EMPIRE: A Reaction Model Code for Nuclear Astrophysics
NASA Astrophysics Data System (ADS)
Palumbo, A.; Herman, M.; Capote, R.
2014-06-01
The correct modeling of abundances requires knowledge of nuclear cross sections for a variety of neutron, charged particle and γ induced reactions. These involve targets far from stability and are therefore difficult (or currently impossible) to measure. Nuclear reaction theory provides the only way to estimate values of such cross sections. In this paper we present application of the EMPIRE reaction code to nuclear astrophysics. Recent measurements are compared to the calculated cross sections showing consistent agreement for n-, p- and α-induced reactions of strophysical relevance.
EMPIRE: A Reaction Model Code for Nuclear Astrophysics
Palumbo, A.; Herman, M.; Capote, R.
2014-06-15
The correct modeling of abundances requires knowledge of nuclear cross sections for a variety of neutron, charged particle and γ induced reactions. These involve targets far from stability and are therefore difficult (or currently impossible) to measure. Nuclear reaction theory provides the only way to estimate values of such cross sections. In this paper we present application of the EMPIRE reaction code to nuclear astrophysics. Recent measurements are compared to the calculated cross sections showing consistent agreement for n-, p- and α-induced reactions of strophysical relevance.
EMPIRE: Nuclear Reaction Model Code System for Data Evaluation
Herman, M. Capote, R.; Carlson, B.V.; Oblozinsky, P.; Sin, M.; Trkov, A.; Wienke, H.; Zerkin, V.
2007-12-15
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 ({approx} 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 {gamma}-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 {gamma}-ray strength functions. The results can be converted into ENDF-6 formatted
Recent Developments of the Nuclear Reaction Model Code EMPIRE
Herman, M.; Oblozinsky, P.; Capote, R.; Trkov, A.; Zerkin, V.; Sin, M.; Ventura, A.
2005-05-24
Recent extensions and improvements of the EMPIRE code system are outlined. They add to the code new capabilities such as fission of actinides, preequilibrium emission of clusters, photo-nuclear reactions, and reactions on excited targets. These features, along with improved ENDF formatting, exclusive spectra, and recoils make the forthcoming 2.19 release a complete tool for evaluation of nuclear data at incident energies above the resonance region.
Modeling Proton- and Light Ion-Induced Reactions at Low Energies in the MARS15 Code
Rakhno, I. L.; Mokhov, N. V.; Gudima, K. K.
2015-04-25
An implementation of both ALICE code and TENDL evaluated nuclear data library in order to describe nuclear reactions induced by low-energy projectiles in the Monte Carlo code MARS15 is presented. Comparisons between results of modeling and experimental data on reaction cross sections and secondary particle distributions are shown.
SurfKin: an ab initio kinetic code for modeling surface reactions.
Le, Thong Nguyen-Minh; Liu, Bin; Huynh, Lam K
2014-10-01
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. PMID:25111729
PHASE-OTI: A pre-equilibrium model code for nuclear reactions calculations
NASA Astrophysics Data System (ADS)
Elmaghraby, Elsayed K.
2009-09-01
The present work focuses on a pre-equilibrium nuclear reaction code (based on the one, two and infinity hypothesis of pre-equilibrium nuclear reactions). In the PHASE-OTI code, pre-equilibrium decays are assumed to be single nucleon emissions, and the statistical probabilities come from the independence of nuclei decay. The code has proved to be a good tool to provide predictions of energy-differential cross sections. The probability of emission was calculated statistically using bases of hybrid model and exciton model. However, more precise depletion factors were used in the calculations. The present calculations were restricted to nucleon-nucleon interactions and one nucleon emission. Program summaryProgram title: PHASE-OTI Catalogue identifier: AEDN_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDN_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5858 No. of bytes in distributed program, including test data, etc.: 149 405 Distribution format: tar.gz Programming language: Fortran 77 Computer: Pentium 4 and Centrino Duo Operating system: MS Windows RAM: 128 MB Classification: 17.12 Nature of problem: Calculation of the differential cross section for nucleon induced nuclear reaction in the framework of pre-equilibrium emission model. Solution method: Single neutron emission was treated by assuming occurrence of the reaction in successive steps. Each step is called phase because of the phase transition nature of the theory. The probability of emission was calculated statistically using bases of hybrid model [1] and exciton model [2]. However, more precise depletion factor was used in the calculations. Exciton configuration used in the code is that described in earlier work [3]. Restrictions: The program is restricted to single nucleon emission and nucleon
Applications of Transport/Reaction Codes to Problems in Cell Modeling
MEANS, SHAWN A.; RINTOUL, MARK DANIEL; SHADID, JOHN N.
2001-11-01
We demonstrate two specific examples that show how our exiting capabilities in solving large systems of partial differential equations associated with transport/reaction systems can be easily applied to outstanding problems in computational biology. First, we examine a three-dimensional model for calcium wave propagation in a Xenopus Laevis frog egg and verify that a proposed model for the distribution of calcium release sites agrees with experimental results as a function of both space and time. Next, we create a model of the neuron's terminus based on experimental observations and show that the sodium-calcium exchanger is not the route of sodium's modulation of neurotransmitter release. These state-of-the-art simulations were performed on massively parallel platforms and required almost no modification of existing Sandia codes.
Ritter, E R
1991-08-01
A computer package has been developed called THERM, an acronym for THermodynamic property Estimation for Radicals and Molecules. THERM is a versatile computer code designed to automate the estimation of ideal gas phase thermodynamic properties for radicals and molecules important to combustion and reaction-modeling studies. Thermodynamic properties calculated include heat of formation and entropies at 298 K and heat capacities from 300 to 1500 K. Heat capacity estimates are then extrapolated to above 5000 K, and NASA format polynomial thermodynamic property representations valid from 298 to 5000 K are generated. This code is written in Microsoft Fortran version 5.0 for use on machines running under MSDOS. THERM uses group additivity principles of Benson and current best values for bond strengths, changes in entropy, and loss of vibrational degrees of freedom to estimate properties for radical species from parent molecules. This ensemble of computer programs can be used to input literature data, estimate data when not available, and review, update, and revise entries to reflect improvements and modifications to the group contribution and bond dissociation databases. All input and output files are ASCII so that they can be easily edited, updated, or expanded. In addition, heats of reaction, entropy changes, Gibbs free-energy changes, and equilibrium constants can be calculated as functions of temperature from a NASA format polynomial database. PMID:1939398
EXTENSION OF THE NUCLEAR REACTION MODEL CODE EMPIRE TO ACTINIDES NUCLEAR DATA EVALUATION.
