Jason D.; Valentini, Paolo; Nompelis, Ioannis; Paukku, Yuliya; Varga, Zoltan; Truhlar, Donald G.; Schwartzentruber, Thomas; Candler, Graham V.
2015-08-01
Accurate modeling of high-temperature hypersonic flows in the atmosphere requires consideration of collision-induced dissociation of molecular species and energy transfer between the translational and internal modes of the gas molecules. Here, we describe a study of the N2 + N2⟶N2 + 2N and N2 + N2⟶4N nitrogen dissociation reactions using the quasiclassical trajectory (QCT) method. The simulations used a new potential energy surface for the N4 system; the surface is an improved version of one that was presented previously. In the QCT calculations, initial conditions were determined based on a two-temperature model that approximately separates the translational-rotational temperature from the vibrational temperature of the N2 diatoms. Five values from 8000 K to 30 000 K were considered for each of the two temperatures. Over 2.4 × 109 trajectories were calculated. We present results for ensemble-averaged dissociation rate constants as functions of the translational-rotational temperature T and the vibrational temperature Tv. The rate constant depends more strongly on T when Tv is low, and it depends more strongly on Tv when T is low. Quasibound reactant states contribute significantly to the rate constants, as do exchange processes at higher temperatures. We discuss two sets of runs in detail: an equilibrium test set in which T = Tv and a nonequilibrium test set in which Tv rate, and this state specificity becomes stronger as the temperature decreases. Dissociating trajectories tend to result in a major loss of vibrational energy and a minor loss of rotational energy. In the nonequilibrium test set, as Tv decreases while T is fixed, higher-j molecules contribute more significantly to the dissociation rate, dissociating trajectories tend to result in a greater rotational energy loss, and the dissociation probability's dependence on v weakens. In this way, as Tv decreases, rotational energy appears to compensate for the decline in average vibrational energy in
Saritas, Kayahan; Grossman, Jeffrey C.
2015-03-01
Molecules that undergo pericyclic isomerization reactions find interesting optical and energy storage applications, because of their usually high quantum yields, large spectral shifts and small structural changes upon light absorption. These reactions induce a drastic change in the conjugated structure such that substituents that become a part of the conjugated system upon isomerization can play an important role in determining properties such as enthalpy of isomerization and HOMO-LUMO gap. Therefore, theoretical investigations dealing with such systems should be capable of accurately capturing the interplay between electron correlation and exchange effects. In this work, we examine the dihydroazulene isomerization as an example conjugated system. We employ the highly accurate quantum Monte Carlo (QMC) method to predict thermochemical properties and to benchmark results from density functional theory (DFT) methods. Although DFT provides sufficient accuracy for similar systems, in this particular system, DFT predictions of ground state and reaction paths are inconsistent and non-systematic errors arise. We present a comparison between QMC and DFT results for enthalpy of isomerization, HOMO-LUMO gap and charge densities with a range of DFT functionals.
Modeling Considerations for Ingestion Pathway Dose Calculations Using CAP88.
Stuenkel, David
2017-04-01
The CAP88-PC computer model was developed by the U.S. Environmental Protection Agency to demonstrate compliance under the National Emission Standards for Hazardous Air Pollutants (NESHAPS). The program combines atmospheric transport models with the terrestrial food chain models in the U.S. Nuclear Regulatory Commission Regulatory Guide 1.109 to compute the radionuclide concentrations in the air, on ground surfaces and plants, and the concentrations in food to estimate the dose to individuals living in the area around a facility emitting radionuclides into the atmosphere. CAP88 allows the user to select the size of the assessment area and the receptor locations used to calculate the radionuclide concentrations in non-leafy vegetables, leafy vegetables, milk, and meat consumed by the receptors. Depending on the food scenario selected and the type of calculation ("Population" or "Individual") chosen, the annual effective dose from ingestion can depend on both the size of the assessment area and the location of the receptors. Illustrative examples demonstrate the effect of the choice of these input parameters on the annual effective dose from ingestion. An understanding of the model used in CAP88 and the differences between "Population" and "Individual" run types will enable the CAP88 user to better model the ingestion dose.
CHEMICAL REACTIONS SIMULATED BY GROUND-WATER-QUALITY MODELS.
Grove, David B.; Stollenwerk, Kenneth G.
1987-01-01
Recent literature concerning the modeling of chemical reactions during transport in ground water is examined with emphasis on sorption reactions. The theory of transport and reactions in porous media has been well documented. Numerous equations have been developed from this theory, to provide both continuous and sequential or multistep models, with the water phase considered for both mobile and immobile phases. Chemical reactions can be either equilibrium or non-equilibrium, and can be quantified in linear or non-linear mathematical forms. Non-equilibrium reactions can be separated into kinetic and diffusional rate-limiting mechanisms. Solutions to the equations are available by either analytical expressions or numerical techniques. Saturated and unsaturated batch, column, and field studies are discussed with one-dimensional, laboratory-column experiments predominating. A summary table is presented that references the various kinds of models studied and their applications in predicting chemical concentrations in ground waters.
A simplified analytical random walk model for proton dose calculation
Yao, Weiguang; Merchant, Thomas E.; Farr, Jonathan B.
2016-10-01
We propose an analytical random walk model for proton dose calculation in a laterally homogeneous medium. A formula for the spatial fluence distribution of primary protons is derived. The variance of the spatial distribution is in the form of a distance-squared law of the angular distribution. To improve the accuracy of dose calculation in the Bragg peak region, the energy spectrum of the protons is used. The accuracy is validated against Monte Carlo simulation in water phantoms with either air gaps or a slab of bone inserted. The algorithm accurately reflects the dose dependence on the depth of the bone and can deal with small-field dosimetry. We further applied the algorithm to patients’ cases in the highly heterogeneous head and pelvis sites and used a gamma test to show the reasonable accuracy of the algorithm in these sites. Our algorithm is fast for clinical use.
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/sup 2/ functions, the positions and lifetimes of the lowest /sup 1/,/sup 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/sup 3/S) + H/sub 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/sup 1/S) + H/sub 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/sub 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/sup 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/sup -/, with encouraging results even for quite modest basis sets. This method was extended to molecular problems, and results obtained for the He(2/sup 3/S) + H and He(2/sup 1/S) + H systems. 75 references.
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.
EMPIRICAL MODEL FOR HYDROCYCLONES CORRECTED CUT SIZE CALCULATION
André Carlos Silva
2012-12-01
Full Text Available Hydrocyclones are devices worldwide used in mineral processing for desliming, classification, selective classification, thickening and pre-concentration. A hydrocyclone is composed by one cylindrical and one conical section joint together, without any moving parts and it is capable of perform granular material separation in pulp. The mineral particles separation mechanism acting in a hydrocyclone is complex and its mathematical modelling is usually empirical. The most used model for hydrocyclone corrected cut size is proposed by Plitt. Over the years many revisions and corrections to Plitt´s model were proposed. The present paper shows a modification in the Plitt´s model constant, obtained by exponential regression of simulated data for three different hydrocyclones geometry: Rietema, Bradley and Krebs. To validate the proposed model literature data obtained from phosphate ore using fifteen different hydrocyclones geometry are used. The proposed model shows a correlation equals to 88.2% between experimental and calculated corrected cut size, while the correlation obtained using Plitt´s model is 11.5%.
Shizgal, Bernie D.
2016-08-01
Nonclassical quadratures based on a new set of half-range polynomials, Tn(x) , orthogonal with respect to w(x) =e - x - b /√{ x } for x ∈ [ 0 , ∞) are employed in the efficient calculation of the nuclear fusion reaction rate coefficients from cross section data. The parameter b = B /√{kB T } in the weight function is temperature dependent and B is the Gamow factor. The polynomials Tn(x) satisfy a three term recurrence relation defined by two sets of recurrence coefficients, αn and βn. These recurrence coefficients define in turn the tridiagonal Jacobi matrix whose eigenvalues are the quadrature points and the weights are calculated from the first components of the eigenfunctions. For nonresonant nuclear reactions for which the astrophysical function can be expressed as a lower order polynomial in the relative energy, the convergence of the thermal average of the reactive cross section with this nonclassical quadrature is extremely rapid requiring in many cases 2-4 quadrature points. The results are compared with other libraries of nuclear reaction rate coefficient data reported in the literature.
Mixed-Symmetry Shell-Model Calculations in Nuclear Physics
Gueorguiev, V G
2010-01-01
We consider a novel approach to the nuclear shell model. The one-dimensional harmonic oscillator in a box is used to introduce the concept of an oblique-basis shell-model theory. By implementing the Lanczos method for diagonalization of large matrices, and the Cholesky algorithm for solving generalized eigenvalue problems, the method is applied to nuclei. The mixed-symmetry basis combines traditional spherical shell-model states with SU(3) collective configurations. We test the validity of this mixed-symmetry scheme on 24Mg and 44Ti. Results for 24Mg, obtained using the Wilthental USD intersection in a space that spans less than 10% of the full-space, reproduce the binding energy within 2% as well as an accurate reproduction of the low-energy spectrum and the structure of the states - 90% overlap with the exact eigenstates. In contrast, for an m-scheme calculation, one needs about 60% of the full space to obtain compatible results. Calculations for 44Ti support the mixed-mode scheme although the pure SU(3) ca...
MODEL OF FEES CALCULATION FOR ACCESS TO TRACK INFRASTRUCTURE FACILITIES
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.
Model test and CFD calculation of a cavitating bulb turbine
Necker, J; Aschenbrenner, T, E-mail: joerg.necker@voith.co [Voith Hydro Holding GmbH and Co. KG Alexanderstrasse 11, 89522 Heidenheim (Germany)
2010-08-15
The flow in a horizontal shaft bulb turbine is calculated as a two-phase flow with a commercial Computational Fluid Dynamics (CFD-)-code including cavitation model. The results are compared with experimental results achieved at a closed loop test rig for model turbines. On the model test rig, for a certain operating point (i.e. volume flow, net head, blade angle, guide vane opening) the pressure behind the turbine is lowered (i.e. the Thoma-coefficient {sigma} is lowered) and the efficiency of the turbine is recorded. The measured values can be depicted in a so-called {sigma}-break curve or {eta}- {sigma}-diagram. Usually, the efficiency is independent of the Thoma-coefficient up to a certain value. When lowering the Thoma-coefficient below this value the efficiency will drop rapidly. Visual observations of the different cavitation conditions complete the experiment. In analogy, several calculations are done for different Thoma-coefficients {sigma}and the corresponding hydraulic losses of the runner are evaluated quantitatively. For a low {sigma}-value showing in the experiment significant efficiency loss, the the change of volume flow in the experiment was simulated. Besides, the fraction of water vapour as an indication of the size of the cavitation cavity is analyzed qualitatively. The experimentally and the numerically obtained results are compared and show a good agreement. Especially the drop in efficiency can be calculated with satisfying accuracy. This drop in efficiency is of high practical importance since it is one criterion to determine the admissible cavitation in a bulb-turbine. The visual impression of the cavitation in the CFD-analysis is well in accordance with the observed cavitation bubbles recorded on sketches and/or photographs.
Combustion of Bimodal Nano/Micro Aluminum Suspension with New Reaction Rate Model
M. Bidabadi
2008-01-01
Full Text Available In this study a mathematical model for combustion of bimodal particle in lean flow was developed. The difference between structure of flame in this work and previous ones was that, in those flame was divided by five zones and reaction rate was considered to be constant in reaction zones and also zero in post flame zone. In reality it was obvious with respect to shape and size of different particles in dust, reaction didn't end suddenly. In the present research the heat loss term, which was assumed to be linearly proportional to temperature difference, was added to the energy conservation equation and reaction rate was considered proportional to available amount of fuel, leading to exponentially decreasing of reaction rate. The flame speed and temperature distribution were obtained by solving the energy equation in each zone and matching the temperature and heat flux at the interfacial boundaries. Calculated values of flame speed were in good agreement with experimental data.
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.
Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations.
Beyer, Adrian N; Richardson, Jeremy O; Knowles, Peter J; Rommel, Judith; Althorpe, Stuart C
2016-11-03
The instanton method obtains approximate tunneling rates from the minimum-action path (known as the instanton) linking reactants to the products at a given temperature. An efficient way to find the instanton is to search for saddle-points on the ring-polymer potential surface, which is obtained by expressing the quantum Boltzmann operator as a discrete path-integral. Here we report a practical implementation of this ring-polymer form of instanton theory into the Molpro electronic-structure package, which allows the rates to be computed on-the-fly, without the need for a fitted analytic potential-energy surface. As a test case, we compute tunneling rates for the benchmark H + CH4 reaction, showing how the efficiency of the instanton method allows the user systematically to converge the tunneling rate with respect to the level of electronic-structure theory.
Space resection model calculation based on Random Sample Consensus algorithm
Liu, Xinzhu; Kang, Zhizhong
2016-03-01
Resection has been one of the most important content in photogrammetry. It aims at the position and attitude information of camera at the shooting point. However in some cases, the observed values for calculating are with gross errors. This paper presents a robust algorithm that using RANSAC method with DLT model can effectually avoiding the difficulties to determine initial values when using co-linear equation. The results also show that our strategies can exclude crude handicap and lead to an accurate and efficient way to gain elements of exterior orientation.
Shell-model calculations for p-shell hypernuclei
Millener, D. J.
2012-01-01
The interpretation of hypernuclear gamma-ray data for p-shell hypernuclei in terms of shell-model calculations that include the coupling of Lambda- and Sigma-hypernuclear states is briefly reviewed. Next, Lambda 8Li, Lambda 8Be, and Lambda 9Li are considered, both to exhibit features of Lambda-Sigma coupling and as possible source of observed, but unassigned, hypernuclear gamma rays. Then, the feasibility of measuring the ground-state doublet spacing of Lambda 10Be, which, like Lambda 9Li, co...
Model and Calculation of Container Port Logistics Enterprises Efficiency Indexes
Xiao Hong
2013-04-01
Full Text Available The throughput of China’s container port is growing fast, but the earnings of inland port enterprises are not so good. Firstly ,the initial efficiency evaluation indexes of port logistics are reduced and screened by rough set model, and then logistics performance indexes weight are assigned by the rough totalitarian calculation method. As well, the rank of the indexes and the important indexes are picked up by combining with ABC management method. So the port logistics enterprises can monitor the key indexes to reduce cost and improve the efficiency of the logistics operations.
Principle Generalized Net Model of a Human Stress Reaction
Anthony Shannon
2008-04-01
Full Text Available The present study was aimed at investigating the mechanism of a human stress reaction by means of Generalized Nets (GNs. A principle GN-model of the main structures, organs and systems of the human body taking part in the acute and chronic reaction of the organism to a stress stimulus is generated. A possible application of the GN-model of the human stress reaction for testing the effect of known or newly synthesized pharmacological products as well as of food supplements is discussed.
GMCALC: a calculator for the Georgi-Machacek model
Hartling, Katy; Logan, Heather E
2014-01-01
The Georgi-Machacek model adds scalar triplets to the Standard Model Higgs sector in such a way as to preserve custodial SU(2) symmetry in the scalar potential. This allows the triplets to have a non-negligible vacuum expectation value while satisfying constraints from the rho parameter. Depending on the parameters, the 125~GeV neutral Higgs particle can have couplings to WW and ZZ larger than in the Standard Model due to mixing with the triplets. The model also contains singly- and doubly-charged Higgs particles that couple to vector boson pairs at tree level (WZ and like-sign WW, respectively). GMCALC is a self-contained FORTRAN program that, given a set of input parameters, calculates the particle spectrum and tree-level couplings in the Georgi-Machacek model, checks theoretical and indirect constraints, and computes the branching ratios and total widths of the scalars. It also generates a param_card.dat file for MadGraph5 to be used with the corresponding FeynRules model implementation.
Mathematical Model and Programming in VBA Excel for Package Calculation
João Daniel Reis Lessa
2016-05-01
Full Text Available The industrial logistics is a fundamental pillar for the survival of companies in the actual increasingly competitive market. It is not exclusively about controlling the flow of external material between suppliers and the company, but for developing a detailed study of how to plan, control, handle and package those materials as well. Logistics activities must ensure the maximum efficiency in using corporate resources once they do not add value to the final product. The creation of a logistic plan, for each piece of the company’s production, has to adapt the demand parameters, seasonal or not, in the timeline. Thus, the definition of packaging (transportation and consumption must adjust in accordance with the demand, in order to allow the logistic planning to work, constantly, with order of economy batches. The packaging calculation for each part in every demand can become well complicated due to the large amount of parts in the production process. Automating the calculation process for choosing the right package for each piece is an effective method in logistics planning. This article will expose a simple and practical mathematical model for automating the packaging calculation and a logic program, created in Visual Basic language in the Excel software, used for creating graphic designs that show how the packages are being filled.
Implications of imprecision in kinetic rate data for photochemical model calculations
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.
Calculating fermion masses in superstring derived standard-like models
Faraggi, A.E.
1996-04-01
One of the intriguing achievements of the superstring derived standard-like models in the free fermionic formulation is the possible explanation of the top quark mass hierarchy and the successful prediction of the top quark mass. An important property of the superstring derived standard-like models, which enhances their predictive power, is the existence of three and only three generations in the massless spectrum. Up to some motivated assumptions with regard to the light Higgs spectrum, it is then possible to calculate the fermion masses in terms of string tree level amplitudes and some VEVs that parameterize the string vacuum. I discuss the calculation of the heavy generation masses in the superstring derived standard-like models. The top quark Yukawa coupling is obtained from a cubic level mass term while the bottom quark and tau lepton mass terms are obtained from nonrenormalizable terms. The calculation of the heavy fermion Yukawa couplings is outlined in detail in a specific toy model. The dependence of the effective bottom quark and tau lepton Yukawa couplings on the flat directions at the string scale is examined. The gauge and Yukawa couplings are extrapolated from the string unification scale to low energies. Agreement with {alpha}{sub strong}, sin{sup 2} {theta}{sub W} and {alpha}{sub em} at M{sub Z} is imposed, which necessitates the existence of intermediate matter thresholds. The needed intermediate matter thresholds exist in the specific toy model. The effect of the intermediate matter thresholds on the extrapolated Yukawa couplings is studied. It is observed that the intermediate matter thresholds help to maintain the correct b/{tau} mass relation. It is found that for a large portion of the parameter space, the LEP precision data for {alpha}{sub strong}, sin{sup 2} {theta}{sub W} and {alpha}{sub em}, as well as the top quark mass and the b/{tau} mass relation can all simultaneously be consistent with the superstring derived standard-like models.
R Baldik; H Aytekin; E Tel
2013-02-01
In this study, the pre-equilibrium and equilibrium calculations of cross-sections of 89Y(, ), 90Zr$(p, xn)$ and 94Mo(, ) reactions, which were used for the production of 89Zr, 90Nb and 94Tc positron-emitting radioisotopes, have been investigated. Pre-equilibrium calculations have been performed at different proton incident energies by using the hybrid, geometry-dependent-hybrid and full exciton models. The Weisskopf–Ewing model is used for calculating the equilibrium effects at the same incident energies. The calculated results have been discussed and compared with the experimental results.
Blurton, Steven Paul; Kesselmeier, M.; Gondan, Matthias
2012-01-01
related work on the density of first-passage times [Navarro, D.J., Fuss, I.G. (2009). Fast and accurate calculations for first-passage times in Wiener diffusion models. Journal of Mathematical Psychology, 53, 222-230]. Two representations exist for the distribution, both including infinite series. We......We propose an improved method for calculating the cumulative first-passage time distribution in Wiener diffusion models with two absorbing barriers. This distribution function is frequently used to describe responses and error probabilities in choice reaction time tasks. The present work extends...... derive upper bounds for the approximation error resulting from finite truncation of the series, and we determine the number of iterations required to limit the error below a pre-specified tolerance. For a given set of parameters, the representation can then be chosen which requires the least...
Zhang, Chao-Zhi; Li, Shi-Juan; Cao, Hui; Song, Ming-Xia; Kong, Qing-Gang
2015-05-01
A convenient method was reported to synthesize 3-(4‧-nitrophenyl)iminocoumarin by a cyclization reaction following a Knoevenagel reaction of 2-hydroxybenzaldehyde with 4-nitrophenylacenitrile in an ethanol solution. Piperidine or piperazine was employed respectively as catalyst. Crystal structure of 3-(4‧-nitrophenyl)iminocoumarin shows that the molecules are H-aggregation due to π-π stacking and hydrogen bonds between adjacent molecules, as a result, electrons would transfer easily from a molecule to an adjacent molecule. Based on theoretical calculations of the electronic structures and thermodynamic parameters of the reactive intermediates in these cyclization reactions, the reaction mechanisms were postulated. Data of single crystal and spectrum of UV-vis absorption show that 3-(4‧-nitrophenyl)iminocoumarin is good π-conjugated compound and would be potentially employed as donor-acceptor polymer units for developing bulk heterojunction solar cell. This paper suggests a convenient and effective method for synthesizing ring-locked D-A copolymer units for developing solar cell materials.
Modeling Electric Double-Layers Including Chemical Reaction Effects
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...
Turing patterns in a reaction-diffusion model with the Degn-Harrison reaction scheme
Li, Shanbing; Wu, Jianhua; Dong, Yaying
2015-09-01
In this paper, we consider a reaction-diffusion model with Degn-Harrison reaction scheme. Some fundamental analytic properties of nonconstant positive solutions are first investigated. We next study the stability of constant steady-state solution to both ODE and PDE models. Our result also indicates that if either the size of the reactor or the effective diffusion rate is large enough, then the system does not admit nonconstant positive solutions. Finally, we establish the global structure of steady-state bifurcations from simple eigenvalues by bifurcation theory and the local structure of the steady-state bifurcations from double eigenvalues by the techniques of space decomposition and implicit function theorem.
Kanai, Y; Takeuchi, N
2009-10-14
We revisit the molecular line growth mechanism of styrene on the hydrogenated Si(001) 2x1 surface. In particular, we investigate the energetics of the radical chain reaction mechanism by means of diffusion quantum Monte Carlo (QMC) and density functional theory (DFT) calculations. For the exchange correlation (XC) functional we use the non-empirical generalized-gradient approximation (GGA) and meta-GGA. We find that the QMC result also predicts the intra dimer-row growth of the molecular line over the inter dimer-row growth, supporting the conclusion based on DFT results. However, the absolute magnitudes of the adsorption and reaction energies, and the heights of the energy barriers differ considerably between the QMC and DFT with the GGA/meta-GGA XC functionals.
Breakup reaction models for two- and three-cluster projectiles
Baye, D
2010-01-01
Breakup reactions are one of the main tools for the study of exotic nuclei, and in particular of their continuum. In order to get valuable information from measurements, a precise reaction model coupled to a fair description of the projectile is needed. We assume that the projectile initially possesses a cluster structure, which is revealed by the dissociation process. This structure is described by a few-body Hamiltonian involving effective forces between the clusters. Within this assumption, we review various reaction models. In semiclassical models, the projectile-target relative motion is described by a classical trajectory and the reaction properties are deduced by solving a time-dependent Schroedinger equation. We then describe the principle and variants of the eikonal approximation: the dynamical eikonal approximation, the standard eikonal approximation, and a corrected version avoiding Coulomb divergence. Finally, we present the continuum-discretized coupled-channel method (CDCC), in which the Schroed...
Stolarski, R. S.; Butler, D. M.; Rundel, R. D.
1977-01-01
A concise stratospheric model was used in a Monte-Carlo analysis of the propagation of reaction rate uncertainties through the calculation of an ozone perturbation due to the addition of chlorine. Two thousand Monte-Carlo cases were run with 55 reaction rates being varied. Excellent convergence was obtained in the output distributions because the model is sensitive to the uncertainties in only about 10 reactions. For a 1 ppby chlorine perturbation added to a 1.5 ppby chlorine background, the resultant 1 sigma uncertainty on the ozone perturbation is a factor of 1.69 on the high side and 1.80 on the low side. The corresponding 2 sigma factors are 2.86 and 3.23. Results are also given for the uncertainties, due to reaction rates, in the ambient concentrations of stratospheric species.
Liberman, M A; Kiverin, A D; Ivanov, M F
2012-05-01
Regimes of chemical reaction wave propagation initiated by initial temperature nonuniformity in gaseous mixtures, whose chemistry is governed by chain-branching kinetics, are studied using a multispecies transport model and a detailed chemical model. Possible regimes of reaction wave propagation are identified for stoichiometric hydrogen-oxygen and hydrogen-air mixtures in a wide range of initial pressures and temperature levels, depending on the initial non-uniformity steepness. The limits of the regimes of reaction wave propagation depend upon the values of the spontaneous wave speed and the characteristic velocities of the problem. It is shown that one-step kinetics cannot reproduce either quantitative neither qualitative features of the ignition process in real gaseous mixtures because the difference between the induction time and the time when the exothermic reaction begins significantly affects the ignition, evolution, and coupling of the spontaneous reaction wave and the pressure wave, especially at lower temperatures. We show that all the regimes initiated by the temperature gradient occur for much shallower temperature gradients than predicted by a one-step model. The difference is very large for lower initial pressures and for slowly reacting mixtures. In this way the paper provides an answer to questions, important in practice, about the ignition energy, its distribution, and the scale of the initial nonuniformity required for ignition in one or another regime of combustion wave propagation.
[Diffusion factor calculation for TIP4P model of water].
Zlenko, D V
2012-01-01
A molecular dynamics study has been undertaken for a model of liquid TIP4P water. Thermal dependencies of water density and radial distribution functions were calculated for model verification. Three methods have been used for calculation of diffusion factor thermal dependencies. Their sensitivity to molecular system size and length of used trajectory has been analyzed. It has been shown that Green-Kubo formula-based approach which associates diffusion factor with speed autocorrelation function integral is preferred in case of short MD simulations. The second approach based on Einstein equation which associates mean square displacement of molecule with time is preferred in case of long simulations. It has been also demonstrated that it is possible to modify the second approach to make it more stable and reliable. This modification is to use a slope of the graph of the mean square displacement on time as the estimation of the diffusion factor instead of the ratio of molecule mean square displacement and time.
Biomass torrefaction: modeling of reaction thermochemistry.
Bates, Richard B; Ghoniem, Ahmed F
2013-04-01
Based on the evolution of volatile and solid products predicted by a previous model for willow torrefaction (Bates and Ghoniem, 2012) a thermochemical model has been developed to describe their thermal, chemical, and physical properties as well as the rates of heat release. The first stage of torrefaction, associated with hemicellulose decomposition, is exothermic releasing between 40 and 280 kJ/kginitial. The second stage is associated with the decomposition of the remaining lignocellulosic components, completes over a longer period, and is predicted to be either endothermic or exothermic depending on the temperature and assumed solid properties. Cumulative heat release increases with the degree of torrefaction quantified by the mass loss. The rate of mass loss and rate of heat release increase with higher temperatures. The higher heating value of volatiles produced during torrefaction was estimated to be between 4.4 and 16 MJ/kg increasing with the level of mass loss.
Biogeochemical Transport and Reaction Model (BeTR) v1
2016-04-18
The Biogeochemical Transport and Reaction Model (BeTR) is a F90 code that enables reactive transport modeling in land modules of earth system models (e.g. CESM, ACME). The code adopts the Objective-Oriented-Design, and allows users to plug in their own biogeochemical (BGC) formulations/codes, and compare them to other existing BGC codes in those ESMs. The code takes information of soil physics variables, such as variables, such as temperature, moisture, soil density profile; water flow, etc., from a land model to track the movement of different chemicals in presence of biogeochemical reactions.
Yang, Huan; Han, Keli; Schatz, George C; Smith, Sean C; Hankel, Marlies
2010-10-21
We present exact quantum differential cross sections and exact and estimated integral cross sections and branching ratios for the title reaction. We employ a time-dependent wavepacket method as implemented in the DIFFREALWAVE code including all Coriolis couplings and also an adapted DIFFREALWAVE code where the helicity quantum number and with this the Coriolis couplings have been truncated. Our exact differential cross sections at 0.453 eV total energy, one of the experimental energies, show good agreement with the experimental results for one of the product channels. While the truncated calculation present a significant reduction in the computational effort needed they overestimate the exact integral cross sections.
Modelling of reaction cross sections and prompt neutron emission
Oberstedt S.
2010-10-01
Full Text Available Accurate nuclear data concerning reaction cross sections and the emission of prompt fission neutrons (i.e. multiplicity and spectra as well as other fission fragment data are of great importance for reactor physics design, especially for the new Generation IV nuclear energy systems. During the past years for several actinides (238U(n, f and 237Np(n, f both the reaction cross sections and prompt neutron multiplicities and spectra have been calculated within the frame of the EFNUDAT project.
Resonance model for the three-body states of the A=6 reactions
Paris Mark W.
2016-01-01
Full Text Available We present an R-matrix-based model for three-body final states that has aspects of the Faddeev approach to three-particle scattering. The model is applied to describing the nucleon spectra for breakup reactions in the A = 6 systems. Calculations using a charge-symmetric parametrization agree fairly well with the experimental data, although they indicate larger contributions from the 5He or 5Li ground state are necessary.
Adsorption and Reaction of CO on (100) Surface of SrTiO3 by Density Function Theory Calculation
YUN Jiang-Ni; ZHANG Zhi-Yong; ZHANG Fu-Chun
2008-01-01
Adsorption and reaction of CO on two possible terminations of SrTi03 (100) surface are investigated by the first-principles calculation of plane wave ultrasoft pseudopotential based on the density function theory. The adsorption energy, Mulliken population analysis, density of states (DOS) and electronic density difference of CO on SrTi03 (100) surface, which have never been investigated before as far as we know are performed. The calculated results reveal that the Ti-CO orientation is the most stable configuration and the adsorption energy (0.449eV) is quite small. CO molecules adsorb weakly on the SrTiO3 (100) surface, there is predominantly electrostatic attraction between CO and the surface rather than a chemical bonding mechanism.
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.
Kinetic model for hydroisomerization reaction of C8-aromatics
Ouguan XU; Hongye SU; Xiaoming JIN; Jian CHU
2008-01-01
Based on the reported reaction networks, a novel six-component hydroisomerization reaction net-work with a new lumped species including C8-naphthenes and Cs-paraffins is proposed and a kinetic model for a commercial unit is also developed. An empirical catalyst deactivation function is incorporated into the model accounting for the loss in activity because of coke forma-tion on the catalyst surface during the long-term opera-tion. The Runge-Kutta method is used to solve the ordinary differential equations of the model. The reaction kinetic parameters are benchmarked with several sets of balanced plant data and estimated by the differential vari-able metric optimization method (BFGS). The kinetic model is validated by an industrial unit with sets of plant data under different operating conditions and simulation results show a good agreement between the model predic-tions and the plant observations.
Numerical Calculations of WR-40 Boiler Based on its Zero-Dimensional Model
Hernik Bartłomiej
2014-06-01
Full Text Available Generally, the temperature of flue gases at the furnace outlet is not measured. Therefore, a special computation procedure is needed to determine it. This paper presents a method for coordination of the numerical model of a pulverised fuel boiler furnace chamber with the measuring data in a situation when CFD calculations are made in regard to the furnace only. This paper recommends the use of the classical 0-dimensional balance model of a boiler, based on the use of measuring data. The average temperature of flue gases at the furnace outlet tk" obtained using the model may be considered as highly reliable. The numerical model has to show the same value of tk" . This paper presents calculations for WR-40 boiler. The CFD model was matched to the 0-dimensional tk" value by means of a selection of the furnace wall emissivity. As a result of CFD modelling, the flue gas temperature and the concentration of CO, CO2, O2 and NOx were obtained at the furnace chamber outlet. The results of numerical modelling of boiler combustion based on volumetric reactions and using the Finite-Rate/Eddy-Dissipation Model are presented.
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.
Automated Discovery of New Chemical Reactions and Accurate Calculation of Their Rates
2015-06-02
known species, e.g. biradicals such as methylene and O(1P), but we can always relax this restriction and include them in future studies. Since BE...Detailed Chemical Kinetic Modeling of JP-10 (exo-tetrahydrodicyclopentadiene) High Temperature Oxidation: Exploring the Role of Biradical Species in
Nitschke, Naomi; Atkovska, Kalina; Hub, Jochen S.
2016-09-01
Molecular dynamics simulations are capable of predicting the permeability of lipid membranes for drug-like solutes, but the calculations have remained prohibitively expensive for high-throughput studies. Here, we analyze simple measures for accelerating potential of mean force (PMF) calculations of membrane permeation, namely, (i) using smaller simulation systems, (ii) simulating multiple solutes per system, and (iii) using shorter cutoffs for the Lennard-Jones interactions. We find that PMFs for membrane permeation are remarkably robust against alterations of such parameters, suggesting that accurate PMF calculations are possible at strongly reduced computational cost. In addition, we evaluated the influence of the definition of the membrane center of mass (COM), used to define the transmembrane reaction coordinate. Membrane-COM definitions based on all lipid atoms lead to artifacts due to undulations and, consequently, to PMFs dependent on membrane size. In contrast, COM definitions based on a cylinder around the solute lead to size-independent PMFs, down to systems of only 16 lipids per monolayer. In summary, compared to popular setups that simulate a single solute in a membrane of 128 lipids with a Lennard-Jones cutoff of 1.2 nm, the measures applied here yield a speedup in sampling by factor of ˜40, without reducing the accuracy of the calculated PMF.
Dependence of X-Ray Burst Models on Nuclear Reaction Rates
Cyburt, R H; Heger, A; Johnson, E; Keek, L; Meisel, Z; Schatz, H; Smith, K
2016-01-01
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,$\\gamma$), ($\\alpha$,$\\gamma$), and ($\\alpha$,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 highest impact reaction rate changes were then repeated in the 1D multi-zone model. We find a number of uncertain reac...
Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions
Ramos, Pablo; Pavanello, Michele
2015-01-01
We have carried out a thorough benchmark of the FDE-ET method for calculating hole transfer couplings. We have considered 10 exchange-correlation functionals, 3 non-additive kinetic energy functionals and 3 basis sets. Overall, we conclude that with a 7% mean relative unsigned error, the PBE functional coupled with the PW91k non-additive Kinetic energy functional and a TZP basis set constitutes the most stable, and accurate level of theory for hole-transfer coupling calculations. The FDE-ET method is found to be an excellent tool for computing diabatic couplings for hole transfer reactions.
A Lattice Boltzmann Model for Oscillating Reaction-Diffusion
Rodríguez-Romo, Suemi; Ibañez-Orozco, Oscar; Sosa-Herrera, Antonio
2016-07-01
A computational algorithm based on the lattice Boltzmann method (LBM) is proposed to model reaction-diffusion systems. In this paper, we focus on how nonlinear chemical oscillators like Belousov-Zhabotinsky (BZ) and the chlorite-iodide-malonic acid (CIMA) reactions can be modeled by LBM and provide with new insight into the nature and applications of oscillating reactions. We use Gaussian pulse initial concentrations of sulfuric acid in different places of a bidimensional reactor and nondiffusive boundary walls. We clearly show how these systems evolve to a chaotic attractor and produce specific pattern images that are portrayed in the reactions trajectory to the corresponding chaotic attractor and can be used in robotic control.
Reaction Networks For Interstellar Chemical Modelling: Improvements and Challenges
Wakelam, V; Herbst, E; Troe, J; Geppert, W; Linnartz, H; Oberg, K; Roueff, E; Agundez, M; Pernot, P; Cuppen, H M; Loison, J C; Talbi, D
2010-01-01
We survey the current situation regarding chemical modelling of the synthesis of molecules in the interstellar medium. The present state of knowledge concerning the rate coefficients and their uncertainties for the major gas-phase processes -- ion-neutral reactions, neutral-neutral reactions, radiative association, and dissociative recombination -- is reviewed. Emphasis is placed on those reactions that have been identified, by sensitivity analyses, as 'crucial' in determining the predicted abundances of the species observed in the interstellar medium. These sensitivity analyses have been carried out for gas-phase models of three representative, molecule-rich, astronomical sources: the cold dense molecular clouds TMC-1 and L134N, and the expanding circumstellar envelope IRC +10216. Our review has led to the proposal of new values and uncertainties for the rate coefficients of many of the key reactions. The impact of these new data on the predicted abundances in TMC-1 and L134N is reported. Interstellar dust p...
Modeling Corrosion Reactions of Steel in a Dilute Carbonate Solution
Eliyan, Faysal Fayez; Alfantazi, Akram
2016-02-01
This research models the corrosion reactions of a high-strength steel in an aerated, dilute, carbonate solution during a single-cycle voltammetry. Based on a previous study (Eliyan et al. in J Mater Eng Perform 24(6):1-8, 2015) and a literature survey, the corrosion reactions of the cathodic reduction, anodic dissolution, and passivation, as well as the interfacial interactions and the chemistry of the corrosion products are illustrated in schematics. The paper provides a visual guide on the corrosion reactions for steel in carbonate solutions based on the available mechanistic details that were reported and are still being investigated in literature.
Krapf, Sebastian; Koslowski, Thorsten; Steinbrecher, Thomas
2010-08-28
DNA Photolyases are light sensitive oxidoreductases present in many organisms that participate in the repair of photodamaged DNA. They are capable of electron transfer between a bound cofactor and a chain of tryptophan amino acid residues. Due to their unique mechanism and important function, photolyases have been subject to intense study in recent times, with both experimental and computational efforts. In this work, we present a novel application of classical molecular dynamics based free energy calculations, combined with quantum mechanical computations, to biomolecular charge transfer. Our approach allows for the determination of all reaction parameters in Marcus' theory of charge transport. We were able to calculate the free energy profile for the movement of a positive charge along protein sidechains involved in the biomolecule's function as well as charge-transfer rates that are in good agreement with experimental results. Our approach to simulate charge-transfer reactions explicitly includes the influence of protein flexibility and solvent dynamics on charge-transfer energetics. As applied here to a biomolecular system of considerable scientific interest, we believe the method to be easily adaptable to the study of charge-transfer phenomena in biochemistry and other fields.
Nonlinear damping calculation in cylindrical gear dynamic modeling
Guilbault, Raynald; Lalonde, Sébastien; Thomas, Marc
2012-04-01
The nonlinear dynamic problem posed by cylindrical gear systems has been extensively covered in the literature. Nonetheless, a significant proportion of the mechanisms involved in damping generation remains to be investigated and described. The main objective of this study is to contribute to this task. Overall, damping is assumed to consist of three sources: surrounding element contribution, hysteresis of the teeth, and oil squeeze damping. The first two contributions are considered to be commensurate with the supported load; for its part however, squeeze damping is formulated using expressions developed from the Reynolds equation. A lubricated impact analysis between the teeth is introduced in this study for the minimum film thickness calculation during contact losses. The dynamic transmission error (DTE) obtained from the final model showed close agreement with experimental measurements available in the literature. The nonlinear damping ratio calculated at different mesh frequencies and torque amplitudes presented average values between 5.3 percent and 8 percent, which is comparable to the constant 8 percent ratio used in published numerical simulations of an equivalent gear pair. A close analysis of the oil squeeze damping evidenced the inverse relationship between this damping effect and the applied load.
Unquenched quark-model calculation of X(3872) electromagnetic decays
Cardoso, Marco [Universidade de Lisboa, Centro de Fisica Teorica de Particulas, Instituto Superior Tecnico, Lisbon (Portugal); Rupp, George [Universidade de Lisboa, Centro de Fisica das Interaccoes Fundamentais, Instituto Superior Tecnico, Lisbon (Portugal); Beveren, Eef van [Universidade de Coimbra, Departamento de Fisica, Centro de Fisica Computacional, Coimbra (Portugal)
2015-01-01
A recent quark-model description of X(3872) as an unquenched 2{sup 3}P{sub 1} c anti c state is generalised by now including all relevant meson.meson configurations, in order to calculate the widths of the experimentally observed electromagnetic decays X(3872) → γJ/ψ and X(3872) → γψ(2S). Interestingly, the inclusion of additional two-meson channels, most importantly D{sup ±}D{sup *-+}, leads to a sizeable increase of the c anti c probability in the total wave function, although the D{sup 0} anti D{sup *0} component remains the dominant one. As for the electromagnetic decays, unquenching strongly reduces the γψ(2S) decay rate; yet it even more sharply enhances the γJ/ψ rate, resulting in a decay ratio compatible with one experimental observation but in slight disagreement with two others. Nevertheless, the results show a dramatic improvement as compared to a quenched calculation with the same confinement force and parameters. Concretely, we obtain Γ (X(3872) → γψ(2S)) = 28.9 keV and Γ (X(3872) → γJ/ψ) = 24.7 keV, with branching ratio R{sub γψ} = 1.17. (orig.)
Investigation of Single Events Upsets in Silicon and GaAs Structures Using Reaction Calculations
1994-09-01
bar kilo pascal (kPa) 1.000 000 X E+2 barn meter2 (m2) 1.000 000 X E-28 British Thermal unit (thermochemical) joule (J) 1.054 350 X E+3 calorie...DISCUSSION - I PARAACTER FT 0 104a 2 PARAMETER FIT ’ 14• EUTRON DATA Proton and heavy ion upset measurement results am 0 PROTON DATA shown in Table H...model: circuits are deliberately designed not to upset in the natural environment at ground level. This environment includes thermal fluctuations as
An Investigation of Model Catalyzed Hydrocarbon Formation Reactions
Tysoe, W. T.
2001-05-02
Work was focused on two areas aimed at understanding the chemistry of realistic catalytic systems: (1) The synthesis and characterization of model supported olefin metathesis catalysts. (2) Understanding the role of the carbonaceous layer present on Pd(111) single crystal model catalysts during reaction.
Model-order reduction of biochemical reaction networks
Rao, Shodhan; Schaft, Arjan van der; Eunen, Karen van; Bakker, Barbara M.; Jayawardhana, Bayu
2013-01-01
In this paper we propose a model-order reduction method for chemical reaction networks governed by general enzyme kinetics, including the mass-action and Michaelis-Menten kinetics. The model-order reduction method is based on the Kron reduction of the weighted Laplacian matrix which describes the gr
Relativistic effects in model calculations of double parton distribution function
Rinaldi, Matteo
2016-01-01
In this paper we consider double parton distribution functions (dPDFs) which are the main non perturbative ingredients appearing in the double parton scattering cross section formula in hadronic collisions. By using recent calculation of dPDFs by means of constituent quark models within the so called Light-Front approach, we investigate the role of relativistic effects on dPDFs. We find, in particular, that the so called Melosh operators, which allow to properly convert the LF spin into the canonical one and incorporate a proper treatment of boosts, produce sizeable effects on dPDFs. We discuss specific partonic correlations induced by these operators in transverse plane which are relevant to the proton structure and study under which conditions these results are stable against variations in the choice of the proton wave function.
Observations, Thermochemical Calculations, and Modeling of Exoplanetary Atmospheres
Blecic, Jasmina
2016-01-01
This dissertation as a whole aims to provide means to better understand hot-Jupiter planets through observing, performing thermochemical calculations, and modeling their atmospheres. We used Spitzer multi-wavelength secondary-eclipse observations and targets with high signal-to-noise ratios, as their deep eclipses allow us to detect signatures of spectral features and assess planetary atmospheric structure and composition with greater certainty. Chapter 1 gives a short introduction. Chapter 2 presents the Spitzer secondary-eclipse analysis and atmospheric characterization of WASP-14b. WASP-14b is a highly irradiated, transiting hot Jupiter. By applying a Bayesian approach in the atmospheric analysis, we found an absence of thermal inversion contrary to theoretical predictions. Chapter 3 describes the infrared observations of WASP-43b Spitzer secondary eclipses, data analysis, and atmospheric characterization. WASP-43b is one of the closest-orbiting hot Jupiters, orbiting one of the coolest stars with a hot Ju...
Quantum plasmonics: from jellium models to ab initio calculations
Varas Alejandro
2016-08-01
Full Text Available Light-matter interaction in plasmonic nanostructures is often treated within the realm of classical optics. However, recent experimental findings show the need to go beyond the classical models to explain and predict the plasmonic response at the nanoscale. A prototypical system is a nanoparticle dimer, extensively studied using both classical and quantum prescriptions. However, only very recently, fully ab initio time-dependent density functional theory (TDDFT calculations of the optical response of these dimers have been carried out. Here, we review the recent work on the impact of the atomic structure on the optical properties of such systems. We show that TDDFT can be an invaluable tool to simulate the time evolution of plasmonic modes, providing fundamental understanding into the underlying microscopical mechanisms.
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 EOSTA model for opacities and EOS calculations
Barshalom, Avraham; Oreg, Joseph
2007-11-01
The EOSTA model developed recently combines the STA and INFERNO models to calculate opacities and EOS on the same footing. The quantum treatment of the plasma continuum and the inclusion of the resulted shape resonances yield a smooth behavior of the EOS and opacity global quantities vs density and temperature. We will describe the combined model and focus on its latest improvements. In particular we have extended the use of the special representation of the relativistic virial theorem to obtain an exact differential equation for the free energy. This equation, combined with a boundary condition at the zero pressure point, serves to advance the LDA EOS results significantly. The method focuses on applicability to high temperature and high density plasmas, warm dens matter etc. but applies at low temperatures as well treating fluids and even solids. Excellent agreement is obtained with experiments covering a wide range of density and temperature. The code is now used to create EOS and opacity databases for the use of hydro-dynamical simulations.