CAPOTE,R.; SIN, M.; TRKOV, A.; HERMAN, M.; CARLSON, B.V.; OBLOZINSKY, P.
2007-04-22
Recent extensions and improvements of the EMPIRE code system are outlined. They add new capabilities to the code, such as prompt fission neutron spectra calculations using Hauser-Feshbach plus pre-equilibrium pre-fission spectra, cross section covariance matrix calculations by Monte Carlo method, fitting of optical model parameters, extended set of optical model potentials including new dispersive coupled channel potentials, parity-dependent level densities and transmission through numerically defined fission barriers. These features, along with improved and validated ENDF formatting, exclusive/inclusive spectra, and recoils make the current EMPIRE release a complete and well validated tool for evaluation of nuclear data at incident energies above the resonance region. The current EMPIRE release has been used in evaluations of neutron induced reaction files for {sup 232}Th and {sup 231,233}Pa nuclei in the fast neutron region at IAEA. Triple-humped fission barriers and exclusive pre-fission neutron spectra were considered for the fission data evaluation. Total, fission, capture and neutron emission cross section, average resonance parameters and angular distributions of neutron scattering are in excellent agreement with the available experimental data.
Code System to Calculate Nuclear Reaction Cross Sections by Evaporation Model.
Energy Science and Technology Software Center (ESTSC)
2000-11-27
Version: 00 Both STAPRE and STAPREF are included in this package. STAPRE calculates energy-averaged cross sections for nuclear reactions with emission of particles and gamma rays and fission. The models employed are the evaporation model with inclusion of pre-equilibrium decay and a gamma-ray cascade model. Angular momentum and parity conservation are accounted for. Major improvement in the 1976 STAPRE program relates to level density approach, implemented in subroutine ZSTDE. Generalized superfluid model is incorporated, boltzman-gasmore » modeling of intrinsic state density and semi-empirical modeling of a few-quasiparticle effects in total level density at equilibrium and saddle deformations of actinide nuclei. In addition to the activation cross sections, particle and gamma-ray production spectra are calculated. Isomeric state populations and production cross sections for gamma rays from low excited levels are obtained, too. For fission a single or a double humped barrier may be chosen.« less
The CRISP Code for Nuclear Reactions
Anefalos, S.; Deppman, A.; Silva, Gilson da; Arruda-Neto, J.D. T.; Garcia, F.
2005-05-24
The CRISP package performs the intranuclear cascade process and the evaporation/fission competition resulting in a code that represents a good tool to describe complexes characteristics of the nuclear reactions, and opens the opportunity for applications in different fields, such as medical physics, photonuclear reactions, spallation or fission process initiated by different probes and in Accelerator Driven Systems, where precise description of energetic and angular neutron distribution, neutron multiplicity and spallation products information are needed. In the CRISP model, was included the time-sequence characteristics of the MCMC code and the evaporation/fission competition process model of the MCEF. Also, includes improvements in the code, as the excitation of nucleonic resonances heavier than Delta; the initial nuclear ground state construction according to the Fermi model and Pauli principle; and a more realistic Pauli blocking mechanism. Some consequences of the improvements performed in the code will be discussed, as, e.g., the absence of Pauli Principle violations observed in the occupation number for single-particle bound states, and the absence the lack of the unphysical nuclear boiling. At the present two other reaction channels are being includes, namely, the quasi-deuteron mechanism at energies between 40 MeV and 140 MeV, and the photon hadronization process, which gives rise to the shadowing effect. With these modifications it will be possible to use the CRISP code for energies above 40 MeV up to a few GeV not only for reactions initiated by protons and neutrons, but also by photons. We will describe some of the consequences resulting of these modifications and present some results in order to illustrate the possible applications, for which this package can be used, mainly those related to spallation process involving high-energy protons.
ERIC Educational Resources Information Center
New Mexico Univ., Albuquerque. American Indian Law Center.
The Model Children's Code was developed to provide a legally correct model code that American Indian tribes can use to enact children's codes that fulfill their legal, cultural and economic needs. Code sections cover the court system, jurisdiction, juvenile offender procedures, minor-in-need-of-care, and termination. Almost every Code section is…
Delany, J.M.
1985-11-25
EQ3/6 geochemical modeling code package was used to investigate the interaction of the Topopah Spring Tuff and J-13 water at high temperatures. EQ3/6 input parameters were obtained from the results of laboratory experiments using USW G-1 core and J-13 water. Laboratory experiments were run at 150 and 250{sup 0}C for 66 days using both wafer-size and crushed tuff. EQ3/6 modeling reproduced results of the 150{sup 0}C experiments except for a small increase in the concentration of potassium that occurs in the first few days of the experiments. At 250{sup 0}C, the EQ3/6 modeling reproduced the major water/rock reactions except for a small increase in potassium, similar to that noted above, and an overall increase in aluminum. The increase in potassium concentration cannot be explained at this time, but the increase in A1 concentration is believed to be caused by the lack of thermodynamic data in the EQ3/6 data base for dachiardite, a zeolite observed as a run product at 250{sup 0}C. The ability to reproduce the majority of the experimental rock/water interactions at 150{sup 0}C validates the use of EQ3/6 as a geochemical modeling tool that can be used to theoretically investigate physical/chemical environments in support of the Waste Package Task of NNWSI.
An interactive code (NETPATH) for modeling NET geochemical reactions along a flow PATH, version 2.0
Plummer, L. Niel; Prestemon, Eric C.; Parkhurst, David L.