Selection of models to calculate the LLW source term
Sullivan, T.M. (Brookhaven National Lab., Upton, NY (United States))
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.
Thimm, Wulf; Gradert, Christian; Broda, Henning; Wennmohs, Frank; Neese, Frank; Tuczek, Felix
2015-10-05
A series of density functional theory (DFT) calculations on the full [Mo(HIPT)N3N] catalyst are performed to obtain an energy profile of the Schrock cycle. This is a continuation of our earlier investigation of this cycle in which the bulky hexaisopropyterphenyl (HIPT) substituents of the ligand were replaced by hydrogen atoms (Angew. Chem., Int. Ed. 2005, 44, 5639). In an effort to provide a treatment that is as converged as possible from a quantum-chemical point of view, the present study now fully takes the HIPT moieties into account. Moreover, structures and energies are calculated with a near-saturated basis set, leading to models with 280 atoms and 4850 basis functions. Solvent and scalar relativistic effects have been treated using the conductor-like screening model and zeroth-order regular approximation, respectively. Free reaction enthalpies are evaluated using the PBE and B3LYP functionals. A comparison to the available experimental data reveals much better agreement with the experiment than preceding DFT treatments of the Schrock cycle. In particular, free reaction enthalpies of reduction steps and NH3/N2 exchange are now excellently reproduced.
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.
The impact of nuclear mass models on r-process nucleosynthesis network calculations
Vaughan, Kelly
2002-10-01
An insight into understanding various nucleosynthesis processes is via modelling of the process with network calculations. My project focus is r-process network calculations where the r-process is nucleosynthesis via rapid neutron capture thought to take place in high entropy supernova bubbles. One of the main uncertainties of the simulations is the Nuclear Physics input. My project investigates the role that nuclear masses play in the resulting abundances. The code tecode, involves rapid (n,γ) capture reactions in competition with photodisintegration and β decay onto seed nuclei. In order to fully analyze the effects of nuclear mass models on the relative isotopic abundances, calculations were done from the network code, keeping the initial environmental parameters constant throughout. The supernova model investigated by Qian et al (1996) in which two r-processes, of high and low frequency with seed nucleus ^90Se and of fixed luminosity (fracL_ν_e(0)r_7(0)^2 ˜= 8.77), contribute to the nucleosynthesis of the heavier elements. These two r-processes, however, do not contribute equally to the total abundance observed. The total isotopic abundance produced from both events was therefore calculated using equation refabund. Y(H+L) = fracY(H)+fY(L)f+1 applicability of the P-Scheme in relation to the other mass models to the r-process network calculations. 02 Pscheme Aprahamian,A., Gadala-Maria,A. & Cuka,N. 1996, Revista Mexicana de Fisica,42,1 code Surman,R. & Engel,J. 1998, Phys.Rev. C,54,4 thebibliography
The fundamental Diagram of Pedestrian Model with Slow Reaction
Fang, Jun; Hu, Hao; Xu, Zhaohui; Li, Huan
2015-01-01
The slow-to-start models are a classical cellular automata model in simulating vehicle traffic. However, to our knowledge, the slow-to-start effect has not considered in modeling pedestrian dynamic. We verify the similar behavior between pedestrian and vehicle, and propose an new lattice gas (LG) model called the slow reaction (SR) model to describe the pedestrian's delayed reaction in single-file movement. We simulate and reproduce the Seyfried's field experiments at the research centre Julich, and use its empirical data to validate our SR model. We compare the SR model with the standard LG model. We test different probability of slow reaction ps in SR model and found the simulation data of ps=0.3 fit the empirical data best. The RMS error of mean velocity of SR model is smaller than that of standard LG model. In the range of ps=0.1~0.3, our fundamental diagram between velocity and density by simulation coincides with field experiments. The distribution of individual velocity in fundamental diagram in SR mod...
Thermodynamic forward modeling of retrogressive hydration reactions induced by geofluid infiltration
Kuwatani, Tatsu; Toriumi, Mitsuhiro
2017-01-01
We have developed a new methodology for forward analysis of retrogressive hydration (rehydration) reactions by an improved thermodynamic forward modeling technique based on a differential thermodynamic approach (Gibbs' method). Based on natural observations and theoretical considerations, the progress of a rehydration reaction is modeled by incorporating a change in the effective bulk composition on account of the breakdown of the non-equilibrated phase and the amount of water infiltration into the system. Forward analyses of rehydration reactions under greenschist-facies conditions show that (1) the reaction progress of rehydration is proportional to the external water supply, and (2) the mineral compositions of equilibrated minerals are mainly controlled by P- T conditions and are similar to those in the global equilibrium model. Calculated results are in accordance with natural observations of rehydration reactions in greenschist-facies rocks, which supports the validity of the proposed model. The proposed model can be used as a basic forward model for various inversion analyses and numerical simulations and thus to understand the distribution and behavior of geofluids.[Figure not available: see fulltext.
Fahr, Askar; Halpern, Joshua B.; Tardy, Dwight C.
2007-01-01
of C-C and C-H bond ruptures, cyclization, decyclization, and complex decompositions are discussed in terms of energetics and structural properties. The pressure dependence of the product yields were computed and dominant reaction paths in this chemically activated system were determined. Both modeling and experiment suggest that the observed pressure dependence of [1-C4H8]/[C4H10] is due to decomposition of the chemically activated combination adduct 1-C4H8* in which the weaker allylic C-C bond is broken: H2C=CHCH2CH3 yields C3H5 + CH3. This reaction occurs even at moderate pressures of approx.200 Torr (26 kPa) and becomes more significant at lower pressures. The additional products detected at lower pressures are formed from secondary radical-radical reactions involving allyl, methyl, ethyl, and vinyl radicals. The modeling studies have extended the predictions of product distributions to different temperatures (200-700 K) and a wider range of pressures (10(exp -3) - 10(exp 5) Torr). These calculations indicate that the high-pressure [1-C4H8]/[C4H10] yield ratio is 1.3 +/- 0.1.
Bassem Elshahat
2015-09-01
Full Text Available Purpose: Boron neutron capture therapy (BNCT is a promising technique for the treatment of malignant disease targeting organs of the human body. Monte Carlo simulations were carried out to calculate optimum design parameters of an accelerator based beam shaping assembly (BSA for BNCT of brain cancer setup.Methods: Epithermal beam of neutrons were obtained through moderation of fast neutrons from 3H(p,n reaction in a high density polyethylene moderator and a graphite reflector. The dimensions of the moderator and the reflector were optimized through optimization of epithermal / fast neutron intensity ratio as a function of geometric parameters of the setup. Results: The 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. Conclusion: With further improvement in the polyethylene moderator design and brain phantom irradiation arrangement, the setup capabilities can be improved to reach further deep-seated tumor.
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.
Kuechler, Erich R.; Giese, Timothy J.; York, Darrin M.
2016-04-01
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.
[Model calculation to explain the BSE-incidence in Germany].
Oberthür, Radulf C
2004-01-01
The future development of BSE-incidence in Germany is investigated using a simple epidemiological model calculation. Starting point is the development of the incidence of confirmed suspect BSE-cases in Great Britain since 1988, the hitherto known mechanisms of transmission and the measures taken to decrease the risk of transmission as well as the development of the BSE-incidence in Germany obtained from active post mortem laboratory testing of all cattle older then 24 months. The risk of transmission is characterized by the reproduction ratio of the disease. There is a shift in time between the risk of BSE transmission and the BSE incidence caused by the incubation time of more than 4 years. The observed decrease of the incidence in Germany from 2001 to 2003 is not a consequence of the measures taken at the end of 2000 to contain the disease. It can rather be explained by an import of BSE contaminated products from countries with a high BSE incidence in the years 1995/96 being used in calf feeding in Germany. From the future course of the BSE-incidence in Germany after 2003 a quantification of the recycling rate of BSE-infected material within Germany before the end of 2000 will be possible by use of the proposed model if the active surveillance is continued.
Comparative analysis of calculation models of railway subgrade
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.
ALTERNATING DIRECTION FINITE ELEMENT METHOD FOR SOME REACTION DIFFUSION MODELS
江成顺; 刘蕴贤; 沈永明
2004-01-01
This paper is concerned with some nonlinear reaction - diffusion models. To solve this kind of models, the modified Laplace finite element scheme and the alternating direction finite element scheme are established for the system of patrical differential equations. Besides, the finite difference method is utilized for the ordinary differential equation in the models. Moreover, by the theory and technique of prior estimates for the differential equations, the convergence analyses and the optimal L2- norm error estimates are demonstrated.
Relative Binding Free Energy Calculations Applied to Protein Homology Models.
Cappel, Daniel; Hall, Michelle Lynn; Lenselink, Eelke B; Beuming, Thijs; Qi, Jun; Bradner, James; Sherman, Woody
2016-12-27
A significant challenge and potential high-value application of computer-aided drug design is the accurate prediction of protein-ligand binding affinities. Free energy perturbation (FEP) using molecular dynamics (MD) sampling is among the most suitable approaches to achieve accurate binding free energy predictions, due to the rigorous statistical framework of the methodology, correct representation of the energetics, and thorough treatment of the important degrees of freedom in the system (including explicit waters). Recent advances in sampling methods and force fields coupled with vast increases in computational resources have made FEP a viable technology to drive hit-to-lead and lead optimization, allowing for more efficient cycles of medicinal chemistry and the possibility to explore much larger chemical spaces. However, previous FEP applications have focused on systems with high-resolution crystal structures of the target as starting points-something that is not always available in drug discovery projects. As such, the ability to apply FEP on homology models would greatly expand the domain of applicability of FEP in drug discovery. In this work we apply a particular implementation of FEP, called FEP+, on congeneric ligand series binding to four diverse targets: a kinase (Tyk2), an epigenetic bromodomain (BRD4), a transmembrane GPCR (A2A), and a protein-protein interaction interface (BCL-2 family protein MCL-1). We apply FEP+ using both crystal structures and homology models as starting points and find that the performance using homology models is generally on a par with the results when using crystal structures. The robustness of the calculations to structural variations in the input models can likely be attributed to the conformational sampling in the molecular dynamics simulations, which allows the modeled receptor to adapt to the "real" conformation for each ligand in the series. This work exemplifies the advantages of using all-atom simulation methods with
Accurate Holdup Calculations with Predictive Modeling & Data Integration
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
Modified landfill gas generation rate model of first-order kinetics and two-stage reaction
Jiajun CHEN; Hao WANG; Na ZHANG
2009-01-01
This investigation was carried out to establish a new domestic landfill gas (LFG) generation rate model that takes into account the impact ofleachate recirculation. The first-order kinetics and two-stage reaction (FKTSR) model of the LFG generation rate includes mechanisms of the nutrient balance for biochemical reaction in two main stages. In this study, the FKTSR model was modified by the introduction of the outflow function and the organic acid conversion coefficient in order to represent the in-situ condition of nutrient loss through leachate. Laboratory experiments were carried out to simulate the impact of leachate recirculation and verify the modified FKTSR model. The model calibration was then calculated by using the experimental data. The results suggested that the new model was in line with the experimental data. The main parameters of the modified FKTSR model, including the LFG production potential (L0), the reaction rate constant in the first stage (K1), and the reaction rate constant in the second stage (K2) of 64.746 L, 0.202 d-1, and 0.338 d-1,respectively, were comparable to the old ones of 42.069 L,0.231 d-1, and 0.231 d-1. The new model is better able to explain the mechanisms involved in LFG generation.
Body-Fitted Detonation Shock Dynamics and the Pseudo-Reaction-Zone Energy Release Model
Meyer, Chad; Quirk, James; Short, Mark; Chqiuete, Carlos
2016-11-01
Programmed-burn methods are a class of models used to propagate a detonation wave, without the high resolution cost associated with a direct numerical simulation. They separate the detonation evolution calculation into two components: timing and energy release. The timing component is usually calculated with a Detonation Shock Dynamics model, a surface evolution representation that relates the normal velocity of the surface (Dn) to its local curvature. The energy release component must appropriately capture the degree of energy change associated with chemical reaction while simultaneously remaining synchronized with the timing component. The Pseudo-Reaction-Zone (PRZ) model is a reactive burn like energy release model, converting reactants into products, but with a conversion rate that is a function of the DSD surface Dn field. As such, it requires the DSD calculation produce smooth Dn fields, a challenge in complex geometries. We describe a new body-fitted approach to the Detonation Shock Dynamics calculation which produces the required smooth Dn fields, and a method for calibrating the PRZ model such that the rate of energy release remains as synced as possible with the timing component. We show results for slab, rate-stick and arc geometries.
Quantum toy model for black-hole back-reaction
Maia, Clovis
2007-01-01
We propose a simple quantum field theoretical toy model for black hole evaporation and study the back-reaction of Hawking radiation onto the classical background. It turns out that the horizon is also ``pushed back'' in this situation (i.e., the interior region shrinks) but this back-reaction is not caused by energy conservation but by momentum balance. The effective heat capacity and the induced entropy variation can have both signs -- depending on the parameters of the model. PACS: 04.62.+v, 04.70.Dy.
Modelling of chalcopyrite oxidation reactions in the Outokumpu flash smelting process
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)
Accuracy of Reaction Cross Section for Exotic Nuclei in Glauber Model Based on MCMC Diagnostics
Rueter, Keiti; Novikov, Ivan
2017-01-01
Parameters of a nuclear density distribution for an exotic nuclei with halo or skin structures can be determined from the experimentally measured reaction cross-section. In the presented work, to extract parameters such as nuclear size information for a halo and core, we compare experimental data on reaction cross-sections with values obtained using expressions of the Glauber Model. These calculations are performed using a Markov Chain Monte Carlo algorithm. We discuss the accuracy of the Monte Carlo approach and its dependence on k*, the power law turnover point in the discreet power spectrum of the random number sequence and on the lag-1 autocorrelation time of the random number sequence.
Arfeen, Minhajul; Patel, Dhilon S; Abbat, Sheenu; Taxak, Nikhil; Bharatam, Prasad V
2014-10-30
Proguanil, an anti-malarial prodrug, undergoes cytochrome P450 catalyzed biotransformation to the pharmacologically active triazine metabolite (cycloguanil), which inhibits plasmodial dihydrofolate reductase. This cyclization is catalyzed by CYP2C19 and many anti-malarial lead compounds are being designed and synthesized to exploit this pathway. Quantum chemical calculations were performed using the model species (Cpd I for active species of cytochrome and N4-isopropyl-N6-methylbiguanide for proguanil) to elucidate the mechanism of the cyclization pathway. The overall reaction involves the loss of a water molecule, and is exothermic by approximately 55 kcal/mol, and involves a barrier of approximately 17 kcal/mol. The plausible reaction pathway involves the initial H-radical abstraction from the isopropyl group by Cpd I, followed by two alternative paths- (i) oxygen rebound to provide hydroxyl derivative and (ii) loss of additional H-radical to yield 1,3,5-triazatriene, which undergoes cyclization. This study helped in understanding the role of the active species of cytochromes in this important cyclization reaction. Copyright © 2014 Wiley Periodicals, Inc.
Shell model based reaction rates for rp-process nuclei in the mass range A=44-63
Fisker, J L; Görres, J; Langanke, K; Martínez-Pinedo, G; Wiescher, M C
2001-01-01
We have used large-scale shell-model diagonalization calculations to determine the level spectra, proton spectroscopic factors, and electromagnetic transition probabilities for proton rich nuclei in the mass range A=44-63. Based on these results and the available experimental data, we calculated the resonances for proton capture reactions on neutron deficient nuclei in this mass range. We also calculated the direct capture processes on these nuclei in the framework of a Woods-Saxon potential model. Taking into account both resonant and direct contributions, we determined the ground-state proton capture reaction rates for these nuclei under hot hydrogen burning conditions for temperatures between 10 sup 8 and 10 sup 1 sup 0 K. The calculated compound-nucleus level properties and the reaction rates are presented here; the rates are also available in computer-readable format from the authors.
Groundwater flow modelling under ice sheet conditions. Scoping calculations
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
Tamiya, K.; Tamagaki, R.
1981-10-01
Results obtained by applying a formulation based on the reaction matrix theory developed in I are given. Calculations by making use of a modified realistic potential, the Reid soft-core potential with the OPEP-part enhanced due to the isobar (Δ)-mixing, show that the transition to the [ALS] phase of quasi-neutrons corresponding to a typical π0 condensation occurs in the region of (2 ˜ 3) times the nuclear density. The most important ingredients responsible for this transition are the growth of the attractive 3P2 + 3F2 contribution mainly from the spin-parallel pairs in the same leyers and the reduction of the repulsive 3P1 contribution mainly from the spin-antiparallel pairs in the nearest layers; these mainfest themselves as the [ALS]-type localization develops. Properties of the matter under the new phase thus obtained such as the shape of the Fermi surface and the effective mass are discussed.
Modelling population growth with delayed nonlocal reaction in 2-dimensions.
Liang, Dong; Wu, Jianhong; Zhang, Fan
2005-01-01
In this paper, we consider the population growth of a single species living in a two-dimensional spatial domain. New reaction-difusion equation models with delayed nonlocal reaction are developed in two-dimensional bounded domains combining diferent boundary conditions. The important feature of the models is the reflection of the joint efect of the difusion dynamics and the nonlocal maturation delayed efect. We consider and ana- lyze numerical solutions of the mature population dynamics with some wellknown birth functions. In particular, we observe and study the occurrences of asymptotically stable steady state solutions and periodic waves for the two-dimensional problems with nonlocal delayed reaction. We also investigate numerically the efects of various parameters on the period, the peak and the shape of the periodic wave as well as the shape of the asymptotically stable steady state solution.
Rodríguez-Kessler, P. L., E-mail: peter.rodriguez@ipicyt.edu.mx [Instituto Potosino de Investigación Científica y Tecnológica, San Luis Potosí 78216 (Mexico); Rodríguez-Domínguez, A. R. [Instituto de Física, Universidad Autónoma de San Luis Potosí, San Luis Potosí 78000 (Mexico)
2015-11-14
Size and structure effects on the oxygen reduction reaction on Pt{sub N} clusters with N = 12–13 atoms have been investigated using periodic density functional theory calculations with the generalized gradient approximation. To describe the catalytic activity, we calculated the O and OH adsorption energies on the cluster surface. The oxygen binding on the 3-fold hollow sites on stable Pt{sub 12−13} cluster models resulted more favorable for the reaction with O, compared with the Pt{sub 13}(I{sub h}) and Pt{sub 55}(I{sub h}) icosahedral particles, in which O binds strongly. However, the rate-limiting step resulted in the removal of the OH species due to strong adsorptions on the vertex sites, reducing the utility of the catalyst surface. On the other hand, the active sites of Pt{sub 12−13} clusters have been localized on the edge sites. In particular, the OH adsorption on a bilayer Pt{sub 12} cluster is the closest to the optimal target; with 0.0-0.2 eV weaker than the Pt(111) surface. However, more progress is necessary to activate the vertex sites of the clusters. The d-band center of Pt{sub N} clusters shows that the structural dependence plays a decisive factor in the cluster reactivity.
Application of diffusion-reaction equations to model carious lesion progress
Lewandowska, Katarzyna D.; Kosztołowicz, Tadeusz
2012-04-01
Nonlinear equations that describe the diffusion-reaction process with one static and one mobile substance are used to model a carious lesion process. The system under consideration consists of two initially separated substances A (an acid causing caries) and C (a static enamel mineral) which react chemically according to the formula A+C→0̸(inert). The so-called surface layer, which is formed in this process and in which chemical reactions can be neglected, is also included in this model. Changes in the substance concentrations are calculated approximately using the perturbation method. We show that the experimental data on the enamel mineral concentrations are well described by the analytical solutions of the diffusion-reaction equations.
Lü, Hongliang; Boilley, David; Abe, Yasuhisa; Shen, Caiwan
2016-09-01
Background: Synthesis of superheavy 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 propose a general framework based upon uncertainty analysis in the hope of constraining fusion models. Method: To quantify uncertainty associated with the formation probability, we propose to propagate uncertainties in data and parameters using the Monte Carlo method in combination with a cascade code called kewpie2, with the aim of determining the associated uncertainty, namely the 95 % confidence interval. We also investigate the impact of different models or options, which cannot be modeled by continuous probability distributions, on the final results. An illustrative example is presented in detail and then a systematic study is carried out for a selected set of cold-fusion reactions. Results: It is rigorously shown that, at the 95 % confidence level, the total uncertainty of the empirical formation probability appears comparable to the discrepancy between calculated values. Conclusions: The results obtained from the present study provide direct evidence for predictive limitations of the existing fusion-evaporation models. It is thus necessary to find other ways to assess such models for the purpose of establishing a more reliable reaction theory, which is expected to guide future experiments on the production of superheavy elements.
Full waveform modelling and misfit calculation using the VERCE platform
Garth, Thomas; Spinuso, Alessandro; Casarotti, Emanuele; Magnoni, Federica; Krischner, Lion; Igel, Heiner; Schwichtenberg, Horst; Frank, Anton; Vilotte, Jean-Pierre; Rietbrock, Andreas
2016-04-01
simulated and recorded waveforms, enabling seismologists to specify and steer their misfit analyses using existing python tools and libraries such as Pyflex and the dispel4py data-intensive processing library. All these processes, including simulation, data access, pre-processing and misfit calculation, are presented to the users of the gateway as dedicated and interactive workspaces. The VERCE platform can also be used to produce animations of seismic wave propagation through the velocity model, and synthetic shake maps. We demonstrate the functionality of the VERCE platform with two case studies, using the pre-loaded velocity model and mesh for Chile and Northern Italy. It is envisioned that this tool will allow a much greater range of seismologists to access these full waveform inversion tools, and aid full waveform tomographic and source inversion, synthetic shake map production and other full waveform applications, in a wide range of tectonic settings.