1994-01-01
NETPATH is an interactive Fortran 77 computer program used to interpret net geochemical mass-balance reactions between an initial and final water along a hydrologic flow path. Alternatively, NETPATH computes the mixing proportions of two to five initial waters and net geochemical reactions that can account for the observed composition of a final water. The program utilizes previously defined chemical and isotopic data for waters from a hydrochemical system. For a set of mineral and (or) gas phases hypothesized to be the reactive phases in the system, NETPATH calculates the mass transfers in every possible combination of the selected phases that accounts for the observed changes in the selected chemical and (or) isotopic compositions observed along the flow path. The calculations are of use in interpreting geochemical reactions, mixing proportions, evaporation and (or) dilution of waters, and mineral mass transfer in the chemical and isotopic evolution of natural and environmental waters. Rayleigh distillation calculations are applied to each mass-balance model that satisfies the constraints to predict carbon, sulfur, nitrogen, and strontium isotopic compositions at the end point, including radiocarbon dating. DB is an interactive Fortran 77 computer program used to enter analytical data into NETPATH, and calculate the distribution of species in aqueous solution. This report describes the types of problems that can be solved, the methods used to solve problems, and the features available in the program to facilitate these solutions. Examples are presented to demonstrate most of the applications and features of NETPATH. The codes DB and NETPATH can be executed in the UNIX or DOS1 environment. This report replaces U.S. Geological Survey Water-Resources Investigations Report 91-4078, by Plummer and others, which described the original release of NETPATH, version 1.0 (dated December, 1991), and documents revisions and enhancements that are included in version 2.0. 1 The
The nuclear reaction code McGNASH.
Talou, P.; Chadwick, M. B.; Chadwick, M B; Young, P. G. ,; Kawano, T.
2004-01-01
McGNASH is a modern statitistical/preequilibrium nuclear reaction code, being developed at Los Alamos, which can simulate neutron-, proton- and photon-induced reactions in the energy range from a few-keV to about 150 MeV. It is written in modern Fortran 95 scientific language, offering new capabilities both for the developer and the user. McGNASH is still in a development stage, and a first public release is planned for later in 2005. The statisticaUpre-equilibrium nuclear reaction code GNASH has been used successfully over the years to compute neutron-, proton- and photon-induced reactions cross sections on a variety of nuclei targets, and for incident particle energies from tens of keV up to 150-200 MeV. This code has been instrumental in producing numerous nuclear data evaluation files for various ENDF libraries around the World, and in particular the ENDFB-VI and pre-ENDFB-VII libraries in the US. More recently, GNASH was used extensively for the creation of the LA1501ibrary, including data on neutron- and proton-induced reactions up to 150 MeV incident energy. We are now developing a modern version of the code, called McGNASH.
A chemical reaction network solver for the astrophysics code NIRVANA
NASA Astrophysics Data System (ADS)
Ziegler, U.
2016-02-01
Context. Chemistry often plays an important role in astrophysical gases. It regulates thermal properties by changing species abundances and via ionization processes. This way, time-dependent cooling mechanisms and other chemistry-related energy sources can have a profound influence on the dynamical evolution of an astrophysical system. Modeling those effects with the underlying chemical kinetics in realistic magneto-gasdynamical simulations provide the basis for a better link to observations. Aims: The present work describes the implementation of a chemical reaction network solver into the magneto-gasdynamical code NIRVANA. For this purpose a multispecies structure is installed, and a new module for evolving the rate equations of chemical kinetics is developed and coupled to the dynamical part of the code. A small chemical network for a hydrogen-helium plasma was constructed including associated thermal processes which is used in test problems. Methods: Evolving a chemical network within time-dependent simulations requires the additional solution of a set of coupled advection-reaction equations for species and gas temperature. Second-order Strang-splitting is used to separate the advection part from the reaction part. The ordinary differential equation (ODE) system representing the reaction part is solved with a fourth-order generalized Runge-Kutta method applicable for stiff systems inherent to astrochemistry. Results: A series of tests was performed in order to check the correctness of numerical and technical implementation. Tests include well-known stiff ODE problems from the mathematical literature in order to confirm accuracy properties of the solver used as well as problems combining gasdynamics and chemistry. Overall, very satisfactory results are achieved. Conclusions: The NIRVANA code is now ready to handle astrochemical processes in time-dependent simulations. An easy-to-use interface allows implementation of complex networks including thermal processes
NASA Astrophysics Data System (ADS)
Diaz-Torres, Alexis
2011-04-01
A self-contained Fortran-90 program based on a three-dimensional classical dynamical reaction model with stochastic breakup is presented, which is a useful tool for quantifying complete and incomplete fusion, and breakup in reactions induced by weakly-bound two-body projectiles near the Coulomb barrier. The code calculates (i) integrated complete and incomplete fusion cross sections and their angular momentum distribution, (ii) the excitation energy distribution of the primary incomplete-fusion products, (iii) the asymptotic angular distribution of the incomplete-fusion products and the surviving breakup fragments, and (iv) breakup observables, such as angle, kinetic energy and relative energy distributions. Program summaryProgram title: PLATYPUS Catalogue identifier: AEIG_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIG_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 332 342 No. of bytes in distributed program, including test data, etc.: 344 124 Distribution format: tar.gz Programming language: Fortran-90 Computer: Any Unix/Linux workstation or PC with a Fortran-90 compiler Operating system: Linux or Unix RAM: 10 MB Classification: 16.9, 17.7, 17.8, 17.11 Nature of problem: The program calculates a wide range of observables in reactions induced by weakly-bound two-body nuclei near the Coulomb barrier. These include integrated complete and incomplete fusion cross sections and their spin distribution, as well as breakup observables (e.g. the angle, kinetic energy, and relative energy distributions of the fragments). Solution method: All the observables are calculated using a three-dimensional classical dynamical model combined with the Monte Carlo sampling of probability-density distributions. See Refs. [1,2] for further details. Restrictions: The
Cross Section Calculations of Deuteron-induced Reactions Using the Extended CCONE Code
NASA Astrophysics Data System (ADS)
Nakayama, S.; Araki, S.; Watanabe, Y.; Iwamoto, O.; Ye, T.; Ogata, K.
2014-04-01
We have extended the CCONE code to make it possible to calculate cross sections for deuteron-induced reactions. Elastic breakup and stripping reactions to continuum are calculated using another codes based on the Continuum-Discretized Coupled-Channels theory (CDCC) and the Glauber model, respectively, and the calculated results are inputted to the CCONE code as direct reaction components. Statistical decay from compound nuclei formed by nucleon stripping and deuteron absorption is calculated with the exciton and Hauser-Feshbach models implemented in the original CCONE code. The extended CCONE code is applied to analyses of deuteron-induced reactions on 27Al and 58Ni. CDCC calculations for deuteron elastic scattering show good agreement with the experimental data at incident energies of several tens of MeV. The calculated double-differential (d,xp) cross sections reproduce the measured ones at forward angles for incident energies of 56 and 100 MeV fairly well.
The CCONE Code System and its Application to Nuclear Data Evaluation for Fission and Other Reactions
NASA Astrophysics Data System (ADS)
Iwamoto, O.; Iwamoto, N.; Kunieda, S.; Minato, F.; Shibata, K.
2016-01-01
A computer code system, CCONE, was developed for nuclear data evaluation within the JENDL project. The CCONE code system integrates various nuclear reaction models needed to describe nucleon, light charged nuclei up to alpha-particle and photon induced reactions. The code is written in the C++ programming language using an object-oriented technology. At first, it was applied to neutron-induced reaction data on actinides, which were compiled into JENDL Actinide File 2008 and JENDL-4.0. It has been extensively used in various nuclear data evaluations for both actinide and non-actinide nuclei. The CCONE code has been upgraded to nuclear data evaluation at higher incident energies for neutron-, proton-, and photon-induced reactions. It was also used for estimating β-delayed neutron emission. This paper describes the CCONE code system indicating the concept and design of coding and inputs. Details of the formulation for modelings of the direct, pre-equilibrium and compound reactions are presented. Applications to the nuclear data evaluations such as neutron-induced reactions on actinides and medium-heavy nuclei, high-energy nucleon-induced reactions, photonuclear reaction and β-delayed neutron emission are mentioned.
NASA Technical Reports Server (NTRS)
Radhakrishnan, Krishnan; Bittker, David A.
1993-01-01
A general chemical kinetics and sensitivity analysis code for complex, homogeneous, gas-phase reactions is described. The main features of the code, LSENS, are its flexibility, efficiency and convenience in treating many different chemical reaction models. The models include static system, steady, one-dimensional, inviscid flow, shock initiated reaction, and a perfectly stirred reactor. In addition, equilibrium computations can be performed for several assigned states. An implicit numerical integration method, which works efficiently for the extremes of very fast and very slow reaction, is used for solving the 'stiff' differential equation systems that arise in chemical kinetics. For static reactions, sensitivity coefficients of all dependent variables and their temporal derivatives with respect to the initial values of dependent variables and/or the rate coefficient parameters can be computed. This paper presents descriptions of the code and its usage, and includes several illustrative example problems.
Cheetah: Starspot modeling code
NASA Astrophysics Data System (ADS)
Walkowicz, Lucianne; Thomas, Michael; Finkestein, Adam
2014-12-01
Cheetah models starspots in photometric data (lightcurves) by calculating the modulation of a light curve due to starspots. The main parameters of the program are the linear and quadratic limb darkening coefficients, stellar inclination, spot locations and sizes, and the intensity ratio of the spots to the stellar photosphere. Cheetah uses uniform spot contrast and the minimum number of spots needed to produce a good fit and ignores bright regions for the sake of simplicity.
Serpentinization reaction pathways: implications for modeling approach
Janecky, D.R.
1986-01-01
Experimental seawater-peridotite reaction pathways to form serpentinites at 300/sup 0/C, 500 bars, can be accurately modeled using the EQ3/6 codes in conjunction with thermodynamic and kinetic data from the literature and unpublished compilations. These models provide both confirmation of experimental interpretations and more detailed insight into hydrothermal reaction processes within the oceanic crust. The accuracy of these models depends on careful evaluation of the aqueous speciation model, use of mineral compositions that closely reproduce compositions in the experiments, and definition of realistic reactive components in terms of composition, thermodynamic data, and reaction rates.
Code System to Calculate Integral Parameters with Reaction Rates from WIMS Output.
Energy Science and Technology Software Center (ESTSC)
1994-10-25
Version 00 REACTION calculates different integral parameters related to neutron reactions on reactor lattices, from reaction rates calculated with WIMSD4 code, and comparisons with experimental values.
Developing a Multi-Dimensional Hydrodynamics Code with Astrochemical Reactions
NASA Astrophysics Data System (ADS)
Kwak, Kyujin; Yang, Seungwon
2015-08-01
The Atacama Large Millimeter/submillimeter Array (ALMA) revealed high resolution molecular lines some of which are still unidentified yet. Because formation of these astrochemical molecules has been seldom studied in traditional chemistry, observations of new molecular lines drew a lot of attention from not only astronomers but also chemists both experimental and theoretical. Theoretical calculations for the formation of these astrochemical molecules have been carried out providing reaction rates for some important molecules, and some of theoretical predictions have been measured in laboratories. The reaction rates for the astronomically important molecules are now collected to form databases some of which are publically available. By utilizing these databases, we develop a multi-dimensional hydrodynamics code that includes the reaction rates of astrochemical molecules. Because this type of hydrodynamics code is able to trace the molecular formation in a non-equilibrium fashion, it is useful to study the formation history of these molecules that affects the spatial distribution of some specific molecules. We present the development procedure of this code and some test problems in order to verify and validate the developed code.
HIBRA: A computer code for heavy ion binary reaction analysis employing ion track detectors
NASA Astrophysics Data System (ADS)
Jamil, Khalid; Ahmad, Siraj-ul-Islam; Manzoor, Shahid
2016-01-01
Collisions of heavy ions many times result in production of only two reaction products. Study of heavy ions using ion track detectors allows experimentalists to observe the track length in the plane of the detector, depth of the tracks in the volume of the detector and angles between the tracks on the detector surface, all known as track parameters. How to convert these into useful physics parameters such as masses, energies, momenta of the reaction products and the Q-values of the reaction? This paper describes the (a) model used to analyze binary reactions in terms of measured etched track parameters of the reaction products recorded in ion track detectors, and (b) the code developed for computing useful physics parameters for fast and accurate analysis of a large number of binary events. A computer code, HIBRA (Heavy Ion Binary Reaction Analysis) has been developed both in C++ and FORTRAN programming languages. It has been tested on the binary reactions from 12.5 MeV/u 84Kr ions incident upon U (natural) target deposited on mica ion track detector. The HIBRA code can be employed with any ion track detector for which range-velocity relation is available including the widely used CR-39 ion track detectors. This paper provides the source code of HIBRA in C++ language along with input and output data to test the program.
Visualized kinematics code for two-body nuclear reactions
NASA Astrophysics Data System (ADS)
Lee, E. J.; Chae, K. Y.
2016-05-01
The one or few nucleon transfer reaction has been a great tool for investigating the single-particle properties of a nucleus. Both stable and exotic beams are utilized to study transfer reactions in normal and inverse kinematics, respectively. Because many energy levels of the heavy recoil from the two-body nuclear reaction can be populated by using a single beam energy, identifying each populated state, which is not often trivial owing to high level-density of the nucleus, is essential. For identification of the energy levels, a visualized kinematics code called VISKIN has been developed by utilizing the Java programming language. The development procedure, usage, and application of the VISKIN is reported.