MATLAB在反应工程计算中的应用%Application of MATLAB in Reaction Engineering Calculation
宋颖韬; 党明岩
2012-01-01
反应工程计算复杂,常需采用数值方法求解。文中以MATLAB为编程语言,将计算机辅助计算应用于反应工程问题求解,并列举典型实例。实践表明,基于MATLAB的计算机辅助计算引入课程的教学中可为学生理解课程内容和解答习题提供方便,并有助于调动学生的学习兴趣,提高其计算机应用能力。%Numerical method was often used to deal with the complex problems in reaction engineering.Several application examples in actual reaction engineering were presented and solved with the compute program complier by MATLAB.The practice showed that the introduction of computer-aided calculating based on MATLAB could facilitate effectively the understanding and answering to exercises for students.The learning interest and computer application capability were also improved dramatically.
Coarse grained model for calculating the ion mobility of hydrocarbons
Kuroboshi, Y.; Takemura, K.
2016-12-01
Hydrocarbons are widely used as insulating compounds. However, their fundamental characteristics in conduction phenomena are not completely understood. A great deal of effort is required to determine reasonable ionic behavior from experiments because of their complicated procedures and tight controls of the temperature and the purity of the liquids. In order to understand the conduction phenomena, we have theoretically calculated the ion mobilities of hydrocarbons and investigated their characteristics using the coarse grained model in molecular dynamics simulations. We assumed a molecule of hydrocarbons to be a bead and simulated its dependence on the viscosity, electric field, and temperature. Furthermore, we verified the suitability of the conformation, scale size, and long-range interactions for the ion mobility. The results of the simulations show that the ion mobility values agree reasonably well with the values from Walden's rule and depend on the viscosity but not on the electric field. The ion mobility and self-diffusion coefficient exponentially increase with increasing temperature, while the activation energy decreases with increasing molecular size. These values and characteristics of the ion mobility are in reasonable agreement with experimental results. In the future, we can understand not only the ion mobilies of hydrocarbons in conduction, but also we can predict general phenomena in electrochemistry with molecular dynamics simulations.
MCNPX Cosmic Ray Shielding Calculations with the NORMAN Phantom Model
James, Michael R.; Durkee, Joe W.; McKinney, Gregg; Singleterry Robert
2008-01-01
The United States is planning manned lunar and interplanetary missions in the coming years. Shielding from cosmic rays is a critical aspect of manned spaceflight. These ventures will present exposure issues involving the interplanetary Galactic Cosmic Ray (GCR) environment. GCRs are comprised primarily of protons (approx.84.5%) and alpha-particles (approx.14.7%), while the remainder is comprised of massive, highly energetic nuclei. The National Aeronautics and Space Administration (NASA) Langley Research Center (LaRC) has commissioned a joint study with Los Alamos National Laboratory (LANL) to investigate the interaction of the GCR environment with humans using high-fidelity, state-of-the-art computer simulations. The simulations involve shielding and dose calculations in order to assess radiation effects in various organs. The simulations are being conducted using high-resolution voxel-phantom models and the MCNPX[1] Monte Carlo radiation-transport code. Recent advances in MCNPX physics packages now enable simulated transport over 2200 types of ions of widely varying energies in large, intricate geometries. We report here initial results obtained using a GCR spectrum and a NORMAN[3] phantom.
Radiative capture reaction for 17Ne formation within a full three-body model
Casal, J.; Garrido, E.; de Diego, R.; Arias, J. M.; Rodríguez-Gallardo, M.
2016-11-01
Background: The breakout from the hot Carbon-Nitrogen-Oxigen (CNO) cycles can trigger the rp-process in type I x-ray bursts. In this environment, a competition between 15O(α ,γ )19Ne and the two-proton capture reaction 15O(2 p ,γ )17Ne is expected. Purpose: Determine the three-body radiative capture reaction rate for 17Ne formation including sequential and direct, resonant and nonresonant contributions on an equal footing. Method: Two different discretization methods have been applied to generate 17Ne states in a full three-body model: the analytical transformed harmonic oscillator method and the hyperspherical adiabatic expansion method. The binary p -15O interaction has been adjusted to reproduce the known spectrum of the unbound 16F nucleus. The dominant E 1 contributions to the 15O(2 p ,γ )17Ne reaction rate have been calculated from the inverse photodissociation process. Results: Three-body calculations provide a reliable description of 17Ne states. The agreement with the available experimental data on 17Ne is discussed. It is shown that the 15O(2 p ,γ )17Ne reaction rates computed within the two methods agree in a broad range of temperatures. The present calculations are compared with a previous theoretical estimation of the reaction rate. Conclusions: It is found that the full three-body model provides a reaction rate several orders of magnitude larger than the only previous estimation. The implications for the rp-process in type I x-ray bursts should be investigated.
A Multiple Reaction Modelling Framework for Microbial Electrochemical Technologies
Oyetunde, Tolutola; Sarma, Priyangshu M.; Ahmad, Farrukh; Rodríguez, Jorge
2017-01-01
A mathematical model for the theoretical evaluation of microbial electrochemical technologies (METs) is presented that incorporates a detailed physico-chemical framework, includes multiple reactions (both at the electrodes and in the bulk phase) and involves a variety of microbial functional groups. The model is applied to two theoretical case studies: (i) A microbial electrolysis cell (MEC) for continuous anodic volatile fatty acids (VFA) oxidation and cathodic VFA reduction to alcohols, for which the theoretical system response to changes in applied voltage and VFA feed ratio (anode-to-cathode) as well as membrane type are investigated. This case involves multiple parallel electrode reactions in both anode and cathode compartments; (ii) A microbial fuel cell (MFC) for cathodic perchlorate reduction, in which the theoretical impact of feed flow rates and concentrations on the overall system performance are investigated. This case involves multiple electrode reactions in series in the cathode compartment. The model structure captures interactions between important system variables based on first principles and provides a platform for the dynamic description of METs involving electrode reactions both in parallel and in series and in both MFC and MEC configurations. Such a theoretical modelling approach, largely based on first principles, appears promising in the development and testing of MET control and optimization strategies. PMID:28054959
Neutrino nucleus reactions within the GiBUU model
Lalakulich, O; Mosel, U
2011-01-01
The GiBUU model, which implements all reaction channels relevant at medium neutrino energy, is used to investigate the neutrino and antineutrino scattering on iron. Results for integrated cross sections are compared with NOMAD and MINOS data. It is shown, that final state interaction can noticeably change the spectra of the outgoing hadrons. Predictions for the Miner$\
Modeling of calcium-based sorbent reactions with sulfur dioxide
Tomanović Ivan
2015-01-01
Full Text Available A mathematical model of calcium sorbent reactions for simulation of sulfur dioxide reduction from pulverized coal combustion fl e gasses is developed, implemented within numerical code and validated against available measurements under controlled conditions. The model attempts to closely resemble reactions of calcination, sintering and sulfation, occurring during the sorbent particles motion in the furnace. The sulfation is based on PSSM (Partially Sintered Spheres Model, coupled with simulated particle calcination and sintering. Complex geometry of the particle is taken into account, with the assumption that it consists of spherical grains in contact with each other. Numerical simulations of drop down tube reactors were performed for both CaCO3 and Ca(OH2 sorbent particles and results were compared with available experimental data from literature. The sorbent reactions model will be further used for simulations of desulfurization reactions in turbulent gas-particle flow under coalcombustion conditions. [Projekat Ministarstva nauke Republike Srbije, br. TR-33018: Increase in energy and ecology efficiency of processes in pulverized coal-fired furnace and optimization of utility steam boiler air preheater by using in-house developed software tools
Python framework for kinetic modeling of electronically excited reaction pathways
Verboncoeur, John; Parsey, Guy; Guclu, Yaman; Christlieb, Andrew
2012-10-01
The use of plasma energy to enhance and control the chemical reactions during combustion, a technology referred to as ``plasma assisted combustion'' (PAC), can result in a variety of beneficial effects: e.g. stable lean operation, pollution reduction, and wider range of p-T operating conditions. While experimental evidence abounds, theoretical understanding of PAC is at best incomplete, and numerical tools still lack in reliable predictive capabilities. In the context of a joint experimental-numerical effort at Michigan State University, we present here an open-source modular Python framework dedicated to the dynamic optimization of non-equilibrium PAC systems. Multiple sources of experimental reaction data, e.g. reaction rates, cross-sections and oscillator strengths, are used in order to quantify the effect of data uncertainty and limiting assumptions. A collisional-radiative model (CRM) is implemented to organize reactions by importance and as a potential means of measuring a non-Maxwellian electron energy distribution function (EEDF), when coupled to optical emission spectroscopy data. Finally, we explore scaling laws in PAC parameter space using a kinetic global model (KGM) accelerated with CRM optimized reaction sequences and sparse stiff integrators.
Cohabitation reaction-diffusion model for virus focal infections
Amor, Daniel R.; Fort, Joaquim
2014-12-01
The propagation of virus infection fronts has been typically modeled using a set of classical (noncohabitation) reaction-diffusion equations for interacting species. However, for some single-species systems it has been recently shown that noncohabitation reaction-diffusion equations may lead to unrealistic descriptions. We argue that previous virus infection models also have this limitation, because they assume that a virion can simultaneously reproduce inside a cell and diffuse away from it. For this reason, we build a several-species cohabitation model that does not have this limitation. Furthermore, we perform a sensitivity analysis for the most relevant parameters of the model, and we compare the predicted infection speed with observed data for two different strains of the T7 virus.
A priori modeling of chemical reactions on computational grid platforms: Workflows and data models
Rampino, S., E-mail: ser_ram@dyn.unipg.it [Dipartimento di Chimica, Universita degli Studi di Perugia, Via Elce di Sotto 8, 06123 Perugia (Italy); Monari, A. [SRSMC-Equipe de Chimie et Biochimie Theoriques, Nancy-Universite et CNRS, Bp70239 Boulevard des Aiguilettes, 54506 Vandoeuvre-les-Nancy Cedex (France); Rossi, E. [CINECA, Via Manganelli 6/3, 40033 Casalecchio di Reno, Bologna (Italy); Evangelisti, S. [Laboratoire de Chimie et de Physique Quantiques, Universite Paul Sabatier Toulouse III et CNRS, 118 Route de Narbonne, 31062 Toulouse Cedex 4 (France); Lagana, A. [Dipartimento di Chimica, Universita degli Studi di Perugia, Via Elce di Sotto 8, 06123 Perugia (Italy)
2012-04-04
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: Black-Right-Pointing-Pointer The grid based GEMS simulator accurately models small chemical systems. Black-Right-Pointing-Pointer Q5Cost and D5Cost file formats provide interoperability in the workflow. Black-Right-Pointing-Pointer Benchmark runs on H + H{sub 2} highlight the Grid empowering. Black-Right-Pointing-Pointer O + O{sub 2} and N + N{sub 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{sub 2}, N + N{sub 2} and O + O{sub 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 calculation for the reaction of H with Si2H6 using the variational transition state theory
ZHANG; Qingzhu
2001-01-01
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Welsch, Ralph, E-mail: rwelsch@uni-bielefeld.de; Manthe, Uwe, E-mail: uwe.manthe@uni-bielefeld.de [Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstr. 25, D-33615 Bielefeld (Germany)
2015-02-14
Initial state-selected reaction probabilities of the H + CH{sub 4} → H{sub 2} + CH{sub 3} reaction are calculated in full and reduced dimensionality on a recent neural network potential [X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373 (2014)]. The quantum dynamics calculation employs the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach and rigorously studies the reaction for vanishing total angular momentum (J = 0). The calculations investigate the accuracy of the neutral network potential and study the effect resulting from a reduced-dimensional treatment. Very good agreement is found between the present results obtained on the neural network potential and previous results obtained on a Shepard interpolated potential energy surface. The reduced-dimensional calculations only consider motion in eight degrees of freedom and retain the C{sub 3v} symmetry of the methyl fragment. Considering reaction starting from the vibrational ground state of methane, the reaction probabilities calculated in reduced dimensionality are moderately shifted in energy compared to the full-dimensional ones but otherwise agree rather well. Similar agreement is also found if reaction probabilities averaged over similar types of vibrational excitation of the methane reactant are considered. In contrast, significant differences between reduced and full-dimensional results are found for reaction probabilities starting specifically from symmetric stretching, asymmetric (f{sub 2}-symmetric) stretching, or e-symmetric bending excited states of methane.
Welsch, Ralph; Manthe, Uwe
2015-02-14
Initial state-selected reaction probabilities of the H + CH4 → H2 + CH3 reaction are calculated in full and reduced dimensionality on a recent neural network potential [X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373 (2014)]. The quantum dynamics calculation employs the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach and rigorously studies the reaction for vanishing total angular momentum (J = 0). The calculations investigate the accuracy of the neutral network potential and study the effect resulting from a reduced-dimensional treatment. Very good agreement is found between the present results obtained on the neural network potential and previous results obtained on a Shepard interpolated potential energy surface. The reduced-dimensional calculations only consider motion in eight degrees of freedom and retain the C3v symmetry of the methyl fragment. Considering reaction starting from the vibrational ground state of methane, the reaction probabilities calculated in reduced dimensionality are moderately shifted in energy compared to the full-dimensional ones but otherwise agree rather well. Similar agreement is also found if reaction probabilities averaged over similar types of vibrational excitation of the methane reactant are considered. In contrast, significant differences between reduced and full-dimensional results are found for reaction probabilities starting specifically from symmetric stretching, asymmetric (f2-symmetric) stretching, or e-symmetric bending excited states of methane.
Welsch, Ralph; Manthe, Uwe
2015-02-01
Initial state-selected reaction probabilities of the H + CH4 → H2 + CH3 reaction are calculated in full and reduced dimensionality on a recent neural network potential [X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373 (2014)]. The quantum dynamics calculation employs the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach and rigorously studies the reaction for vanishing total angular momentum (J = 0). The calculations investigate the accuracy of the neutral network potential and study the effect resulting from a reduced-dimensional treatment. Very good agreement is found between the present results obtained on the neural network potential and previous results obtained on a Shepard interpolated potential energy surface. The reduced-dimensional calculations only consider motion in eight degrees of freedom and retain the C3v symmetry of the methyl fragment. Considering reaction starting from the vibrational ground state of methane, the reaction probabilities calculated in reduced dimensionality are moderately shifted in energy compared to the full-dimensional ones but otherwise agree rather well. Similar agreement is also found if reaction probabilities averaged over similar types of vibrational excitation of the methane reactant are considered. In contrast, significant differences between reduced and full-dimensional results are found for reaction probabilities starting specifically from symmetric stretching, asymmetric (f2-symmetric) stretching, or e-symmetric bending excited states of methane.
Cross sections of proton- and neutron-induced reactions by the Liège intranuclear cascade model
Chen, Jian; Dong, Tiekuang; Ren, Zhongzhou
2016-06-01
The purpose of the paper is mainly to test the validity of the Liège intranuclear cascade (INCL) model in calculating the cross sections of proton-induced reactions for cosmogenic nuclei using the newly compiled database of proton cross sections. The model calculations of 3He display the rising tendency of cross sections with the increase of energy, in accordance with the experimental data. Meanwhile, the differences between the theoretical results and experimental data of production cross sections (10Be and 26Al) are generally within a factor of 3, meaning that the INCL model works quite well for the proton-induced reactions. Based on the good agreement, we predict the production cross sections of 26Al from reactions n + 27Al, n + 28Si, and n + 40Ca and those of 10Be from reactions n + 16O and n + 28Si. The results also show a good agreement with a posteriori excitation functions.
Wiberg, Kenneth B
2014-11-21
The properties and reactions of compounds in which the O of dimethyl ether or acetone has been replaced by NH, PH, or AsH have been studied computationally using CBS-QB3, CBS-APNO, G4, and W1BD. The properties include the bond dissociation energies and ionization potentials, and the reactions include those with with protons, methyl cations, and lithium cations. The effect on keto-enol equilibria also was examined. In all cases there was good agreement with the available experimental data. The agreement between these methods suggests that the least computationally costly model (CBS-QB3) should be of general use in studying organic compounds. The double-bond dissociation enthalpies of CH2═XHn were linearly related to those of the corresponding CH3-XHn+1 single bonds with a slope of 2.5. With the exception of C-C, the order corresponded to the electronegativity of X, suggesting that the differences are largely determined by internal Coulombic interactions. The differences in the electronegativities of the heteroatoms are largely responsible for the differences in the properties and reactions. Oxygen has a significantly higher electronegativity than the others, and as a result, the oxygen-substituted compounds are often different than the others.
Modeling of hydrogen evolution reaction on the surface of GaInP2
Choi, Woon Ih; Wood, Brandon; Schwegler, Eric; Ogitsu, Tadashi
2012-02-01
GaInP2 is promising candidate material for hydrogen production using sunlight. It reduces solvated proton into hydrogen molecule using light-induced excited electrons in the photoelectrochemical cell. However, it is challenging to model hydrogen evolution reaction (HER) using first-principles molecular dynamics. Instead, we use Anderson-Newns model and generalized solvent coordinate in Marcus-Hush theory to describe adiabatic free energy surface of HER. Model parameters are fitted from the DFT calculations. We model Volmer-Heyrovsky reaction path on the surfaces of CuPt phase of GaInP2. We also discuss effects of surface oxide and catalyst atoms that exist on top of bare surfaces in experimental circumstances.
Complex reaction noise in a molecular quasispecies model
Hochberg, David; Zorzano, María-Paz; Morán, Federico
2006-05-01
We have derived exact Langevin equations for a model of quasispecies dynamics. The inherent multiplicative reaction noise is complex and its statistical properties are specified completely. The numerical simulation of the complex Langevin equations is carried out using the Cholesky decomposition for the noise covariance matrix. This internal noise, which is due to diffusion-limited reactions, produces unavoidable spatio-temporal density fluctuations about the mean field value. In two dimensions, this noise strictly vanishes only in the perfectly mixed limit, a situation difficult to attain in practice.
Entropy in spin foam models: the statistical calculation
Garcia-Islas, J Manuel, E-mail: jmgislas@leibniz.iimas.unam.m [Instituto de Investigaciones en Matematicas Aplicadas y en Sistemas, Universidad Nacional Autonoma de Mexico, UNAM, A. Postal 20-726, 01000, Mexico DF (Mexico)
2010-07-21
Recently an idea for computing the entropy of black holes in the spin foam formalism has been introduced. Particularly complete calculations for the three-dimensional Euclidean BTZ black hole were performed. The whole calculation is based on observables living at the horizon of the black hole universe. Departing from this idea of observables living at the horizon, we now go further and compute the entropy of the BTZ black hole in the spirit of statistical mechanics. We compare both calculations and show that they are very interrelated and equally valid. This latter behaviour is certainly due to the importance of the observables.
BlenX-based compositional modeling of complex reaction mechanisms
Zámborszky, Judit; 10.4204/EPTCS.19.6
2010-01-01
Molecular interactions are wired in a fascinating way resulting in complex behavior of biological systems. Theoretical modeling provides a useful framework for understanding the dynamics and the function of such networks. The complexity of the biological networks calls for conceptual tools that manage the combinatorial explosion of the set of possible interactions. A suitable conceptual tool to attack complexity is compositionality, already successfully used in the process algebra field to model computer systems. We rely on the BlenX programming language, originated by the beta-binders process calculus, to specify and simulate high-level descriptions of biological circuits. The Gillespie's stochastic framework of BlenX requires the decomposition of phenomenological functions into basic elementary reactions. Systematic unpacking of complex reaction mechanisms into BlenX templates is shown in this study. The estimation/derivation of missing parameters and the challenges emerging from compositional model buildin...
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.
A model study of sequential enzyme reactions and electrostatic channeling.
Eun, Changsun; Kekenes-Huskey, Peter M; Metzger, Vincent T; McCammon, J Andrew
2014-03-14
We study models of two sequential enzyme-catalyzed reactions as a basic functional building block for coupled biochemical networks. We investigate the influence of enzyme distributions and long-range molecular interactions on reaction kinetics, which have been exploited in biological systems to maximize metabolic efficiency and signaling effects. Specifically, we examine how the maximal rate of product generation in a series of sequential reactions is dependent on the enzyme distribution and the electrostatic composition of its participant enzymes and substrates. We find that close proximity between enzymes does not guarantee optimal reaction rates, as the benefit of decreasing enzyme separation is countered by the volume excluded by adjacent enzymes. We further quantify the extent to which the electrostatic potential increases the efficiency of transferring substrate between enzymes, which supports the existence of electrostatic channeling in nature. Here, a major finding is that the role of attractive electrostatic interactions in confining intermediate substrates in the vicinity of the enzymes can contribute more to net reactive throughput than the directional properties of the electrostatic fields. These findings shed light on the interplay of long-range interactions and enzyme distributions in coupled enzyme-catalyzed reactions, and their influence on signaling in biological systems.
Modelling of structural effects on chemical reactions in turbulent flows
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.
An internally consistent inverse model to calculate ridge-axis hydrothermal fluxes
Coogan, L. A.; Dosso, S.
2010-12-01
Fluid and chemical fluxes from high-temperature, on-axis, hydrothermal systems at mid-ocean ridges have been estimated in a number of ways. These generally use simple mass balances based on either vent fluid compositions or the compositions of altered sheeted dikes. Here we combine these approaches in an internally consistent model. Seawater is assumed to enter the crust and react with the sheeted dike complex at high temperatures. Major element fluxes for both the rock and fluid are calculated from balanced stoichiometric reactions. These reactions include end-member components of the minerals plagioclase, pyroxene, amphibole, chlorite and epidote along with pure anhydrite, quartz, pyrite, pyrrhotite, titanite, magnetite, ilmenite and ulvospinel and the fluid species H2O, Mg2+, Ca2+, Fe2+, Na+, Si4+, H2S, H+ and H2. Trace element abundances (Li, B, K, Rb, Cs, Sr, Ba, U, Tl, Mn, Cu, Zn, Co, Ni, Pb and Os) and isotopic ratios (Li, B, O, Sr, Tl, Os) are calculated from simple mass balance of a fluid-rock reaction. A fraction of the Cu, Zn, Pb, Co, Ni, Os and Mn in the fluid after fluid-rock reaction is allowed to precipitate during discharge before the fluid reaches the seafloor. S-isotopes are tied to mineralogical reactions involving S-bearing phases. The free parameters in the model are the amounts of each mineralogical reaction that occurs, the amounts of the metals precipitated during discharge, and the water-to-rock ratio. These model parameters, and their uncertainties, are constrained by: (i) mineral abundances and mineral major element compositions in altered dikes from ODP Hole 504B and the Pito and Hess Deep tectonic windows (EPR crust); (ii) changes in dike bulk-rock trace element and isotopic compositions from these locations relative to fresh MORB glass compositions; and (iii) published vent fluid compositions from basalt-hosted high-temperature ridge axis hydrothermal systems. Using a numerical inversion algorithm, the probability density of different
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...
Ivascu, M.; Avrigeanu, M.; Avrigeanu, V.