The GNASH preequilibrium-statistical nuclear model code
Arthur, E. D.
1988-01-01
The following report is based on materials presented in a series of lectures at the International Center for Theoretical Physics, Trieste, which were designed to describe the GNASH preequilibrium statistical model code and its use. An overview is provided of the code with emphasis upon code's calculational capabilities and the theoretical models that have been implemented in it. Two sample problems are discussed, the first dealing with neutron reactions on /sup 58/Ni. the second illustrates the fission model capabilities implemented in the code and involves n + /sup 235/U reactions. Finally a description is provided of current theoretical model and code development underway. Examples of calculated results using these new capabilities are also given. 19 refs., 17 figs., 3 tabs.
Assessment of nuclear-reaction codes for proton-induced reactions on light nuclei below 250 MeV
NASA Astrophysics Data System (ADS)
Braunn, Benjamin; Boudard, Alain; David, Jean-Christophe; Koning, Arjan J.; Leprince, Anne; Leray, Sylvie; Mancusi, Davide
2015-07-01
We assess the suitability of nuclear-reaction codes for the generation of accurate cross-section libraries targeted at the simulation of the transport of high-energy protons (up to 250 MeV) in the human body, or in any material containing light nuclides. To this end we present an extensive study of elastic, reaction and fragmentation cross sections for proton-induced reactions on several nuclides. We compare TALYS evaluations against experimental data and, wherever applicable, against the predictions of the INCL/ABLA07 nuclear-reaction model. The TALYS evaluations have been cast in the form of a new cross-section library, which also includes evaluated proton-proton cross sections based on the NN-OnLine tool.
The Variance Reaction Time Model
ERIC Educational Resources Information Center
Sikstrom, Sverker
2004-01-01
The variance reaction time model (VRTM) is proposed to account for various recognition data on reaction time, the mirror effect, receiver-operating-characteristic (ROC) curves, etc. The model is based on simple and plausible assumptions within a neural network: VRTM is a two layer neural network where one layer represents items and one layer…
Material model library for explicit numerical codes
Hofmann, R.; Dial, B.W.
1982-08-01
A material model logic structure has been developed which is useful for most explicit finite-difference and explicit finite-element Lagrange computer codes. This structure has been implemented and tested in the STEALTH codes to provide an example for researchers who wish to implement it in generically similar codes. In parallel with these models, material parameter libraries have been created for the implemented models for materials which are often needed in DoD applications.
A reaction-diffusion-based coding rate control mechanism for camera sensor networks.
Yamamoto, Hiroshi; Hyodo, Katsuya; Wakamiya, Naoki; Murata, Masayuki
2010-01-01
A wireless camera sensor network is useful for surveillance and monitoring for its visibility and easy deployment. However, it suffers from the limited capacity of wireless communication and a network is easily overflown with a considerable amount of video traffic. In this paper, we propose an autonomous video coding rate control mechanism where each camera sensor node can autonomously determine its coding rate in accordance with the location and velocity of target objects. For this purpose, we adopted a biological model, i.e., reaction-diffusion model, inspired by the similarity of biological spatial patterns and the spatial distribution of video coding rate. Through simulation and practical experiments, we verify the effectiveness of our proposal. PMID:22163620
A Reaction-Diffusion-Based Coding Rate Control Mechanism for Camera Sensor Networks
Yamamoto, Hiroshi; Hyodo, Katsuya; Wakamiya, Naoki; Murata, Masayuki
2010-01-01
A wireless camera sensor network is useful for surveillance and monitoring for its visibility and easy deployment. However, it suffers from the limited capacity of wireless communication and a network is easily overflown with a considerable amount of video traffic. In this paper, we propose an autonomous video coding rate control mechanism where each camera sensor node can autonomously determine its coding rate in accordance with the location and velocity of target objects. For this purpose, we adopted a biological model, i.e., reaction-diffusion model, inspired by the similarity of biological spatial patterns and the spatial distribution of video coding rate. Through simulation and practical experiments, we verify the effectiveness of our proposal. PMID:22163620
Evaluation of help model replacement codes
Whiteside, Tad; Hang, Thong; Flach, Gregory
2009-07-01
This work evaluates the computer codes that are proposed to be used to predict percolation of water through the closure-cap and into the waste containment zone at the Department of Energy closure sites. This work compares the currently used water-balance code (HELP) with newly developed computer codes that use unsaturated flow (Richards’ equation). It provides a literature review of the HELP model and the proposed codes, which result in two recommended codes for further evaluation: HYDRUS-2D3D and VADOSE/W. This further evaluation involved performing actual simulations on a simple model and comparing the results of those simulations to those obtained with the HELP code and the field data. From the results of this work, we conclude that the new codes perform nearly the same, although moving forward, we recommend HYDRUS-2D3D.
Reduction of chemical reaction models
NASA Technical Reports Server (NTRS)
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.
Propulsive Reaction Control System Model
NASA Technical Reports Server (NTRS)
Brugarolas, Paul; Phan, Linh H.; Serricchio, Frederick; San Martin, Alejandro M.
2011-01-01
This software models a propulsive reaction control system (RCS) for guidance, navigation, and control simulation purposes. The model includes the drive electronics, the electromechanical valve dynamics, the combustion dynamics, and thrust. This innovation follows the Mars Science Laboratory entry reaction control system design, and has been created to meet the Mars Science Laboratory (MSL) entry, descent, and landing simulation needs. It has been built to be plug-and-play on multiple MSL testbeds [analysis, Monte Carlo, flight software development, hardware-in-the-loop, and ATLO (assembly, test and launch operations) testbeds]. This RCS model is a C language program. It contains two main functions: the RCS electronics model function that models the RCS FPGA (field-programmable-gate-array) processing and commanding of the RCS valve, and the RCS dynamic model function that models the valve and combustion dynamics. In addition, this software provides support functions to initialize the model states, set parameters, access model telemetry, and access calculated thruster forces.
From Verified Models to Verifiable Code
NASA Technical Reports Server (NTRS)
Lensink, Leonard; Munoz, Cesar A.; Goodloe, Alwyn E.