1986-01-01
Calculated data are presented on (n,p), (n,n'p) and (n,2n) reaction cross sections for stable titanium isotopes in the energy range from threshold up to 20 MeV. An improved preequilibrium approach, allowing a unitary use of preequilibrium and equilibrium emission parameters, has increased the agreement between calculated and experimental cross sections.
Shin, Jae Hong; Chung, Yongsug; Park, Joo Hyun
2017-02-01
The refractory-slag-metal-inclusion multiphase reaction model was developed by integrating the refractory-slag, slag-metal, and metal-inclusion elementary reactions in order to predict the evolution of inclusions during the secondary refining processes. The mass transfer coefficient in the metal and slag phase, and the mass transfer coefficient of MgO in the slag were employed in the present multiphase reactions modeling. The "Effective Equilibrium Reaction Zone (EERZ) Model" was basically employed. In this model, the reaction zone volume per unit step for metal and slag phase, which is dependent on the `effective reaction zone depth' in each phase, should be defined. Thus, we evaluated the effective reaction zone depth from the mass transfer coefficient in metal and slag phase at 1873 K (1600 °C) for the desulfurization reaction which was measured in the present study. Because the dissolution rate of MgO from the refractory to slag phase is one of the key factors affecting the slag composition, the mass transfer coefficient of MgO in the ladle slag was also experimentally determined. The calculated results for the variation of the composition of slag and molten steel as a function of reaction time were in good agreement with the experimental results. The MgAl2O4 spinel inclusion was observed at the early to middle stage of the reaction, whereas the liquid oxide inclusion was mainly observed at the final stage of the refining reaction. The content of CaO sharply increased, and the SiO2 content increased mildly with the increasing reaction time, while the content of Al2O3 in the inclusion drastically decreased. Even though there is slight difference between the calculated and measured results, the refractory-slag-metal multiphase reaction model constructed in the present study exhibited a good predictability of the inclusion evolution during ladle refining process.
Spallation reactions. A successful interplay between modeling and applications
David, J -C
2015-01-01
The spallation reactions are a type of nuclear reaction which occur in space by interaction of the cosmic rays with interstellar bodies. The first spallation reactions induced with an accelerator took place in 1947 at the Berkeley cyclotron (University of California) with 200 MeV deuterons and 400 MeV alpha beams. They highlighted the multiple emission of neutrons and charged particles and the production of a large number of residual nuclei far different from the target nuclei. The same year R. Serber describes the reaction in two steps: a first and fast one with high-energy particle emission leading to an excited remnant nucleus, and a second one, much slower, the de-excitation of the remnant. In 2010 IAEA organized a worskhop to present the results of the most widely used spallation codes within a benchmark of spallation models. If one of the goals was to understand the deficiencies, if any, in each code, one remarkable outcome points out the overall high-quality level of some models and so the great improv...
Description of the proton and neutron radiative capture reactions in the Gamow shell model
Fossez, K; Płoszajczak, M; Jaganathen, Y
2015-01-01
We formulate the Gamow shell model (GSM) in coupled-channel (CC) representation for the description of proton/neutron radiative capture reactions and present the first application of this new formalism for the calculation of cross-sections in mirror reactions 7Be(p,gamma)8B and 7Li(n,gamma)8Li. The GSM-CC formalism is applied to a translationally-invariant Hamiltonian with an effective finite-range two-body interaction. Reactions channels are built by GSM wave functions for the ground state 3/2- and the first excited state 1/2- of 7Be/7Li and the proton/neutron wave function expanded in different partial waves.
A simple model for lamellar peritectic coupled growth with peritectic reaction
2007-01-01
The lamellar peritectic coupled growth in Fe-Ni peritectic system was investigated using the equilibrium Boettinger-Jackson-Hunt model.It was found that the slope of the undercooling vs.lamellar spacing is very near zero around the minimum overheating,and the coupled growth can exist under this condition even if the slope of the undercooling vs.lamellar spacing curve is slightly smaller than zero.In addition,the peritectic reaction can never reach completion during the peritectic coupled growth.So the equilibrium peritectic coupled growth was modified by considering the incompletion of the peritectic reaction.It was shown that when the fractions of the peritectic reaction reach 60%-80% completion,the calculated undercooling vs.lamellar spacing curves agree well with the experimental obser-vations in the directionally solidified Fe-Ni alloys.
Takahashi, Takahiro; Nakai, Hiroyuki; Kinpara, Hiroki; Ema, Yoshinori
2011-09-01
The identification of appropriate reaction models is very helpful for developing chemical vapor deposition (CVD) processes. In this study, we have developed an automatic system to model reaction mechanisms in the CVD processes by analyzing the experimental results, which are cross-sectional shapes of the deposited films on substrates with micrometer- or nanometer-sized trenches. We designed the inference engine to model the reaction mechanism in the system by the use of real-coded genetic algorithms (RCGAs). We studied the dependence of the system performance on two methods using simple genetic algorithms (SGAs) and the RCGAs; the one involves the conventional GA operators and the other involves the blend crossover operator (BLX-alpha). Although we demonstrated that the systems using both the methods could successfully model the reaction mechanisms, the RCGAs showed the better performance with respect to the accuracy and the calculation cost for identifying the models.
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.
Jacob, Christoph R; Neugebauer, Johannes; Jensen, Lasse; Visscher, Lucas
2006-05-28
We investigate the performance of two discrete solvent models in connection with density functional theory (DFT) for the calculation of molecular properties. In our comparison we include the discrete reaction field (DRF) model, a combined quantum mechanics and molecular mechanics (QM/MM) model using a polarizable force field, and the frozen-density embedding (FDE) scheme. We employ these solvent models for ground state properties (dipole and quadrupole moments) and response properties (electronic excitation energies and frequency-dependent polarizabilities) of a water molecule in the liquid phase. It is found that both solvent models agree for ground state properties, while there are significant differences in the description of response properties. The origin of these differences is analyzed in detail and it is found that they are mainly caused by a different description of the ground state molecular orbitals of the solute. In addition, for the calculation of the polarizabilities, the inclusion of the response of the solvent to the polarization of the solute becomes important. This effect is included in the DRF model, but is missing in the FDE scheme. A way of including it in FDE calculations of the polarizabilities using finite field calculations is demonstrated.
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].
Wong, Kin-Yiu; Xu, Yuqing; York, Darrin M
2014-06-30
Detailed understandings of the reaction mechanisms of RNA catalysis in various environments can have profound importance for many applications, ranging from the design of new biotechnologies to the unraveling of the evolutionary origin of life. An integral step in the nucleolytic RNA catalysis is self-cleavage of RNA strands by 2'-O-transphosphorylation. Key to elucidating a reaction mechanism is determining the molecular structure and bonding characteristics of transition state. A direct and powerful probe of transition state is measuring isotope effects on biochemical reactions, particularly if we can reproduce isotope effect values from quantum calculations. This article significantly extends the scope of our previous joint experimental and theoretical work in examining isotope effects on enzymatic and nonenzymatic 2'-O-transphosphorylation reaction models that mimic reactions catalyzed by RNA enzymes (ribozymes), and protein enzymes such as ribonuclease A (RNase A). Native reactions are studied, as well as reactions with thio substitutions representing chemical modifications often used in experiments to probe mechanism. Here, we report and compare results from eight levels of electronic-structure calculations for constructing the potential energy surfaces in kinetic and equilibrium isotope effects (KIE and EIE) computations, including a "gold-standard" coupled-cluster level of theory [CCSD(T)]. In addition to the widely used Bigeleisen equation for estimating KIE and EIE values, internuclear anharmonicity and quantum tunneling effects were also computed using our recently developed ab initio path-integral method, that is, automated integration-free path-integral method. The results of this work establish an important set of benchmarks that serve to guide calculations of KIE and EIE for RNA catalysis. Copyright © 2014 Wiley Periodicals, Inc.
Mathematical modeling of precipitation and dissolution reactions in microbiological systems.
Rittmann, Bruce E; Banaszak, James E; VanBriesen, Jeanne M; Reed, Donald T
2002-01-01
We expand the biogeochemical model CCBATCH to include a precipitation/dissolution sub-model that contains kinetic and equilibrium options. This advancement extends CCBATCH's usefulness to situations in which microbial reactions cause or are affected by formation or dissolution of a solid phase. The kinetic option employs a rate expression that explicitly includes the intrinsic kinetics for reaction or mass-transport control, the difference from thermodynamic equilibrium, and the aqueous concentration of the rate-limiting metal or ligand. The equilibrium feature can be used alone, and it also serves as check that the kinetic rate never is too fast and "overshoots" equilibrium. The features of the expanded CCBATCH are illustrated by an example in which the precipitation of Fe(OH)3(s) allows the biodegradation of citric acid, even though complexes are strong and not bioavailable. Precipitation releases citrate ligand, and biodegradation of the citrate increases the pH.
Molecular simulations of RNA 2'-O-transesterification reaction models in solution.
Radak, Brian K; Harris, Michael E; York, Darrin M
2013-01-10
We employ quantum mechanical/molecular mechanical umbrella sampling simulations to probe the free energy surfaces of a series of increasingly complex reaction models of RNA 2'-O-transesterification in aqueous solution under alkaline conditions. Such models are valuable for understanding the uncatalyzed processes underlying catalytic cleavage of the phosphodiester backbone of RNA, a reaction of fundamental importance in biology. The chemically reactive atoms are modeled by the AM1/d-PhoT quantum model for phosphoryl transfer, whereas the aqueous solvation environment is modeled with a molecular mechanics force field. Several simulation protocols were compared that used different ionic conditions and force field models. The results provide insight into how variation of the structural environment of the nucleophile and leaving group affects the free energy profile for the transesterification reaction. Results for a simple RNA backbone model are compared with recent experiments by Harris et al. on the specific base-catalyzed cleavage of a UpG dinucleotide. The calculated and measured free energies of activation match extremely well (ΔF(‡) = 19.9-20.8 vs 19.9 kcal/mol). Solvation is seen to play a crucial role and is characterized by a network of hydrogen bonds that envelopes the pentacoordinate dianionic phosphorane transition state and provides preferential stabilization relative to the reactant state.
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.
Extended Intranuclear Cascade model for pickup reactions induced by 50-MeV-range protons
Uozumi Yusuke
2016-01-01
Full Text Available The intranuclear cascade model was investigated to explain (p, dx and (p, ax reactions at incident energies of around 50 MeV. Since these reactions are governed mainly by the direct pickup process, the model was expanded to include exclusive pickup processes leading to hole-state-excitations. The energy of the outgoing clusters is determined with single-particle energies of transferred nucleons, the reaction Q-value, and the recoil of the residual nucleus. The rescattering of the produced cluster inside the nucleus is treated within the intranuclear cascade model. The emission angle is given by the sum of momentum vectors of transferred nucleons in addition to the deflection at the nuclear surface, which was introduced to explain angular distributions of elastic scattering. Double differential cross sections of reactions were calculated and compared with experimental data. The proposed model showed a high predictive power over the wide range of emission energies and angles. The treatment ofthe cluster transport inside the nucleus was also verified.
A unifying kinetic framework for modeling oxidoreductase-catalyzed reactions
Chang, Ivan; Baldi, Pierre
2013-01-01
Motivation: Oxidoreductases are a fundamental class of enzymes responsible for the catalysis of oxidation–reduction reactions, crucial in most bioenergetic metabolic pathways. From their common root in the ancient prebiotic environment, oxidoreductases have evolved into diverse and elaborate protein structures with specific kinetic properties and mechanisms adapted to their individual functional roles and environmental conditions. While accurate kinetic modeling of oxidoreductases is thus imp...
Koner, Debasish; Panda, Aditya N., E-mail: adi07@iitg.ernet.in [Department of Chemistry, Indian Institute of Technology Guwahati, Guwahati 781039 (India); Barrios, Lizandra; González-Lezana, Tomás, E-mail: t.gonzalez.lezana@csic.es [Instituto de Física Fundamental, C.S.I.C., Serrano 123, Madrid 28006 (Spain)
2014-09-21
A real wave packet based time-dependent method and a statistical quantum method have been used to study the He + NeH{sup +} (v, j) reaction with the reactant in various ro-vibrational states, on a recently calculated ab initio ground state potential energy surface. Both the wave packet and statistical quantum calculations were carried out within the centrifugal sudden approximation as well as using the exact Hamiltonian. Quantum reaction probabilities exhibit dense oscillatory pattern for smaller total angular momentum values, which is a signature of resonances in a complex forming mechanism for the title reaction. Significant differences, found between exact and approximate quantum reaction cross sections, highlight the importance of inclusion of Coriolis coupling in the calculations. Statistical results are in fairly good agreement with the exact quantum results, for ground ro-vibrational states of the reactant. Vibrational excitation greatly enhances the reaction cross sections, whereas rotational excitation has relatively small effect on the reaction. The nature of the reaction cross section curves is dependent on the initial vibrational state of the reactant and is typical of a late barrier type potential energy profile.
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.
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.
Astrophysical S factor of the 12C(α ,γ )6O reaction calculated with reduced R -matrix theory
An, Zhen-Dong; Chen, Zhen-Peng; Ma, Yu-Gang; Yu, Jian-Kai; Sun, Ye-Ying; Fan, Gong-Tao; Li, Yong-Jiang; Xu, Hang-Hua; Huang, Bo-Song; Wang, Kan
2015-10-01
Determination of the accurate astrophysical S factor of 12C(α ,γ )16O reaction has been regarded as the holy grail of nuclear astrophysics for decades. In current stellar models, a knowledge of that value to better than 10% is desirable. Due to the practical issues, tremendous experimental and theoretical efforts over nearly 50 years are not able to reach this goal, and the published values contradicted with each other strongly and their uncertainties are two times larger than the required precision. To this end we have developed a reduced R -matrix theory based on the classical R -matrix theory of Lane and Thomas, which treats primary transitions to the ground state and four bound states as the independent reaction channels in the channel spin representation. With the coordination of covariance statistics and error-propagation theory, a global fitting for almost all available experimental data of 16O system has been multi-iteratively analyzed by our powerful code. A reliable, accurate, and self-consistent astrophysical S factor of 12C(α ,γ )16O was obtained with a recommended value Stot(0.3 MeV ) =162.7 ±7.3 keV b (4.5%) which could meet the required precision.
Molecular modeling study of chiral drug crystals: lattice energy calculations.
Li, Z J; Ojala, W H; Grant, D J
2001-10-01
The lattice energies of a number of chiral drugs with known crystal structures were calculated using Dreiding II force field. The lattice energies, including van der Waals, Coulombic, and hydrogen-bonding energies, of homochiral and racemic crystals of some ephedrine derivatives and of several other chiral drugs, are compared. The calculated energies are correlated with experimental data to probe the underlying intermolecular forces responsible for the formation of racemic species, racemic conglomerates, or racemic compounds, termed chiral discrimination. Comparison of the calculated energies among ephedrine derivatives reveals that a greater Coulombic energy corresponds to a higher melting temperature, while a greater van der Waals energy corresponds to a larger enthalpy of fusion. For seven pairs of homochiral and racemic compounds, correlation of the differences between the two forms in the calculated energies and experimental enthalpy of fusion suggests that the van der Waals interactions play a key role in the chiral discrimination in the crystalline state. For salts of the chiral drugs, the counter ions diminish chiral discrimination by increasing the Coulombic interactions. This result may explain why salt forms favor the formation of racemic conglomerates, thereby facilitating the resolution of racemates.
Kinetic modelling of GlmU reactions - prioritization of reaction for therapeutic application.
Vivek K Singh
Full Text Available Mycobacterium tuberculosis(Mtu, a successful pathogen, has developed resistance against the existing anti-tubercular drugs necessitating discovery of drugs with novel action. Enzymes involved in peptidoglycan biosynthesis are attractive targets for antibacterial drug discovery. The bifunctional enzyme mycobacterial GlmU (Glucosamine 1-phosphate N-acetyltransferase/ N-acetylglucosamine-1-phosphate uridyltransferase has been a target enzyme for drug discovery. Its C- and N- terminal domains catalyze acetyltransferase (rxn-1 and uridyltransferase (rxn-2 activities respectively and the final product is involved in peptidoglycan synthesis. However, the bifunctional nature of GlmU poses difficulty in deciding which function to be intervened for therapeutic advantage. Genetic analysis showed this as an essential gene but it is still unclear whether any one or both of the activities are critical for cell survival. Often enzymatic activity with suitable high-throughput assay is chosen for random screening, which may not be the appropriate biological function inhibited for maximal effect. Prediction of rate-limiting function by dynamic network analysis of reactions could be an option to identify the appropriate function. With a view to provide insights into biochemical assays with appropriate activity for inhibitor screening, kinetic modelling studies on GlmU were undertaken. Kinetic model of Mtu GlmU-catalyzed reactions was built based on the available kinetic data on Mtu and deduction from Escherichia coli data. Several model variants were constructed including coupled/decoupled, varying metabolite concentrations and presence/absence of product inhibitions. This study demonstrates that in coupled model at low metabolite concentrations, inhibition of either of the GlmU reactions cause significant decrement in the overall GlmU rate. However at higher metabolite concentrations, rxn-2 showed higher decrement. Moreover, with available intracellular
Semirigid vibrating rotor target model for atom-polyatom reactions: Application to F+CH4→CH3+HF
无
2006-01-01
The semirigid vibrating rotor target (SVRT) model for the polyatomic reaction has been applied to the reaction of F+CH4→HF+CH3. The time-dependent wave packet approach has also been used in the calculation. In the current study, reaction probability, cross-section, and rate constant are calculated for the title reaction on the modified J1 (MJ1) potential energy surface (PES). Numerical calculation shows oscillatory structures in the energy dependence of the calculated reaction probability. Those structures are generally associated with broad dynamical resonance. They are almost washed-out in the energy dependence of integral cross-sections due to summation over partial waves. The calculated rate constant is in good agreement with experimental measurement.
Turing instability in reaction-diffusion models on complex networks
Ide, Yusuke; Izuhara, Hirofumi; Machida, Takuya
2016-09-01
In this paper, the Turing instability in reaction-diffusion models defined on complex networks is studied. Here, we focus on three types of models which generate complex networks, i.e. the Erdős-Rényi, the Watts-Strogatz, and the threshold network models. From analysis of the Laplacian matrices of graphs generated by these models, we numerically reveal that stable and unstable regions of a homogeneous steady state on the parameter space of two diffusion coefficients completely differ, depending on the network architecture. In addition, we theoretically discuss the stable and unstable regions in the cases of regular enhanced ring lattices which include regular circles, and networks generated by the threshold network model when the number of vertices is large enough.
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...
Developed Hybrid Model for Propylene Polymerisation at Optimum Reaction Conditions
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
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.
Forced thermal cycling of catalytic reactions: experiments and modelling
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...... by dynamic thermal limitations of the reactor. (c) 2007 Elsevier B.V. All rights reserved....
Universal model for exoergic bimolecular reactions and inelastic processes
Gao, Bo
2010-01-01
From a rigorous multichannel quantum-defect formulation of bimolecular processes, we derive a fully quantal and analytic model for the total rate of exoergic bimolecular reactions and/or inelastic processes that is applicable over a wide range of temperatures including the ultracold regime. The theory establishes a connection between the ultracold chemistry and the regular chemistry by showing that the same theory that gives the quantum threshold behavior agrees with the classical Gorin model at higher temperatures. In between, it predicts that the rates for identical bosonic molecules and distinguishable molecules would first decrease with temperature outside of the Wigner threshold region, before rising after a minimum is reached.
Modeling of the Reaction Mechanism of Enzymatic Radical C–C Coupling by Benzylsuccinate Synthase
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.
Extended sudden approximation model for high-energy nucleon removal reactions
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)
Perturbation theory calculations of model pair potential systems
Gong, Jianwu [Iowa State Univ., Ames, IA (United States)
2016-01-01
Helmholtz free energy is one of the most important thermodynamic properties for condensed matter systems. It is closely related to other thermodynamic properties such as chemical potential and compressibility. It is also the starting point for studies of interfacial properties and phase coexistence if free energies of different phases can be obtained. In this thesis, we will use an approach based on the Weeks-Chandler-Anderson (WCA) perturbation theory to calculate the free energy of both solid and liquid phases of Lennard-Jones pair potential systems and the free energy of liquid states of Yukawa pair potentials. Our results indicate that the perturbation theory provides an accurate approach to the free energy calculations of liquid and solid phases based upon comparisons with results from molecular dynamics (MD) and Monte Carlo (MC) simulations.
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.
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.
Thermochemical data for CVD modeling from ab initio calculations
Ho, P. [Sandia National Labs., Albuquerque, NM (United States); Melius, C.F. [Sandia National Labs., Livermore, CA (United States)
1993-12-31
Ab initio electronic-structure calculations are combined with empirical bond-additivity corrections to yield thermochemical properties of gas-phase molecules. A self-consistent set of heats of formation for molecules in the Si-H, Si-H-Cl, Si-H-F, Si-N-H and Si-N-H-F systems is presented, along with preliminary values for some Si-O-C-H species.
Fu, Yuwei; Rong, Mingzhe; Yang, Kang; Yang, Aijun; Wang, Xiaohua; Gao, Qingqing; Liu, Dingxin; Murphy, Anthony B.
2016-04-01
SF6 is widely used in electrical equipment as an insulating gas. In the presence of an electric arc, partial discharge (PD) or spark, SF6 dissociation products (such as SF2, SF3 and SF4) react with the unavoidable gas impurities (such as water vapor and oxygen), electrodes and surrounding solid insulation materials, forming several toxic and corrosive byproducts. The main stable decomposition products are SO2F, SO2F2 and SOF2, which have been confirmed experimentally to have a direct relationship with discharge faults, and are thus expected to be useful in the fault diagnosis of power equipment. Various studies have been performed of the main SF6 decomposition species and their concentrations under different types of faults. However, most of the experiments focused on the qualitative analysis of the relationship between the stable products and discharge faults. Although some theoretical research on the formation of main SF6 derivatives have been carried out using chemical kinetics models, the basic data (chemical reactions and their rate constants) adopted in the model are inaccurate and incomplete. The complex chemical reactions of SF6 with the impurities are ignored in most cases. The rate constants of some reactions obtained at ambient temperature or in a narrow temperature range are adopted in the models over a far greater range, for example up to 12 000 K, due to the difficulty in the experimental measurement and theoretical estimation of rate coefficients, particularly at high temperatures. Therefore, improved theoretical models require not only the consideration of additional SF6 decomposition reactions in the presence of impurities but also on improved values of rate constants. This paper is devoted to determining the rate constants of the chemical reactions relating to the main byproducts of SF6 decomposition in SF6 gas-insulated power equipment: SO2F, SOF2 and SO2F2. Quantum chemistry calculations with density functional theory, conventional
Valiev, Marat; Garrett, Bruce C.; Tsai, Ming-Kang; Kowalski, Karol; Kathmann, Shawn M.; Schenter, Gregory K.; Dupuis, Michel
2007-08-01
We present an approach to calculate the free energy profile along a condensed-phase reaction path based on high-level electronic structure methods for the reactive region. The bulk of statistical averaging is shifted toward less expensive descriptions by using a hierarchy of representations that includes molecular mechanics, density functional theory, and coupled cluster theories. As an application of this approach we study the reaction of CHCl3 with OH- in aqueous solution.
Moeller, M. P.; Urbanik, II, T.; Desrosiers, A. E.
1982-03-01
This paper describes the methodology and application of the computer model CLEAR (Calculates Logical Evacuation And Response) which estimates the time required for a specific population density and distribution to evacuate an area using a specific transportation network. The CLEAR model simulates vehicle departure and movement on a transportation network according to the conditions and consequences of traffic flow. These include handling vehicles at intersecting road segments, calculating the velocity of travel on a road segment as a function of its vehicle density, and accounting for the delay of vehicles in traffic queues. The program also models the distribution of times required by individuals to prepare for an evacuation. In order to test its accuracy, the CLEAR model was used to estimate evacuatlon tlmes for the emergency planning zone surrounding the Beaver Valley Nuclear Power Plant. The Beaver Valley site was selected because evacuation time estimates had previously been prepared by the licensee, Duquesne Light, as well as by the Federal Emergency Management Agency and the Pennsylvania Emergency Management Agency. A lack of documentation prevented a detailed comparison of the estimates based on the CLEAR model and those obtained by Duquesne Light. However, the CLEAR model results compared favorably with the estimates prepared by the other two agencies.
Razavi, Rohallah; Rahmatinejad, Azam; Kakavand, Tayeb; Taheri, Fariba; Aghajani, Maghsood; Khooy, Asghar
2016-02-01
In this work the nuclear level density parameters of 238U have been extracted in the back-shifted Fermi gas model (BSFGM), as well as the constant temperature model (CTM), through fitting with the recent experimental data on nuclear level densities measured by the Oslo group. The excitation functions for 238U(p,2nα)233Pa, and 238U(p,4n)235Np reactions and the fragment yields for the fragments of the 238U(p,f) reaction have been calculated using obtained level density parameters. The results are compared to their corresponding experimental values. It was found that the extracted excitation functions and the fragment yields in the CTM coincide well with the experimental values in the low-energy region. This finding is according to the claim made by the Oslo group that the extracted level densities of 238U show a constant temperature behaviour.
Reactions of Lignin Model Compounds in Ionic Liquids
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.
Tian, Zhen; Folkerts, Michael; Shi, Feng; Jiang, Steve B; Jia, Xun
2015-01-01
Monte Carlo (MC) simulation is considered as the most accurate method for radiation dose calculations. Accuracy of a source model for a linear accelerator is critical for the overall dose calculation accuracy. In this paper, we presented an analytical source model that we recently developed for GPU-based MC dose calculations. A key concept called phase-space-ring (PSR) was proposed. It contained a group of particles that are of the same type and close in energy and radial distance to the center of the phase-space plane. The model parameterized probability densities of particle location, direction and energy for each primary photon PSR, scattered photon PSR and electron PSR. For a primary photon PSRs, the particle direction is assumed to be from the beam spot. A finite spot size is modeled with a 2D Gaussian distribution. For a scattered photon PSR, multiple Gaussian components were used to model the particle direction. The direction distribution of an electron PSRs was also modeled as a 2D Gaussian distributi...
An effective model for dynamic finite difference calculations
Dey, T.N.
1996-01-01
An effective stress model, which simulates the mechanical effects of pore fluids on deformation and strength of porous materials, is described. The model can directly use SESAME table equations-of-state (EOSs) for the solid and fluid components. the model assumes that undrained (no fluid flow) conditions occur. Elastic and crushing behavior of the pore space can be specified from the results of simple laboratory tests. The model fully couples deviatoric and volumetric behavior in the sense that deviatoric and tensile failure depend on the effective pressure, while volumetric changes caused by deviatoric failure are coupled back to the volumetric behavior of the material. Strain hardening and softening of the yield surface, together with a number of flow rules, can be modeled. This model has been implemented into the SMC123 and CTH codes.
Two-phase relative permeability models in reservoir engineering calculations
Siddiqui, S.; Hicks, P.J.; Ertekin, T.
1999-01-15
A comparison of ten two-phase relative permeability models is conducted using experimental, semianalytical and numerical approaches. Model predicted relative permeabilities are compared with data from 12 steady-state experiments on Berea and Brown sandstones using combinations of three white mineral oils and 2% CaCl1 brine. The model results are compared against the experimental data using three different criteria. The models are found to predict the relative permeability to oil, relative permeability to water and fractional flow of water with varying degrees of success. Relative permeability data from four of the experimental runs are used to predict the displacement performance under Buckley-Leverett conditions and the results are compared against those predicted by the models. Finally, waterflooding performances predicted by the models are analyzed at three different viscosity ratios using a two-dimensional, two-phase numerical reservoir simulator. (author)
Extraproximal approach to calculating equilibriums in pure exchange models
Antipin, A. S.
2006-10-01
Models of economic equilibrium are a powerful tool of mathematical modeling of various markets. However, according to many publications, there are as yet no universal techniques for finding equilibrium prices that are solutions to such models. A technique of this kind that is a natural implementation of the Walras idea of tatonnements (i.e., groping for equilibrium prices) is proposed, and its convergence is proved.
Douglass, Anne R.; Rood, Richard B.; Jackman, Charles H.; Weaver, Clark J.
1994-01-01
Two-dimensional (zonally averaged) photochemical models are commonly used for calculations of ozone changes due to various perturbations. These include calculating the ozone change expected as a result of change in the lower stratospheric composition due to the exhaust of a fleet of supersonic aircraft flying in the lower stratosphere. However, zonal asymmetries are anticipated to be important to this sort of calculation. The aircraft are expected to be restricted from flying over land at supersonic speed due to sonic booms, thus the pollutant source will not be zonally symmetric. There is loss of pollutant through stratosphere/troposphere exchange, but these processes are spatially and temporally inhomogeneous. Asymmetry in the pollutant distribution contributes to the uncertainty in the ozone changes calculated with two dimensional models. Pollutant distributions for integrations of at least 1 year of continuous pollutant emissions along flight corridors are calculated using a three dimensional chemistry and transport model. These distributions indicate the importance of asymmetry in the pollutant distributions to evaluation of the impact of stratospheric aircraft on ozone. The implications of such pollutant asymmetries to assessment calculations are discussed, considering both homogeneous and heterogeneous reactions.
Hoffman, R. D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2013-09-06
We have developed a set of modeled nuclear reaction cross sections for use in radiochemical diagnostics. Systematics for the input parameters required by the Hauser-Feshbach statistical model were developed and used to calculate neutron induced nuclear reaction cross sections for targets ranging from Terbium (Z = 65) to Rhenium (Z = 75). Of particular interest are the cross sections on Tm, Lu, and Ta including reactions on isomeric targets.
Generic models of deep formation water calculated with PHREEQC using the "gebo"-database
Bozau, E.; van Berk, W.
2012-04-01
To identify processes during the use of formation waters for geothermal energy production an extended hydrogeochemical thermodynamic database (named "gebo"-database) for the well known and commonly used software PHREEQC has been developed by collecting and inserting data from literature. The following solution master species: Fe(+2), Fe(+3), S(-2), C(-4), Si, Zn, Pb, and Al are added to the database "pitzer.dat" which is provided with the code PHREEQC. According to the solution master species the necessary solution species and phases (solid phases and gases) are implemented. Furthermore, temperature and pressure adaptations of the mass action law constants, Pitzer parameters for the calculation of activity coefficients in waters of high ionic strength and solubility equilibria among gaseous and aqueous species of CO2, methane, and hydrogen sulphide are implemented into the "gebo"-database. Combined with the "gebo"-database the code PHREEQC can be used to test the behaviour of highly concentrated solutions (e.g. formation waters, brines). Chemical changes caused by temperature and pressure gradients as well as the exposure of the water to the atmosphere and technical equipments can be modelled. To check the plausibility of additional and adapted data/parameters experimental solubility data from literature (e.g. sulfate and carbonate minerals) are compared to modelled mineral solubilities at elevated levels of Total Dissolved Solids (TDS), temperature, and pressure. First results show good matches between modelled and experimental mineral solubility for barite, celestite, anhydrite, and calcite in high TDS waters indicating the plausibility of additional and adapted data and parameters. Furthermore, chemical parameters of geothermal wells in the North German Basin are used to test the "gebo"-database. The analysed water composition (starting with the main cations and anions) is calculated by thermodynamic equilibrium reactions of pure water with the minerals found in
A thermochemical model for shock-induced reactions (heat detonations) in solids
Boslough, M.B. (Sandia National Laboratories, Albuquerque, New Mexico 87185 (US))
1990-02-01
Recent advances in studies of shock-induced chemistry in reactive solids have led to the recognition of a new class of energetic materials which are unique in their response to shock waves. Experimental work has shown that chemical energy can be released on a time scale shorter than shock-transit times in laboratory samples. However, for many compositions, the reaction products remain in the condensed state upon release from high pressure, and no sudden expansion takes place. Nevertheless, if such a reaction is sufficiently rapid, it can be modeled as a type of detonation, termed heat detonation'' in the present paper. It is shown that unlike an explosive detonation, an unsupported heat detonation will decay to zero unless certain conditions are met. An example of such a reaction is Fe{sub 2}O{sub 3} +2Al+shock{r arrow}Al{sub 2} O{sub 3} +2Fe (the standard thermite reaction). A shock-wave equation of state is determined from a mixture theory for reacted and unreacted porous thermite. The calculated shock temperatures are compared to experimentally measured shock temperatures, demonstrating that a shock-induced reaction takes place. Interpretation of the measured temperature history in the context of the thermochemical model implies that the principal rate-controlling kinetic mechanism is dynamic mixing at the shock front. Despite the similarity in thermochemical modeling of heat detonations to explosive detonations, the two processes are qualitatively very different in reaction mechanism as well as in the form the energy takes upon release, with explosives producing mostly work and heat detonations producing mostly heat.
Radiative capture reaction {sup 7}Be(p,{gamma}){sup 8}B in the continuum shell model
Bennaceur, K.; Ploszajczak, M. [Grand Accelerateur National d`Ions Lourds (GANIL), Caen (France); Nowacki, F. [Grand Accelerateur National d`Ions Lourds (GANIL), Caen (France)]|[Lab. de Physique Theorique Strasbourg, Strasbourg (France); Okolowicz, J. [Grand Accelerateur National d`Ions Lourds (GANIL), Caen (France)]|[Inst. of Nuclear Physics, Krakow (Poland)
1998-06-01
We present here the first application of realistic shell model (SM) including coupling between many-particle (quasi-)bound states and the continuum of one-particle scattering states to the calculation of the total capture cross section and the astrophysical factor in the reaction {sup 7}Be(p,{gamma}){sup 8}B. (orig.)
Zhang, Fan [ORNL; Yeh, Gour-Tsyh [University of Central Florida, Orlando; Parker, Jack C [ORNL; Brooks, Scott C [ORNL; Pace, Molly [ORNL; Kim, Young Jin [ORNL; Jardine, Philip M [ORNL; Watson, David B [ORNL
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.
2007-06-01
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.
Long-Term Calculations with Large Air Pollution Models
1999-01-01
Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998......Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998...
Long-Term Calculations with Large Air Pollution Models
1999-01-01
Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998......Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998...
Multiphasic Reaction Modeling for Polypropylene Production in a Pilot-Scale Catalytic Reactor
Mohammad Jakir Hossain Khan
2016-06-01
Full Text Available In this study, a novel multiphasic model for the calculation of the polypropylene production in a complicated hydrodynamic and the physiochemical environments has been formulated, confirmed and validated. This is a first research attempt that describes the development of the dual-phasic phenomena, the impact of the optimal process conditions on the production rate of polypropylene and the fluidized bed dynamic details which could be concurrently obtained after solving the model coupled with the CFD (computational fluid dynamics model, the basic mathematical model and the moment equations. Furthermore, we have established the quantitative relationship between the operational condition and the dynamic gas–solid behavior in actual reaction environments. Our results state that the proposed model could be applied for generalizing the production rate of the polymer from a chemical procedure to pilot-scale chemical reaction engineering. However, it was assumed that the solids present in the bubble phase and the reactant gas present in the emulsion phase improved the multiphasic model, thus taking into account that the polymerization took place mutually in the emulsion besides the bubble phase. It was observed that with respect to the experimental extent of the superficial gas velocity and the Ziegler-Natta feed rate, the ratio of the polymer produced as compared to the overall rate of production was approximately in the range of 9%–11%. This is a significant amount and it should not be ignored. We also carried out the simulation studies for comparing the data of the CFD-dependent dual-phasic model, the emulsion phase model, the dynamic bubble model and the experimental results. It was noted that the improved dual-phasic model and the CFD model were able to predict more constricted and safer windows at similar conditions as compared to the experimental results. Our work is unique, as the integrated developed model is able to offer clearer ideas
Zhang, S.; Liu, H. H.; van Dijke, M. I.; Geiger, S.; Agar, S. M.
2016-12-01
The relationship between flow properties and chemical reactions is key to modeling subsurface reactive transport. This study develops closed-form equations to describe the effects of mineral precipitation and dissolution on multiphase flow properties (capillary pressure and relative permeabilities) of porous media. The model accounts for the fact that precipitation/dissolution only takes place in the water-filled part of pore space. The capillary tube concept was used to connect pore-scale changes to macroscopic hydraulic properties. Precipitation/dissolution induces changes in the pore radii of water-filled pores and consequently in the pore-size distribution. The updated pore-size distribution is converted back to a new capillary pressure-water saturation relation from which the new relative permeabilities are calculated. Pore network modeling is conducted on a Berea sandstone to validate the new continuum-scale relations. The pore network modeling results are satisfactorily predicted by the new closed-form equations. Currently the effects of chemical reactions on flow properties are represented as a relation between permeability and porosity in reactive transport modeling. Porosity is updated after chemical calculations from the change of mineral volumes, then permeability change is calculated from the porosity change using an empirical permeability-porosity relation, most commonly the Carman-Kozeny relation, or the Verma-Pruess relation. To the best of our knowledge, there are no closed-form relations available yet for the effects of chemical reactions on multi-phase flow properties, and thus currently these effects cannot be accounted for in reactive transport modeling. This work presents new constitutive relations to represent how chemical reactions affect multi-phase flow properties on the continuum scale based on the conceptual model of parallel capillary tubes. The parameters in our new relations are either pre-existing input in a multi-phase flow
The state space of a model for the Bray-Liebhafsky oscillating reaction
Schmitz, G.; Kolar-Anić, Lj.
2007-09-01
It has been known for a long time that the decomposition of hydrogen peroxide catalyzed by hydrogen and iodate ions, the Bray-Liebhafsky reaction, can generate oscillations in a batch reactor. Recently, mixed-mode oscillations and chaos have also been observed in a CSTR. The model we had previously proposed to explain the kinetics in a batch reactor can also simulate these new complex behaviors. Time series give only a limited view of the features of the calculated behaviors and more information is obtained studying the properties of the state space. We use projections of the trajectories, calculation of the correlation dimension of the attractor, Poincaré sections, and return maps. As the state space of the model is six-dimensional, we try to answer the questions of whether the projections into a 3D subspace give correct pictures of the real trajectories and whether we have reasons to prefer a special subspace.
Test of 600 and 750 MeV NN matrix on elastic scattering Glauber model calculations
Brissaud, I.
1980-09-01
The 600 and 750 MeV proton nucleus elastic scattering cross section and polarization calculations have been performed in the framework of the Glauber model to test the pp and pn scattering amplitudes deduced from a phase shift analysis by Bystricky, Lechanoine and Lehar. It is well known that up to now we do not possess a non-phenomenological NN scattering matrix at intermediate energies. However proton-nucleus scattering analyses are used to extract information about short range correlations1), Δ resonance2) or pion condensation presences)... etc. Most scattering calculations made at these energies have been done with phenomenological NN amplitudes having a gaussian q-dependence 10050_2005_Article_BF01438168_TeX2GIFE1.gif A(q) = {kσ }/{4π }(α + i) e^{ - β ^2 q^2 /2} and 10050_2005_Article_BF01438168_TeX2GIFE2.gif C(q) = {kσ }/{4π }iq(α + i) D_e - β ^2 q^2 /2 K and σ being respectively the projectile momentum and the total pN total cross section. The parameters α, β and D are badly known and are adjusted by fitting some specific reactions as p+4He elastic scattering4). Even when these amplitudes provide good fits to the data, our understanding of the dynamics of the scattering remains obscure.
Carbon fiber dispersion models used for risk analysis calculations
1979-01-01
For evaluating the downwind, ground level exposure contours from carbon fiber dispersion, two fiber release scenarios were chosen. The first is the fire and explosion release in which all of the fibers are released instantaneously. This model applies to accident scenarios where an explosion follows a short-duration fire in the aftermath of the accident. The second is the plume release scenario in which the total mass of fibers is released into the fire plume. This model applies to aircraft accidents where only a fire results. These models are described in detail.
Mooring Model Experiment and Mooring Line Force Calculation
向溢; 谭家华; 杨建民; 张承懿
2001-01-01
Mooring model experiment and mooring line tension determination are of significance to the design of mooring systems and berthing structures. This paper mainly involves: (a) description and analysis of a mooring model experiment;(b) derivation of static equilibrium equations for a moored ship subjected to wind, current and waves; (c) solution of mo.oring equations with the Monte Carlo method; (d) qualitative analysis of effects of pier piles on mooring line forces. Special emphasis is placed on the derivation ofstatic equilibrium equations, solution method and the mooring model experiment.
Mechanical reaction-diffusion model for bacterial population dynamics
Ngamsaad, Waipot
2015-01-01
The effect of mechanical interaction between cells on the spreading of bacterial population was investigated in one-dimensional space. A nonlinear reaction-diffusion equation has been formulated as a model for this dynamics. In this model, the bacterial cells are treated as the rod-like particles that interact, when contacting each other, through the hard-core repulsion. The repulsion introduces the exclusion process that causes the fast diffusion in bacterial population at high density. The propagation of the bacterial density as the traveling wave front in long time behavior has been analyzed. The analytical result reveals that the front speed is enhanced by the exclusion process---and its value depends on the packing fraction of cell. The numerical solutions of the model have been solved to confirm this prediction.
A time-delayed model for radiation reaction in electrodynamics
Faci, Sofiane; Satheeshkumar, V H
2016-01-01
The dynamics of a radiating charge is one of the oldest unsettled problems in classical physics. The standard Lorentz-Abraham-Dirac (LAD) equation of motion is known to suffer from several pathologies and ambiguities. This paper briefly reviews these issues, and reports on a new model that fixes these difficulties in a natural way. This model is based on a hypothesis that there is an infinitesimal time delay between action and reaction. This can be related to Feynman's regularization scheme, leading to a quasi-local QED with a natural UV cutoff, hence without the need for renormalization as the divergences are absent. Besides leading to a pathology-free equation of motion, the new model predicts a modification of the Larmor formula that is testable with current and near future ultra-intense lasers.
Reaction times to weak test lights. [psychophysics biological model
Wandell, B. A.; Ahumada, P.; Welsh, D.
1984-01-01
Maloney and Wandell (1984) describe a model of the response of a single visual channel to weak test lights. The initial channel response is a linearly filtered version of the stimulus. The filter output is randomly sampled over time. Each time a sample occurs there is some probability increasing with the magnitude of the sampled response - that a discrete detection event is generated. Maloney and Wandell derive the statistics of the detection events. In this paper a test is conducted of the hypothesis that the reaction time responses to the presence of a weak test light are initiated at the first detection event. This makes it possible to extend the application of the model to lights that are slightly above threshold, but still within the linear operating range of the visual system. A parameter-free prediction of the model proposed by Maloney and Wandell for lights detected by this statistic is tested. The data are in agreement with the prediction.
Dekker, C. M.; Sliggers, C. J.
To spur on quality assurance for models that calculate air pollution, quality criteria for such models have been formulated. By satisfying these criteria the developers of these models and producers of the software packages in this field can assure and account for the quality of their products. In this way critics and users of such (computer) models can gain a clear understanding of the quality of the model. Quality criteria have been formulated for the development of mathematical models, for their programming—including user-friendliness, and for the after-sales service, which is part of the distribution of such software packages. The criteria have been introduced into national and international frameworks to obtain standardization.
Modeling the Reactions of Energetic Materials in the Condensed Phase
Fried, L E; Manaa, M R; Lewis, J P
2003-12-03
High explosive (HE) materials are unique for having a strong exothermic reactivity, which has made them desirable for both military and commercial applications. Although the history of HE materials is long, condensed-phase properties are poorly understood. Understanding the condensed-phase properties of HE materials is important for determining stability and performance. Information regarding HE material properties (for example, the physical, chemical, and mechanical behaviors of the constituents in plastic-bonded explosive, or PBX, formulations) is necessary in efficiently building the next generation of explosives as the quest for more powerful energetic materials (in terms of energy per volume) moves forward. In addition, understanding the reaction mechanisms has important ramifications in disposing of such materials safely and cheaply, as there exist vast stockpiles of HE materials with corresponding contamination of earth and groundwater at these sites, as well as a military testing sites The ability to model chemical reaction processes in condensed phase energetic materials is rapidly progressing. Chemical equilibrium modeling is a mature technique with some limitations. Progress in this area continues, but is hampered by a lack of knowledge of condensed phase reaction mechanisms and rates. Atomistic modeling is much more computationally intensive, and is currently limited to very short time scales. Nonetheless, this methodology promises to yield the first reliable insights into the condensed phase processes responsible for high explosive detonation. Further work is necessary to extend the timescales involved in atomistic simulations. Recent work in implementing thermostat methods appropriate to shocks may promise to overcome some of these difficulties. Most current work on energetic material reactivity assumes that electronically adiabatic processes dominate. The role of excited states is becoming clearer, however. These states are not accessible in perfect
BlenX-based compositional modeling of complex reaction mechanisms
Judit Zámborszky
2010-02-01
Full Text Available Molecular interactions are wired in a fascinating way resulting in complex behavior of biological systems. Theoretical modeling provides a useful framework for understanding the dynamics and the function of such networks. The complexity of the biological networks calls for conceptual tools that manage the combinatorial explosion of the set of possible interactions. A suitable conceptual tool to attack complexity is compositionality, already successfully used in the process algebra field to model computer systems. We rely on the BlenX programming language, originated by the beta-binders process calculus, to specify and simulate high-level descriptions of biological circuits. The Gillespie's stochastic framework of BlenX requires the decomposition of phenomenological functions into basic elementary reactions. Systematic unpacking of complex reaction mechanisms into BlenX templates is shown in this study. The estimation/derivation of missing parameters and the challenges emerging from compositional model building in stochastic process algebras are discussed. A biological example on circadian clock is presented as a case study of BlenX compositionality.