2009-01-01
Declarative specifications of digital systems often contain parts that can be automatically translated into executable code. Automated code generation may reduce or eliminate the kinds of errors typically introduced through manual code writing. For this approach to be effective, the generated code should be reasonably efficient and, more importantly, verifiable. This paper presents a prototype code generator for the Prototype Verification System (PVS) that translates a subset of PVS functional specifications into an intermediate language and subsequently to multiple target programming languages. Several case studies are presented to illustrate the tool's functionality. The generated code can be analyzed by software verification tools such as verification condition generators, static analyzers, and software model-checkers to increase the confidence that the generated code is correct.
Reaction models in nuclear astrophysics
NASA Astrophysics Data System (ADS)
Descouvemont, Pierre
2016-05-01
We present different reaction models commonly used in nuclear astrophysics, in particular for the nucleosynthesis of light elements. Pioneering works were performed within the potential model, where the internal structure of the colliding nuclei is completely ignored. Significant advances in microscopic cluster models provided the first microscopic description of the 3He(α,&gamma)7 Be reaction more than thirty years ago. In this approach, the calculations are based on an effective nucleon-nucleon interaction, but the cluster approximation should be made to simplify the calculations. Nowadays, modern microscopic calculations are able to go beyond the cluster approximation, and aim at finding exact solutions of the Schrödinger equation with realistic nucleon-nucleon interactions. We discuss recent examples on the d+d reactions at low energies.
COLD-SAT Dynamic Model Computer Code
NASA Technical Reports Server (NTRS)
Bollenbacher, G.; Adams, N. S.
1995-01-01
COLD-SAT Dynamic Model (CSDM) computer code implements six-degree-of-freedom, rigid-body mathematical model for simulation of spacecraft in orbit around Earth. Investigates flow dynamics and thermodynamics of subcritical cryogenic fluids in microgravity. Consists of three parts: translation model, rotation model, and slosh model. Written in FORTRAN 77.
NUCLEAR REACTION MODELING FOR RIA ISOL TARGET DESIGN
S. MASHNIK; ET AL
2001-03-01
Los Alamos scientists are collaborating with researchers at Argonne and Oak Ridge on the development of improved nuclear reaction physics for modeling radionuclide production in ISOL targets. This is being done in the context of the MCNPX simulation code, which is a merger of MCNP and the LAHET intranuclear cascade code, and simulates both nuclear reaction cross sections and radiation transport in the target. The CINDER code is also used to calculate the time-dependent nuclear decays for estimating induced radioactivities. They give an overview of the reaction physics improvements they are addressing, including intranuclear cascade (INC) physics, where recent high-quality inverse-kinematics residue data from GSI have led to INC spallation and fission model improvements; and preequilibrium reactions important in modeling (p,xn) and (p,xnyp) cross sections for the production of nuclides far from stability.
Genetic coding and gene expression - new Quadruplet genetic coding model
NASA Astrophysics Data System (ADS)
Shankar Singh, Rama
2012-07-01
Successful demonstration of human genome project has opened the door not only for developing personalized medicine and cure for genetic diseases, but it may also answer the complex and difficult question of the origin of life. It may lead to making 21st century, a century of Biological Sciences as well. Based on the central dogma of Biology, genetic codons in conjunction with tRNA play a key role in translating the RNA bases forming sequence of amino acids leading to a synthesized protein. This is the most critical step in synthesizing the right protein needed for personalized medicine and curing genetic diseases. So far, only triplet codons involving three bases of RNA, transcribed from DNA bases, have been used. Since this approach has several inconsistencies and limitations, even the promise of personalized medicine has not been realized. The new Quadruplet genetic coding model proposed and developed here involves all four RNA bases which in conjunction with tRNA will synthesize the right protein. The transcription and translation process used will be the same, but the Quadruplet codons will help overcome most of the inconsistencies and limitations of the triplet codes. Details of this new Quadruplet genetic coding model and its subsequent potential applications including relevance to the origin of life will be presented.
Transmutation Fuel Performance Code Thermal Model Verification
Gregory K. Miller; Pavel G. Medvedev
2007-09-01
FRAPCON fuel performance code is being modified to be able to model performance of the nuclear fuels of interest to the Global Nuclear Energy Partnership (GNEP). The present report documents the effort for verification of the FRAPCON thermal model. It was found that, with minor modifications, FRAPCON thermal model temperature calculation agrees with that of the commercial software ABAQUS (Version 6.4-4). This report outlines the methodology of the verification, code input, and calculation results.
Comprehensive Nuclear Model Code, Nucleons, Ions, Induced Cross-Sections
Energy Science and Technology Software Center (ESTSC)
2002-09-27
EMPIRE-II is a flexible code for calculation of nuclear reactions in the frame of combined op0tical, Multistep Direct (TUL), Multistep Compound (NVWY) and statistical (Hauser-Feshbach) models. Incident particle can be a nucleon or any nucleus (Heavy Ion). Isomer ratios, residue production cross sections and emission spectra for neutrons, protons, alpha- particles, gamma-rays, and one type of Light Ion can be calculated. The energy range starts just above the resonance region for neutron induced reactions andmore » extends up to several hundreds of MeV for the Heavy Ion induced reactions.« less
Comprehensive Nuclear Model Code, Nucleons, Ions, Induced Cross-Sections
2002-09-27
EMPIRE-II is a flexible code for calculation of nuclear reactions in the frame of combined op0tical, Multistep Direct (TUL), Multistep Compound (NVWY) and statistical (Hauser-Feshbach) models. Incident particle can be a nucleon or any nucleus (Heavy Ion). Isomer ratios, residue production cross sections and emission spectra for neutrons, protons, alpha- particles, gamma-rays, and one type of Light Ion can be calculated. The energy range starts just above the resonance region for neutron induced reactions and extends up to several hundreds of MeV for the Heavy Ion induced reactions.
Finite element code development for modeling detonation of HMX composites
NASA Astrophysics Data System (ADS)
Duran, Adam; Sundararaghavan, Veera
2015-06-01
In this talk, we present a hydrodynamics code for modeling shock and detonation waves in HMX. A stable efficient solution strategy based on a Taylor-Galerkin finite element (FE) discretization was developed to solve the reactive Euler equations. In our code, well calibrated equations of state for the solid unreacted material and gaseous reaction products have been implemented, along with a chemical reaction scheme and a mixing rule to define the properties of partially reacted states. A linear Gruneisen equation of state was employed for the unreacted HMX calibrated from experiments. The JWL form was used to model the EOS of gaseous reaction products. It is assumed that the unreacted explosive and reaction products are in both pressure and temperature equilibrium. The overall specific volume and internal energy was computed using the rule of mixtures. Arrhenius kinetics scheme was integrated to model the chemical reactions. A locally controlled dissipation was introduced that induces a non-oscillatory stabilized scheme for the shock front. The FE model was validated using analytical solutions for sod shock and ZND strong detonation models and then used to perform 2D and 3D shock simulations. We will present benchmark problems for geometries in which a single HMX crystal is subjected to a shock condition. Our current progress towards developing microstructural models of HMX/binder composite will also be discussed.