Mathematical model partitioning and packing for parallel computer calculation
Arpasi, Dale J.; Milner, Edward J.
1986-01-01
This paper deals with the development of multiprocessor simulations from a serial set of ordinary differential equations describing a physical system. The identification of computational parallelism within the model equations is discussed. A technique is presented for identifying this parallelism and for partitioning the equations for parallel solution on a multiprocessor. Next, an algorithm which packs the equations into a minimum number of processors is described. The results of applying the packing algorithm to a turboshaft engine model are presented.
The Martian Plasma Environment: Model Calculations and Observations
Lichtenegger, H. I. M.; Dubinin, E.; Schwingenschuh, K.; Riedler, W.
Based on a modified version of the model of an induced martian magnetosphere developed by Luhmann (1990), the dynamics and spatial distribution of different planetary ion species is examined. Three main regions are identified: A cloud of ions travelling along cycloidal trajectories, a plasma mantle and a plasma sheet. The latter predominantly consists of oxygen ions of ionospheric origin with minor portions of light particles. Comparison of model results with Phobos-2 observations shows reasonable agreement.
Parametric pattern selection in a reaction-diffusion model.
Michael Stich
Full Text Available We compare spot patterns generated by Turing mechanisms with those generated by replication cascades, in a model one-dimensional reaction-diffusion system. We determine the stability region of spot solutions in parameter space as a function of a natural control parameter (feed-rate where degenerate patterns with different numbers of spots coexist for a fixed feed-rate. While it is possible to generate identical patterns via both mechanisms, we show that replication cascades lead to a wider choice of pattern profiles that can be selected through a tuning of the feed-rate, exploiting hysteresis and directionality effects of the different pattern pathways.
[Distribution model of aluminum species in drinking water basing on the reaction kinetics].
Wang, Wen-dong; Yang, Hong-wei; Wang, Xiao-chang; Jiang, Jing; Zhu, Wan-peng; Jiang, Zhan-peng
2010-04-01
The effects of excess aluminum on water distribution system and human health were mainly attributable to the presences of some aluminum species in drinking water. A prediction model for the concentrations of aluminum species was developed using three-layer front feedback artificial neural network method. Results showed that the reaction rates of both inorganic monomeric aluminum and soluble aluminum varied with reaction time and water quality parameters, such as water temperature, pH, total aluminum, fluoride, phosphate and silicate. Their reaction orders were both three. The reaction kinetic parameters of inorganic monomeric aluminum and soluble aluminum could be predicted effectively applying artificial neural network; the correlation coefficients of k and 1/C0(2) between calculated value and predicted value were both greater than 0.999. Aluminum species prediction results in the drinking water of City M showed that when the concentration of total aluminum was less than 0.05 mg x L(-1), the relative prediction error was large for inorganic monomeric aluminum. When the concentration of total aluminum was above 0.05 mg x L(-1), the model could predict inorganic monomeric aluminum and soluble aluminum concentrations effectively, with relative prediction errors of +/- 15% and +/- 10% respectively.
Surface complexation modeling calculation of Pb(II) adsorption onto the calcined diatomite
Ma, Shu-Cui; Zhang, Ji-Lin; Sun, De-Hui; Liu, Gui-Xia
2015-12-01
Removal of noxious heavy metal ions (e.g. Pb(II)) by surface adsorption of minerals (e.g. diatomite) is an important means in the environmental aqueous pollution control. Thus, it is very essential to understand the surface adsorptive behavior and mechanism. In this work, the Pb(II) apparent surface complexation reaction equilibrium constants on the calcined diatomite and distributions of Pb(II) surface species were investigated through modeling calculations of Pb(II) based on diffuse double layer model (DLM) with three amphoteric sites. Batch experiments were used to study the adsorption of Pb(II) onto the calcined diatomite as a function of pH (3.0-7.0) and different ionic strengths (0.05 and 0.1 mol L-1 NaCl) under ambient atmosphere. Adsorption of Pb(II) can be well described by Freundlich isotherm models. The apparent surface complexation equilibrium constants (log K) were obtained by fitting the batch experimental data using the PEST 13.0 together with PHREEQC 3.1.2 codes and there is good agreement between measured and predicted data. Distribution of Pb(II) surface species on the diatomite calculated by PHREEQC 3.1.2 program indicates that the impurity cations (e.g. Al3+, Fe3+, etc.) in the diatomite play a leading role in the Pb(II) adsorption and dominant formation of complexes and additional electrostatic interaction are the main adsorption mechanism of Pb(II) on the diatomite under weak acidic conditions.
Lattice location of dopant atoms: An -body model calculation
N K Deepak
2010-03-01
The channelling and scattering yields of 1 MeV -particles in the $\\langle 1 0 0 \\rangle$, $\\langle 1 1 0 \\rangle and $\\langle 1 1 1 \\rangle$ directions of silicon implanted with bismuth and ytterbium have been simulated using -body model. The close encounter yield from dopant atoms in silicon is determined from the flux density, using the Bontemps and Fontenille method. All previous works reported in literature so far have been done with computer programmes using a statistical analytical expression or by a binary collision model or a continuum model. These results at the best gave only the transverse displacement of the lattice site from the concerned channelling direction. Here we applied the superior -body model to study the yield from bismuth in silicon. The finding that bismuth atom occupies a position close to the silicon substitutional site is new. The transverse displacement of the suggested lattice site from the channelling direction is consistent with the experimental results. The above model is also applied to determine the location of ytterbium in silicon. The present values show good agreement with the experimental results.
An hydrodynamic model for the calculation of oil spills trajectories
Paladino, Emilio Ernesto; Maliska, Clovis Raimundo [Santa Catarina Univ., Florianopolis, SC (Brazil). Dept. de Engenharia Mecanica. Lab. de Dinamica dos Fluidos Computacionais]. E-mails: emilio@sinmec.ufsc.br; maliska@sinmec.ufsc.br
2000-07-01
The aim of this paper is to present a mathematical model and its numerical treatment to forecast oil spills trajectories in the sea. The knowledge of the trajectory followed by an oil slick spilled on the sea is of fundamental importance in the estimation of potential risks for pipeline and tankers route selection, and in combating the pollution using floating barriers, detergents, etc. In order to estimate these slicks trajectories a new model, based on the mass and momentum conservation equations is presented. The model considers the spreading in the regimes when the inertial and viscous forces counterbalance gravity and takes into account the effects of winds and water currents. The inertial forces are considered for the spreading and the displacement of the oil slick, i.e., is considered its effects on the movement of the mass center of the slick. The mass loss caused by oil evaporation is also taken into account. The numerical model is developed in generalized coordinates, making the model easily applicable to complex coastal geographies. (author)
First-principles modeling of catalysts: novel algorithms and reaction mechanisms
Richard, Bryan Goldsmith
A molecular level understanding of a reaction mechanism and the computation of rates requires knowledge of the stable structures and the corresponding transition states that connect them. Temperature, pressure, and environment effects must be included to bridge the 'materials gap' so one can reasonably compare ab initio (first-principles, i.e., having no empirical parameters) predictions with experimental measurements. In this thesis, a few critical problems pertaining to ab initio modeling of catalytic systems are addressed; namely, 1) the issue of building representative models of isolated metal atoms grafted on amorphous supports, 2) modeling inorganic catalytic reactions in non-ideal solutions where the solvent participates in the reaction mechanism, and 3) bridging the materials gap using ab initio thermodynamics to predict the stability of supported nanoparticles under experimental reaction conditions. In Chapter I, a background on first-principles modeling of heterogeneous and homogenous catalysts is provided. Subsequently, to address the problem of modeling catalysis by isolated metal atoms on amorphous supports, we present in Chapter II a sequential-quadratic programming algorithm that systematically predicts the structure and reactivity of isolated active sites on insulating amorphous supports. Modeling solution phase reactions is also a considerable challenge for first-principles modeling, yet when done correctly it can yield critical kinetic and mechanistic insight that can guide experimental investigations. In Chapter III, we examine the formation of peroxorhenium complexes by activation of H2O2, which is key in selective oxidation reactions catalyzed by CH3ReO3 (methyltrioxorhenium, MTO). New experiments and density functional theory (DFT) calculations were conducted to better understand the activation of H2O2 by MTO and to provide a strong experimental foundation for benchmarking computational studies involving MTO and its derivatives. It was found
Gonzálvez, Alicia G; González Ureña, Ángel
2012-10-01
A laser spectroscopic technique is described that combines transmission and resonance-enhanced Raman inelastic scattering together with low laser power (view, a model for the Raman signal dependence on the sample thickness is also presented. Essentially, the model considers the sample to be homogeneous and describes the underlying physics using only three parameters: the Raman cross-section, the laser-radiation attenuation cross-section, and the Raman signal attenuation cross-section. The model was applied successfully to describe the sample-size dependence of the Raman signal in both β-carotene standards and carrot roots. The present technique could be useful for direct, fast, and nondestructive investigations in food quality control and analytical or physiological studies of animal and human tissues.
Stepwise kinetic equilibrium models of quantitative polymerase chain reaction
Cobbs Gary
2012-08-01
Full Text Available Abstract Background Numerous models for use in interpreting quantitative PCR (qPCR data are present in recent literature. The most commonly used models assume the amplification in qPCR is exponential and fit an exponential model with a constant rate of increase to a select part of the curve. Kinetic theory may be used to model the annealing phase and does not assume constant efficiency of amplification. Mechanistic models describing the annealing phase with kinetic theory offer the most potential for accurate interpretation of qPCR data. Even so, they have not been thoroughly investigated and are rarely used for interpretation of qPCR data. New results for kinetic modeling of qPCR are presented. Results Two models are presented in which the efficiency of amplification is based on equilibrium solutions for the annealing phase of the qPCR process. Model 1 assumes annealing of complementary targets strands and annealing of target and primers are both reversible reactions and reach a dynamic equilibrium. Model 2 assumes all annealing reactions are nonreversible and equilibrium is static. Both models include the effect of primer concentration during the annealing phase. Analytic formulae are given for the equilibrium values of all single and double stranded molecules at the end of the annealing step. The equilibrium values are then used in a stepwise method to describe the whole qPCR process. Rate constants of kinetic models are the same for solutions that are identical except for possibly having different initial target concentrations. Analysis of qPCR curves from such solutions are thus analyzed by simultaneous non-linear curve fitting with the same rate constant values applying to all curves and each curve having a unique value for initial target concentration. The models were fit to two data sets for which the true initial target concentrations are known. Both models give better fit to observed qPCR data than other kinetic models present in the
Xu, Yi; Luo, Wen; Balabanski, Dimiter; Goriely, Stephane; Matei, Catalin; Tesileanu, Ovidiu
2017-09-01
The astrophysical p-process is an important way of nucleosynthesis to produce the stable and proton-rich nuclei beyond Fe which can not be reached by the s- and r-processes. In the present study, the astrophysical reaction rates of (γ,n), (γ,p), and (γ,α) reactions are computed within the modern reaction code TALYS for about 3000 stable and proton-rich nuclei with 12 reaction rates are very sensitive to the nuclear potential, and the better determination of nuclear potential would be important to reduce the uncertainties of reaction rates. Meanwhile, the Extreme Light Infrastructure-Nuclear Physics (ELI-NP) facility is being developed, which will provide the great opportunity to experimentally study the photonuclear reactions in p-process. Simulations of the experimental setup for the measurements of the photonuclear reactions 96Ru(γ,p) and 96Ru(γ,α) are performed. It is shown that the experiments of photonuclear reactions in p-process based on ELI-NP are quite promising.
A calculation model for the noise from steel railway bridges
Janssens, M.H.A.; Thompson, D.J.
1996-01-01
The sound level of a train crossing a steel railway bridge is usually about 10 dB higher than on plain track. In the Netherlands there are many such bridges which, for practical reasons, cannot be replaced by more intrinsically quiet concrete bridges. A computational model is described for the
A calculation model for the noise from steel railway bridges
Janssens, M.H.A.; Thompson, D.J.
1996-01-01
The sound level of a train crossing a steel railway bridge is usually about 10 dB higher than on plain track. In the Netherlands there are many such bridges which, for practical reasons, cannot be replaced by more intrinsically quiet concrete bridges. A computational model is described for the estim
Calculation of benchmarks with a shear beam model
Ferreira, D.
2015-01-01
Fiber models for beam and shell elements allow for relatively rapid finite element analysis of concrete structures and structural elements. This project aims at the development of the formulation of such elements and a pilot implementation. Standard nonlinear fiber beam formulations do not account
Glass viscosity calculation based on a global statistical modelling approach
Fluegel, Alex
2007-02-01
A global statistical glass viscosity model was developed for predicting the complete viscosity curve, based on more than 2200 composition-property data of silicate glasses from the scientific literature, including soda-lime-silica container and float glasses, TV panel glasses, borosilicate fiber wool and E type glasses, low expansion borosilicate glasses, glasses for nuclear waste vitrification, lead crystal glasses, binary alkali silicates, and various further compositions from over half a century. It is shown that within a measurement series from a specific laboratory the reported viscosity values are often over-estimated at higher temperatures due to alkali and boron oxide evaporation during the measurement and glass preparation, including data by Lakatos et al. (1972) and the recently published High temperature glass melt property database for process modeling by Seward et al. (2005). Similarly, in the glass transition range many experimental data of borosilicate glasses are reported too high due to phase separation effects. The developed global model corrects those errors. The model standard error was 9-17°C, with R^2 = 0.985-0.989. The prediction 95% confidence interval for glass in mass production largely depends on the glass composition of interest, the composition uncertainty, and the viscosity level. New insights in the mixed-alkali effect are provided.
The $^{136}$Xe + $^{208}$Pb reaction: A test of models of multi-nucleon transfer reactions
Barrett, J S; Loveland, W; Zhu, S; Ayangeakaa, A D; Carpenter, M P; Greene, J P; Janssens, R V F; Lauritsen, T; McCutchan, E A; Sonzogni, A A; Chiara, C J; Harker, J L; Walters, W B
2015-01-01
The yields of over 200 projectile-like fragments (PLFs) and target-like fragments (TLFs) from the interaction of (E$_{c.m.}$=450 MeV) $^{136}$Xe with a thick target of $^{208}$Pb were measured using Gammasphere and off-line $\\gamma$-ray spectroscopy, giving a comprehensive picture of the production cross sections in this reaction.The measured yields were compared to predictions of the GRAZING model and the predictions of Zagrebaev and Greiner using a quantitative metric, the theory evaluation factor, {\\bf tef}. The GRAZING model predictions are adequate for describing the yields of nuclei near the target or projectile but grossly underestimate the yields of all other products. The predictions of Zagrebaev and Greiner correctly describe the magnitude and maxima of the observed TLF transfer cross sections for a wide range of transfers ($\\Delta$Z = -8 to $\\Delta$Z = +2). However for $\\Delta$Z =+4, the observed position of the maximum in the distribution is four neutrons richer than the predicted maximum. The pre...
Geochemical controls on shale groundwaters: Results of reaction path modeling
Von Damm, K.L.; VandenBrook, A.J.
1989-03-01
The EQ3NR/EQ6 geochemical modeling code was used to simulate the reaction of several shale mineralogies with different groundwater compositions in order to elucidate changes that may occur in both the groundwater compositions, and rock mineralogies and compositions under conditions which may be encountered in a high-level radioactive waste repository. Shales with primarily illitic or smectitic compositions were the focus of this study. The reactions were run at the ambient temperatures of the groundwaters and to temperatures as high as 250/degree/C, the approximate temperature maximum expected in a repository. All modeling assumed that equilibrium was achieved and treated the rock and water assemblage as a closed system. Graphite was used as a proxy mineral for organic matter in the shales. The results show that the presence of even a very small amount of reducing mineral has a large influence on the redox state of the groundwaters, and that either pyrite or graphite provides essentially the same results, with slight differences in dissolved C, Fe and S concentrations. The thermodynamic data base is inadequate at the present time to fully evaluate the speciation of dissolved carbon, due to the paucity of thermodynamic data for organic compounds. In the illitic cases the groundwaters resulting from interaction at elevated temperatures are acid, while the smectitic cases remain alkaline, although the final equilibrium mineral assemblages are quite similar. 10 refs., 8 figs., 15 tabs.
M. de Reus
2005-01-01
Full Text Available An intensive field measurement campaign was performed in July/August 2002 at the Global Atmospheric Watch station Izaña on Tenerife to study the interaction of mineral dust aerosol and tropospheric chemistry (MINATROC. A dense Saharan dust plume, with aerosol masses exceeding 500 µg m-3, persisted for three days. During this dust event strongly reduced mixing ratios of ROx (HO2, CH3O2 and higher organic peroxy radicals, H2O2, NOx (NO and NO2 and O3 were observed. A chemistry boxmodel, constrained by the measurements, has been used to study gas phase and heterogeneous chemistry. It appeared to be difficult to reproduce the observed HCHO mixing ratios with the model, possibly related to the representation of precursor gas concentrations or the absence of dry deposition. The model calculations indicate that the reduced H2O2 mixing ratios in the dust plume can be explained by including the heterogeneous removal reaction of HO2 with an uptake coefficient of 0.2, or by assuming heterogeneous removal of H2O2 with an accommodation coefficient of 5x10-4. However, these heterogeneous reactions cannot explain the low ROx mixing ratios observed during the dust event. Whereas a mean daytime net ozone production rate (NOP of 1.06 ppbv/hr occurred throughout the campaign, the reduced ROx and NOx mixing ratios in the Saharan dust plume contributed to a reduced NOP of 0.14-0.33 ppbv/hr, which likely explains the relatively low ozone mixing ratios observed during this event.
A robust methodology for kinetic model parameter estimation for biocatalytic reactions
Al-Haque, Naweed; Andrade Santacoloma, Paloma de Gracia; Lima Afonso Neto, Watson;
2012-01-01
Effective estimation of parameters in biocatalytic reaction kinetic expressions are very important when building process models to enable evaluation of process technology options and alternative biocatalysts. The kinetic models used to describe enzyme-catalyzed reactions generally include several...
Modelling of Serpentine Continuous Flow Polymerase Chain Reaction Microfluidics
Abubakar Mohammed
2012-03-01
Full Text Available The continuous flow Polymerase Chain Reaction (PCR microfluidics DNA amplification device is a recent discovery aimed at eliminating the cyclic hold experienced while using the alternative stationary device.The Application of Computational Fluid Dynamics is increasingly growing and can help achieve optimal designs before actual fabrication. This paper presents a CFD modelling of a continuous flow serpentine PCR device with narrow and wider channels. There are two temperature regions at 950C and 600C for denaturation and annealing respectively. Extension is achieved along the middle of the channel at 720C owing to temperature gradient. The model require a pressure of 42.6KPa for a 30 cycle amplification.
Aeroelastic Calculations Using CFD for a Typical Business Jet Model
Gibbons, Michael D.
1996-01-01
Two time-accurate Computational Fluid Dynamics (CFD) codes were used to compute several flutter points for a typical business jet model. The model consisted of a rigid fuselage with a flexible semispan wing and was tested in the Transonic Dynamics Tunnel at NASA Langley Research Center where experimental flutter data were obtained from M(sub infinity) = 0.628 to M(sub infinity) = 0.888. The computational results were computed using CFD codes based on the inviscid TSD equation (CAP-TSD) and the Euler/Navier-Stokes equations (CFL3D-AE). Comparisons are made between analytical results and with experiment where appropriate. The results presented here show that the Navier-Stokes method is required near the transonic dip due to the strong viscous effects while the TSD and Euler methods used here provide good results at the lower Mach numbers.
A reaction-diffusion model of human brain development.
Julien Lefèvre
2010-04-01
Full Text Available Cortical folding exhibits both reproducibility and variability in the geometry and topology of its patterns. These two properties are obviously the result of the brain development that goes through local cellular and molecular interactions which have important consequences on the global shape of the cortex. Hypotheses to explain the convoluted aspect of the brain are still intensively debated and do not focus necessarily on the variability of folds. Here we propose a phenomenological model based on reaction-diffusion mechanisms involving Turing morphogens that are responsible for the differential growth of two types of areas, sulci (bottom of folds and gyri (top of folds. We use a finite element approach of our model that is able to compute the evolution of morphogens on any kind of surface and to deform it through an iterative process. Our model mimics the progressive folding of the cortical surface along foetal development. Moreover it reveals patterns of reproducibility when we look at several realizations of the model from a noisy initial condition. However this reproducibility must be tempered by the fact that a same fold engendered by the model can have different topological properties, in one or several parts. These two results on the reproducibility and variability of the model echo the sulcal roots theory that postulates the existence of anatomical entities around which the folding organizes itself. These sulcal roots would correspond to initial conditions in our model. Last but not least, the parameters of our model are able to produce different kinds of patterns that can be linked to developmental pathologies such as polymicrogyria and lissencephaly. The main significance of our model is that it proposes a first approach to the issue of reproducibility and variability of the cortical folding.
Radiative capture reaction for $^{17}$Ne formation within a full three-body model
Casal, J; de Diego, R; Arias, J M; Rodríguez-Gallardo, M
2016-01-01
Background: The breakout from the hot CNO cycles can trigger the rp-process in type I X-ray bursts. In this environment, a competition between $^{15}\\text{O}(\\alpha,\\gamma){^{19}\\text{Ne}}$ and the two-proton capture reaction $^{15}\\text{O}(2p,\\gamma){^{17}\\text{Ne}}$ is expected. Purpose: Determine the three-body radiative capture reaction rate for ${^{17}\\text{Ne}}$ formation including sequential and direct, resonant and non-resonant contributions on an equal footing. Method: Two different discretization methods have been applied to generate $^{17}$Ne states in a full three-body model: the analytical transformed harmonic oscillator method and the hyperspherical adiabatic expansion method. The binary $p$--$^{15}$O interation has been adjusted to reproduce the known spectrum of the unbound $^{16}$F nucleus. The dominant E1 contributions to the $^{15}\\text{O}(2p,\\gamma){^{17}\\text{Ne}}$ reaction rate have been calculated from the inverse photodissociation process. Results: Three-body calculations provide a rel...
White, Bradley W.; Tarver, Craig M.
2017-01-01
It has long been known that detonating single crystals of solid explosives have much larger failure diameters than those of heterogeneous charges of the same explosive pressed or cast to 98 - 99% theoretical maximum density (TMD). In 1957, Holland et al. demonstrated that PETN single crystals have failure diameters of about 8 mm, whereas heterogeneous PETN charges have failure diameters of less than 0.5 mm. Recently, Fedorov et al. quantitatively determined nanosecond time resolved detonation reaction zone profiles of single crystals of PETN and HMX by measuring the interface particle velocity histories of the detonating crystals and LiF windows using a PDV system. The measured reaction zone time durations for PETN and HMX single crystal detonations were approximately 100 and 260 nanoseconds, respectively. These experiments provided the necessary data to develop Ignition and Growth (I&G) reactive flow model parameters for the single crystal detonation reaction zones. Using these parameters, the calculated unconfined failure diameter of a PETN single crystal was 7.5 +/- 0.5 mm, close to the 8 mm experimental value. The calculated failure diameter of an unconfined HMX single crystal was 15 +/- 1 mm. The unconfined failure diameter of an HMX single crystal has not yet been determined precisely, but Fedorov et al. detonated 14 mm diameter crystals confined by detonating a HMX-based plastic bonded explosive (PBX) without initially overdriving the HMX crystals.
Berlowitz, D.R.
1996-11-01
In the last few decades the negative impact by humans on the thin atmospheric layer enveloping the earth, the basis for life on this planet, has increased steadily. In order to halt, or at least slow down this development, the knowledge and study of these anthropogenic influence has to be increased and possible remedies have to be suggested. An important tool for these studies are computer models. With their help the atmospheric system can be approximated and the various processes, which have led to the current situation can be quantified. They also serve as an instrument to assess short or medium term strategies to reduce this human impact. However, to assure efficiency as well as accuracy, a careful analysis of the numerous processes involved in the dispersion of pollutants in the atmosphere is called for. This should help to concentrate on the essentials and also prevent excessive usage of sometimes scarce computing resources. The basis of the presented work is the EUMAC Zooming Model (ETM), and particularly the component calculating the dispersion of pollutants in the atmosphere, the model MARS. The model has two main parts: an explicit solver, where the advection and the horizontal diffusion of pollutants are calculated, and an implicit solution mechanism, allowing the joint computation of the change of concentration due to chemical reactions, coupled with the respective influence of the vertical diffusion of the species. The aim of this thesis is to determine particularly the influence of the horizontal components of the turbulent diffusion on the existing implicit solver of the model. Suggestions for a more comprehensive inclusion of the full three dimensional diffusion operator in the implicit solver are made. This is achieved by an appropriate operator splitting. A selection of numerical approaches to tighten the coupling of the diffusion processes with the calculation of the applied chemical reaction mechanisms are examined. (author) figs., tabs., refs.
Chu, Tian-Shu; Han, Ke-Li; Hankel, Marlies; Balint-Kurti, Gabriel G
2007-06-01
The quantum wavepacket parallel computational code DIFFREALWAVE is used to calculate state-to-state integral and differential cross sections for the title reaction on the BKMP2 surface in the total energy range of 0.4-1.2 eV with D2 initially in its ground vibrational-rotational state. The role of Coriolis couplings in the state-to-state quantum calculations is examined in detail. Comparison of the results from calculations including the full Coriolis coupling and those using the centrifugal sudden approximation demonstrates that both the energy dependence and the angular dependence of the calculated cross sections are extremely sensitive to the Coriolis coupling, thus emphasizing the importance of including it correctly in an accurate state-to-state calculation.
Felmy, A. R.; Liu, C.; Clark, S.; Straatsma, T.; Rustad, J.
2003-12-01
It has long been known that microorganisms can alter the chemical composition of their immediate surroundings and influence such processes as ion uptake or adsorption and mineral precipitation dissolution. However, only recently have molecular imaging and molecular modeling capabilities been developed that begin to shed light on the nature of these processes at the nm to um scale at the surface of bacterial membranes. In this presentation we will show the results of recent molecular simulations of microbial surface reactions and describe our efforts to develop accurate non-equilibrium thermodynamic models for the microbial surface that can describe ion uptake and surface induced mineral precipitation. The thermodynamic models include the influence of the bacterial electrical double layer on the uptake of ions from solution and the removal, or exclusion, of ions from the surface of the cell, non-equilibrium diffusion and chemical reaction within the membrane, as well as a new thermodynamic approach to representing ion activities within the microbial membrane. In the latter case, the variability in the water content within the microbial membrane has a significant influence on the calculated mineral saturation indices. In such cases, we will propose the use of recently developed mixed solvent-electrolyte formalisms. Recent experimental data for mixed-solvent electrolyte systems will also be presented to demonstrate the potential impact of the variable water content on calculated ion activities within the membrane.
陈建彬; 吕小强
2011-01-01
Aiming at the fact that the energy and mass exchange phenomena exist between barrel and gas-operated device of the automatic weapon, for describing its interior ballistics and dynamic characteristics of the gas-operated device accurately, a new variable-mass thermodynamics model is built. It is used to calculate the automatic mechanism velocity of a certain automatic weapon, the calculation results coincide with the experimental results better, and thus the model is validated. The influences of structure parameters on gas-operated device＇ s dynamic characteristics are discussed. It shows that the model is valuable for design and accurate performance prediction of gas-operated automatic weapon.
Shi, Jiaqi; Qu, Ruijuan; Feng, Mingbao; Wang, Xinghao; Wang, Liansheng; Yang, Shaogui; Wang, Zunyao
2015-04-07
This study found that decabromodiphenyl ether (BDE 209) could be oxidized effectively by potassium permanganate (KMnO4) in sulfuric acid medium. A total of 15 intermediate oxidative products were detected. The reaction pathways were proposed, which primarily included cleavage of the ether bond to form pentabromophenol. Direct oxidation on the benzene ring also played an important role because hydroxylated polybrominated diphenyl ethers (PBDEs) were produced during the oxidation process. The degradation occurred dramatically in the first few minutes and fitted pseudo-first-order kinetics. Increasing the water content decelerated the reaction rate, whereas increasing the temperature facilitated the reaction. In addition, density functional theory (DFT) was employed to determine the frontier molecular orbital (FMO) and frontier electron density (FED) of BDE 209 and the oxidative products. The theoretical calculation results confirmed the proposed reaction pathways.
Nuclear model calculations and their role in space radiation research
Townsend, L. W.; Cucinotta, F. A.; Heilbronn, L. H.
2002-01-01
Proper assessments of spacecraft shielding requirements and concomitant estimates of risk to spacecraft crews from energetic space radiation requires accurate, quantitative methods of characterizing the compositional changes in these radiation fields as they pass through thick absorbers. These quantitative methods are also needed for characterizing accelerator beams used in space radiobiology studies. Because of the impracticality/impossibility of measuring these altered radiation fields inside critical internal body organs of biological test specimens and humans, computational methods rather than direct measurements must be used. Since composition changes in the fields arise from nuclear interaction processes (elastic, inelastic and breakup), knowledge of the appropriate cross sections and spectra must be available. Experiments alone cannot provide the necessary cross section and secondary particle (neutron and charged particle) spectral data because of the large number of nuclear species and wide range of energies involved in space radiation research. Hence, nuclear models are needed. In this paper current methods of predicting total and absorption cross sections and secondary particle (neutrons and ions) yields and spectra for space radiation protection analyses are reviewed. Model shortcomings are discussed and future needs presented. c2002 COSPAR. Published by Elsevier Science Ltd. All right reserved.
Simplified models of transport and reactions in conditions of CO2 storage in saline aquifers
Suchodolska, Katarzyna; Labus, Krzysztof
2016-04-01
Simple hydrogeochemical models may serve as tools of preliminary assessment of CO2 injection and sequestraton impact on the aquifer and cap-rocks. In order to create models of reaction and transport in conditions of CO2 injection and storage, the TOUGHREACT simulator, and the Geochemist's Workbench software were applied. The chemical composition of waters for kinetic transport models based on the water - rock equilibrium calculations. Analyses of reaction and transport of substances during CO2 injection and storage period were carried out in three scenarios: one-dimensional radial model, and two-dimensional model of CO2 injection and sequestration, and one-dimensional model of aquifer - cap-rock interface. Modeling was performed in two stages. The first one simulated the immediate changes in the aquifer and insulating rocks impacted by CO2 injection (100 days in case of reaction model and 30 years in transport and reaction model), the second - enabled assessment of long-term effects of sequestration (20000 years). Reactions' quality and progress were monitored and their effects on formation porosity and sequestration capacity in form of mineral, residual and free phase of CO2 were calculated. Calibration of numerical models (including precipitation of secondary minerals, and correction of kinetics parameters) describing the initial stage of injection, was based on the experimental results. Modeling allowed to evaluate the pore space saturation with gas, changes in the composition and pH of pore waters, relationships between porosity and permeability changes and crystallization or dissolution minerals. We assessed the temporal and spatial extent of crystallization processes, and the amount of carbonates trapping. CO2 in mineral form. The calculated sequestration capacity of analyzed formations reached n·100 kg/m3 for the: dissolved phase - CO(aq), gas phase - CO2(g) and mineral phase, but as much as 101 kg/m3 for the supercritical phase - SCCO2. Processes of gas
Wolery, T.J.; Daveler, S.A.
1992-10-09
EQ6 is a FORTRAN computer program in the EQ3/6 software package (Wolery, 1979). It calculates reaction paths (chemical evolution) in reacting water-rock and water-rock-waste systems. Speciation in aqueous solution is an integral part of these calculations. EQ6 computes models of titration processes (including fluid mixing), irreversible reaction in closed systems, irreversible reaction in some simple kinds of open systems, and heating or cooling processes, as well as solve ``single-point`` thermodynamic equilibrium problems. A reaction path calculation normally involves a sequence of thermodynamic equilibrium calculations. Chemical evolution is driven by a set of irreversible reactions (i.e., reactions out of equilibrium) and/or changes in temperature and/or pressure. These irreversible reactions usually represent the dissolution or precipitation of minerals or other solids. The code computes the appearance and disappearance of phases in solubility equilibrium with the water. It finds the identities of these phases automatically. The user may specify which potential phases are allowed to form and which are not. There is an option to fix the fugacities of specified gas species, simulating contact with a large external reservoir. Rate laws for irreversible reactions may be either relative rates or actual rates. If any actual rates are used, the calculation has a time frame. Several forms for actual rate laws are programmed into the code. EQ6 is presently able to model both mineral dissolution and growth kinetics.
Modeling and finite difference numerical analysis of reaction-diffusion dynamics in a microreactor.
Plazl, Igor; Lakner, Mitja
2010-03-01
A theoretical description with numerical experiments and analysis of the reaction-diffusion processes of homogeneous and non-homogeneous reactions in a microreactor is presented considering the velocity profile for laminar flows of miscible and immiscible fluids in a microchannel at steady-state conditions. A Mathematical model in dimensionless form, containing convection, diffusion, and reaction terms are developed to analyze and to forecast the reactor performance. To examine the performance of different types of reactors, the outlet concentrations for the plug-flow reactor (PFR), and the continuous stirred-tank reactor (CSTR) are also calculated for the case of an irreversible homogeneous reaction of two components. The comparison of efficiency between ideal conventional macroscale reactors and the microreactor is presented for a wide range of operating conditions, expressed as different Pe numbers (0.01 < Pe < 10). The numerical procedure of complex non-linear systems based on an implicit finite-difference method improved by non-equidistant differences is proposed.
User Guide for GoldSim Model to Calculate PA/CA Doses and Limits
Smith, F. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)
2016-10-31
A model to calculate doses for solid waste disposal at the Savannah River Site (SRS) and corresponding disposal limits has been developed using the GoldSim commercial software. The model implements the dose calculations documented in SRNL-STI-2015-00056, Rev. 0 “Dose Calculation Methodology and Data for Solid Waste Performance Assessment (PA) and Composite Analysis (CA) at the Savannah River Site”.
A Reaction-Diffusion Model of Cholinergic Retinal Waves
Lansdell, Benjamin; Ford, Kevin; Kutz, J. Nathan
2014-01-01
Prior to receiving visual stimuli, spontaneous, correlated activity in the retina, called retinal waves, drives activity-dependent developmental programs. Early-stage waves mediated by acetylcholine (ACh) manifest as slow, spreading bursts of action potentials. They are believed to be initiated by the spontaneous firing of Starburst Amacrine Cells (SACs), whose dense, recurrent connectivity then propagates this activity laterally. Their inter-wave interval and shifting wave boundaries are the result of the slow after-hyperpolarization of the SACs creating an evolving mosaic of recruitable and refractory cells, which can and cannot participate in waves, respectively. Recent evidence suggests that cholinergic waves may be modulated by the extracellular concentration of ACh. Here, we construct a simplified, biophysically consistent, reaction-diffusion model of cholinergic retinal waves capable of recapitulating wave dynamics observed in mice retina recordings. The dense, recurrent connectivity of SACs is modeled through local, excitatory coupling occurring via the volume release and diffusion of ACh. In addition to simulation, we are thus able to use non-linear wave theory to connect wave features to underlying physiological parameters, making the model useful in determining appropriate pharmacological manipulations to experimentally produce waves of a prescribed spatiotemporal character. The model is used to determine how ACh mediated connectivity may modulate wave activity, and how parameters such as the spontaneous activation rate and sAHP refractory period contribute to critical wave size variability. PMID:25474327
An Equilibrium-Based Model of Gas Reaction and Detonation
Trowbridge, L.D.
2000-04-01
During gaseous diffusion plant operations, conditions leading to the formation of flammable gas mixtures may occasionally arise. Currently, these could consist of the evaporative coolant CFC-114 and fluorinating agents such as F2 and ClF3. Replacement of CFC-114 with a non-ozone-depleting substitute is planned. Consequently, in the future, the substitute coolant must also be considered as a potential fuel in flammable gas mixtures. Two questions of practical interest arise: (1) can a particular mixture sustain and propagate a flame if ignited, and (2) what is the maximum pressure that can be generated by the burning (and possibly exploding) gas mixture, should it ignite? Experimental data on these systems, particularly for the newer coolant candidates, are limited. To assist in answering these questions, a mathematical model was developed to serve as a tool for predicting the potential detonation pressures and for estimating the composition limits of flammability for these systems based on empirical correlations between gas mixture thermodynamics and flammability for known systems. The present model uses the thermodynamic equilibrium to determine the reaction endpoint of a reactive gas mixture and uses detonation theory to estimate an upper bound to the pressure that could be generated upon ignition. The model described and documented in this report is an extended version of related models developed in 1992 and 1999.
A multi-pathway model for Photosynthetic reaction center
Qin, M; Yi, X X
2015-01-01
Charge separation in light-harvesting complexes occurs in a pair of tightly coupled chlorophylls at the heart of photosynthetic reaction centers of both plants and bacteria. Recently it has been shown that quantum coherence can, in principle, enhance the efficiency of a solar cell, working like a quantum heat engine (QHE). Here, we propose a biological quantum heat engine (BQHE) motivated by Photosystem {\\rm II} reaction center (PS{\\rm II} RC) to describe the charge separation. Our model mainly considers two charge-separation pathways more than that in the published literature. The two pathways can interfere via cross-couplings and work together to enhance the charge-separation yields. We explore how these cross-couplings increase the current and voltage of the charge separation and discuss the advantages of multiple pathways in terms of current and power. The robustness of the BQHE against the charge recombination in natural PS{\\rm II} RC and dephasing induced by environments is also explored, and extension ...
Dodsworth, Jeremy A; McDonald, Austin I; Hedlund, Brian P
2012-08-01
To inform hypotheses regarding the relative importance of chemolithotrophic metabolisms in geothermal environments, we calculated free energy yields of 26 chemical reactions potentially supporting chemolithotrophy in two US Great Basin hot springs, taking into account the effects of changing reactant and product activities on the Gibbs free energy as each reaction progressed. Results ranged from 1.2 × 10(-5) to 3.6 J kg(-1) spring water, or 3.7 × 10(-5) to 11.5 J s(-1) based on measured flow rates, with aerobic oxidation of CH(4) or NH4 + giving the highest average yields. Energy yields calculated without constraining pH were similar to those at constant pH except for reactions where H(+) was consumed, which often had significantly lower yields when pH was unconstrained. In contrast to the commonly used normalization of reaction chemical affinities per mole of electrons transferred, reaction energy yields for a given oxidant varied by several orders of magnitude and were more sensitive to differences in the activities of products and reactants. The high energy yield of aerobic ammonia oxidation is consistent with previous observations of significant ammonia oxidation rates and abundant ammonia-oxidizing archaea in sediments of these springs. This approach offers an additional lens through which to view the thermodynamic landscape of geothermal springs.
Xie, Hujun; Liu, Chengcheng; Yuan, Ying; Zhou, Tao; Fan, Ting; Lei, Qunfang; Fang, Wenjun
2016-01-21
The mechanisms for the oxidation of phenyl and hydride ligands of bis(pentamethylcyclopentadienyl)hafnium derivatives (Cp* = η(5)-C5Me5) by nitrous oxide via selective oxygen atom transfer reactions have been systematically studied by means of density functional theory (DFT) calculations. On the basis of the calculations, we investigated the original mechanism proposed by Hillhouse and co-workers for the activation of N2O. The calculations showed that the complex with an initial O-coordination of N2O to the coordinatively unsaturated Hf center is not a local minimum. Then we proposed a new reaction mechanism to investigate how N2O is activated and why N2O selectively oxidize phenyl and hydride ligands of . Frontier molecular orbital theory analysis indicates that N2O is activated by nucleophilic attack by the phenyl or hydride ligand. Present calculations provide new insights into the activation of N2O involving the direct oxygen atom transfer from nitrous oxide to metal-ligand bonds instead of the generally observed oxygen abstraction reaction to generate metal-oxo species.
Small-scale behaviour in deterministic reaction models
Politi, Paolo [Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, Via Madonna del Piano 10, 50019 Sesto Fiorentino (Italy); Ben-Avraham, Daniel, E-mail: paolo.politi@isc.cnr.i, E-mail: benavraham@clarkson.ed [Physics Department, Clarkson University, Potsdam, NY 13699-5820 (United States)
2010-10-08
In a recent paper published in this journal (2009 J. Phys. A: Math. Theor. 42 495004) we studied a one-dimensional particles system where nearest particles attract with a force inversely proportional to a power {alpha} of their distance and coalesce upon encounter. Numerics yielded a distribution function h(z) for the gap between neighbouring particles, with h(z) {approx} z{sup {beta}({alpha})} for small z and {beta}({alpha}) > {alpha}. We can now prove analytically that in the strict limit of z {yields} 0, {beta} = {alpha} for {alpha} > 0, corresponding to the mean-field result, and we compute the length scale where the mean field breaks down. More generally, in that same limit correlations are negligible for any similar reaction model where attractive forces diverge with vanishing distance. The actual meaning of the measured exponent {beta}({alpha}) remains an open question.
Cave, Robert J.; Newton, Marshall D.
1997-06-01
Two independent methods are presented for the nonperturbative calculation of the electronic coupling matrix element (Hab) for electron transfer reactions using ab initio electronic structure theory. The first is based on the generalized Mulliken-Hush (GMH) model, a multistate generalization of the Mulliken Hush formalism for the electronic coupling. The second is based on the block diagonalization (BD) approach of Cederbaum, Domcke, and co-workers. Detailed quantitative comparisons of the two methods are carried out based on results for (a) several states of the system Zn2OH2+ and (b) the low-lying states of the benzene-Cl atom complex and its contact ion pair. Generally good agreement between the two methods is obtained over a range of geometries. Either method can be applied at an arbitrary nuclear geometry and, as a result, may be used to test the validity of the Condon approximation. Examples of nonmonotonic behavior of the electronic coupling as a function of nuclear coordinates are observed for Zn2OH2+. Both methods also yield a natural definition of the effective distance (rDA) between donor (D) and acceptor (A) sites, in contrast to earlier approaches which required independent estimates of rDA, generally based on molecular structure data.
Dermenci, Alpay; Whittaker, Rachel E.; Gao, Yang; Cruz, Faben A.; Yu, Zhi-Xiang; Dong, Guangbin
2015-01-01
In this full article, detailed development of a catalytic decarbonylation of conjugated monoynones to synthesize disubstituted alkynes is described. The reaction scope and limitation has been thoroughly investigated, and a broad range of functional groups including heterocycles were compatible under the catalytic conditions. Mechanistic exploration via DFT calculations has also been executed. Through the computational study, a proposed catalytic mechanism has been carefully evaluated. These efforts are expected to serve as an important exploratory study for developing catalytic alkyne-transfer reactions via carbon−alkyne bond activation. PMID:26229587
a Model Study of Complex Behavior in the Belousov - Reaction.
Lindberg, David Mark
1988-12-01
We have studied the complex oscillatory behavior in a model of the Belousov-Zhabotinskii (BZ) reaction in a continuously-fed stirred tank reactor (CSTR). The model consisted of a set of nonlinear ordinary differential equations derived from a reduced mechanism of the chemical system. These equations were integrated numerically on a computer, which yielded the concentrations of the constituent chemicals as functions of time. In addition, solutions were tracked as functions of a single parameter, the stability of the solutions was determined, and bifurcations of the solutions were located and studied. The intent of this study was to use this BZ model to explore further a region of complex oscillatory behavior found in experimental investigations, the most thorough of which revealed an alternating periodic-chaotic (P-C) sequence of states. A P-C sequence was discovered in the model which showed the same qualitative features as the experimental sequence. In order to better understand the P-C sequence, a detailed study was conducted in the vicinity of the P-C sequence, with two experimentally accessible parameters as control variables. This study mapped out the bifurcation sets, and included examination of the dynamics of the stable periodic, unstable periodic, and chaotic oscillatory motion. Observations made from the model results revealed a rough symmetry which suggests a new way of looking at the P-C sequence. Other nonlinear phenomena uncovered in the model were boundary and interior crises, several codimension-two bifurcations, and similarities in the shapes of areas of stability for periodic orbits in two-parameter space. Each earlier model study of this complex region involved only a limited one-parameter scan and had limited success in producing agreement with experiments. In contrast, for those regions of complex behavior that have been studied experimentally, the observations agree qualitatively with our model results. Several new predictions of the model