Generation of Java code from Alvis model
NASA Astrophysics Data System (ADS)
Matyasik, Piotr; Szpyrka, Marcin; Wypych, Michał
2015-12-01
Alvis is a formal language that combines graphical modelling of interconnections between system entities (called agents) and a high level programming language to describe behaviour of any individual agent. An Alvis model can be verified formally with model checking techniques applied to the model LTS graph that represents the model state space. This paper presents transformation of an Alvis model into executable Java code. Thus, the approach provides a method of automatic generation of a Java application from formally verified Alvis model.
Modelling reaction kinetics inside cells
Grima, Ramon; Schnell, Santiago
2009-01-01
In the past decade, advances in molecular biology such as the development of non-invasive single molecule imaging techniques have given us a window into the intricate biochemical activities that occur inside cells. In this article we review four distinct theoretical and simulation frameworks: (1) non-spatial and deterministic, (2) spatial and deterministic, (3) non-spatial and stochastic and (4) spatial and stochastic. Each framework can be suited to modelling and interpreting intracellular reaction kinetics. By estimating the fundamental length scales, one can roughly determine which models are best suited for the particular reaction pathway under study. We discuss differences in prediction between the four modelling methodologies. In particular we show that taking into account noise and space does not simply add quantitative predictive accuracy but may also lead to qualitatively different physiological predictions, unaccounted for by classical deterministic models. PMID:18793122
Spatial model of autocatalytic reactions
NASA Astrophysics Data System (ADS)
de Anna, Pietro; di Patti, Francesca; Fanelli, Duccio; McKane, Alan J.; Dauxois, Thierry
2010-05-01
Biological cells with all of their surface structure and complex interior stripped away are essentially vesicles—membranes composed of lipid bilayers which form closed sacs. Vesicles are thought to be relevant as models of primitive protocells, and they could have provided the ideal environment for prebiotic reactions to occur. In this paper, we investigate the stochastic dynamics of a set of autocatalytic reactions, within a spatially bounded domain, so as to mimic a primordial cell. The discreteness of the constituents of the autocatalytic reactions gives rise to large sustained oscillations even when the number of constituents is quite large. These oscillations are spatiotemporal in nature, unlike those found in previous studies, which consisted only of temporal oscillations. We speculate that these oscillations may have a role in seeding membrane instabilities which lead to vesicle division. In this way synchronization could be achieved between protocell growth and the reproduction rate of the constituents (the protogenetic material) in simple protocells.
Fluid-Rock Interaction Models: Code Release and Results
NASA Astrophysics Data System (ADS)
Bolton, E. W.
2006-12-01
Numerical models our group has developed for understanding the role of kinetic processes during fluid-rock interaction will be released free to the public. We will also present results that highlight the importance of kinetic processes. The author is preparing manuals describing the numerical methods used, as well as "how-to" guides for using the models. The release will include input files, full in-line code documentation of the FORTRAN source code, and instructions for use of model output for visualization and analysis. The aqueous phase (weathering) and supercritical (mixed-volatile metamorphic) fluid flow and reaction models for porous media will be released separately. These codes will be useful as teaching and research tools. The codes may be run on current generation personal computers. Although other codes are available for attacking some of the problems we address, unique aspects of our codes include sub-grid-scale grain models to track grain size changes, as well as dynamic porosity and permeability. Also, as the flow field can change significantly over the course of the simulation, efficient solution methods have been developed for the repeated solution of Poisson-type equations that arise from Darcy's law. These include sparse-matrix methods as well as the even more efficient spectral-transform technique. Results will be presented for kinetic control of reaction pathways and for heterogeneous media. Codes and documentation for modeling intra-grain diffusion of trace elements and isotopes, and exchange of these between grains and moving fluids will also be released. The unique aspect of this model is that it includes concurrent diffusion and grain growth or dissolution for multiple mineral types (low-diffusion regridding has been developed to deal with the moving-boundary problem at the fluid/mineral interface). Results for finite diffusion rates will be compared to batch and fractional melting models. Additional code and documentation will be released
SWAAM-LT: The long-term, sodium/water reaction analysis method computer code
Shin, Y.W.; Chung, H.H.; Wiedermann, A.H.; Tanabe, H.
1993-01-01
The SWAAM-LT Code, developed for analysis of long-term effects of sodium/water reactions, is discussed. The theoretical formulation of the code is described, including the introduction of system matrices for ease of computer programming as a general system code. Also, some typical results of the code predictions for available large scale tests are presented. Test data for the steam generator design with the cover-gas feature and without the cover-gas feature are available and analyzed. The capabilities and limitations of the code are then discussed in light of the comparison between the code prediction and the test data.
Predictive coding as a model of cognition.
Spratling, M W
2016-08-01
Previous work has shown that predictive coding can provide a detailed explanation of a very wide range of low-level perceptual processes. It is also widely believed that predictive coding can account for high-level, cognitive, abilities. This article provides support for this view by showing that predictive coding can simulate phenomena such as categorisation, the influence of abstract knowledge on perception, recall and reasoning about conceptual knowledge, context-dependent behavioural control, and naive physics. The particular implementation of predictive coding used here (PC/BC-DIM) has previously been used to simulate low-level perceptual behaviour and the neural mechanisms that underlie them. This algorithm thus provides a single framework for modelling both perceptual and cognitive brain function. PMID:27118562
PP: A graphics post-processor for the EQ6 reaction path code
Stockman, H.W.
1994-09-01
The PP code is a graphics post-processor and plotting program for EQ6, a popular reaction-path code. PP runs on personal computers, allocates memory dynamically, and can handle very large reaction path runs. Plots of simple variable groups, such as fluid and solid phase composition, can be obtained with as few as two keystrokes. Navigation through the list of reaction path variables is simple and efficient. Graphics files can be exported for inclusion in word processing documents and spreadsheets, and experimental data may be imported and superposed on the reaction path runs. The EQ6 thermodynamic database can be searched from within PP, to simplify interpretation of complex plots.
Reaction Wheel Disturbance Model Extraction Software - RWDMES
NASA Technical Reports Server (NTRS)
Blaurock, Carl
2009-01-01
densities); converting PSDs to order analysis data; extracting harmonics; initializing and simultaneously tuning a harmonic model and a wheel structural model; initializing and tuning a broadband model; and verifying the harmonic/broadband/structural model against the measurement data. Functional operation is through a MATLAB GUI that loads test data, performs the various analyses, plots evaluation data for assessment and refinement of analysis parameters, and exports the data to documentation or downstream analysis code. The harmonic models are defined as specified functions of frequency, typically speed-squared. The reaction wheel structural model is realized as mass, damping, and stiffness matrices (typically from a finite element analysis package) with the addition of a gyroscopic forcing matrix. The broadband noise model is realized as a set of speed-dependent filters. The tuning of the combined model is performed using nonlinear least squares techniques. RWDMES is implemented as a MATLAB toolbox comprising the Fit Manager for performing the model extraction, Data Manager for managing input data and output models, the Gyro Manager for modifying wheel structural models, and the Harmonic Editor for evaluating and tuning harmonic models. This software was validated using data from Goodrich E wheels, and from GSFC Lunar Reconnaissance Orbiter (LRO) wheels. The validation testing proved that RWDMES has the capability to extract accurate disturbance models from flight reaction wheels with minimal user effort.
Internal Dosimetry Code System Using Biokinetics Models
Energy Science and Technology Software Center (ESTSC)
2003-11-12
Version 00 InDose is an internal dosimetry code to calculate dose estimations using biokinetic models (presented in ICRP-56 to ICRP71) as well as older ones. The code uses the ICRP-66 respiratory tract model and the ICRP-30 gastrointestinal tract model as well as the new and old biokinetic models. The code was written in such a way that the user can change any parameters of any one of the models without recompiling the code. All parametersmore » are given in well annotated parameters files that the user may change. As default, these files contain the values listed in ICRP publications. The full InDose code was planned to have three parts: 1) the main part includes the uptake and systemic models and is used to calculate the activities in the body tissues and excretion as a function of time for a given intake. 2) An optimization module for automatic estimation of the intake for a specific exposure case. 3) A module to calculate the dose due to the estimated intake. Currently, the code is able to perform only it`s main task (part 1) while the other two have to be done externally using other tools. In the future, developers would like to add these modules in order to provide a complete solution. The code was tested extensively to verify accuracy of its results. The verification procedure was divided into three parts: 1) verification of the implementation of each model, 2) verification of the integrity of the whole code, and 3) usability test. The first two parts consisted of comparing results obtained with InDose to published results for the same cases. For example ICRP-78 monitoring data. The last part consisted of participating in the 3rd EIE-IDA and assessing some of the scenarios provided in this exercise. These tests where presented in a few publications. Good agreement was found between the results of InDose and published data.« less
Spallation reactions: A successful interplay between modeling and applications
NASA Astrophysics Data System (ADS)
David, J.-C.
2015-06-01
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 200MeV deuterons and 400MeV 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. In the same year, R. Serber described 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 workshop 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 improvements achieved since Serber. Particle transport codes can then rely on such spallation models to treat the reactions between a light particle and an atomic nucleus with energies spanning from few tens of MeV up to some GeV. An overview of the spallation reactions modeling is presented in order to point out the incomparable contribution of models based on basic physics to numerous applications where such reactions occur. Validations or benchmarks, which are necessary steps in the improvement process, are also addressed, as well as the potential future domains of development. Spallation reactions modeling is a representative case of continuous studies aiming at understanding a reaction mechanism and which end up in a powerful tool.
SORD: A New Rupture Dynamics Modeling Code
NASA Astrophysics Data System (ADS)
Ely, G.; Minster, B.; Day, S.
2005-12-01
We report on our progress in validating our rupture dynamics modeling code, capable of dealing with nonplanar faults and surface topography. The method uses a "mimetic" approach to model spontaneous rupture on a fault within a 3D isotropic anelastic solid, wherein the equations of motion are approximated with a second order Support-Operator method on a logically rectangular mesh. Grid cells are not required to be parallelepipeds, however, so that non-rectangular meshes can be supported to model complex regions. However, for areas in the mesh which are in fact rectangular, the code uses a streamlined version of the algorithm that takes advantage of the simplifications of the operators in such areas. The fault itself is modeled using a double node technique, and the rheology on the fault surface is modeled through a slip-weakening, frictional, internal boundary condition. The Support Operator Rupture Dynamics (SORD) code, was prototyped in MATLAB, and all algorithms have been validated against known (including analytical solutions, eg Kostrov, 1964) solutions or previously validated solutions. This validation effort is conducted in the context of the SCEC Dynamic Rupture model validation effort led by R. Archuleta and R. Harris. Absorbing boundaries at the model edges are handled using the perfectly matched layers method (PML) (Olsen & Marcinkovich, 2003). PML is shown to work extremely well on rectangular meshes. We show that our implementation is also effective on non-rectangular meshes under the restriction that the boundary be planar. For validation of the model we use a variety of test cases using two types of meshes: a rectangular mesh and skewed mesh. The skewed mesh amplifies any biases caused by the Support-Operator method on non-rectangular elements. Wave propagation and absorbing boundaries are tested with a spherical wave source. Rupture dynamics on a planar fault are tested against (1) a Kostrov analytical solution, (2) data from foam rubber scale models
28 CFR 36.607 - Guidance concerning model codes.
Code of Federal Regulations, 2013 CFR
2013-07-01
... 28 Judicial Administration 1 2013-07-01 2013-07-01 false Guidance concerning model codes. 36.607... Codes § 36.607 Guidance concerning model codes. Upon application by an authorized representative of a private entity responsible for developing a model code, the Assistant Attorney General may review...
28 CFR 36.607 - Guidance concerning model codes.
Code of Federal Regulations, 2014 CFR
2014-07-01
... 28 Judicial Administration 1 2014-07-01 2014-07-01 false Guidance concerning model codes. 36.607... Codes § 36.607 Guidance concerning model codes. Upon application by an authorized representative of a private entity responsible for developing a model code, the Assistant Attorney General may review...
28 CFR 36.607 - Guidance concerning model codes.
Code of Federal Regulations, 2012 CFR
2012-07-01
... 28 Judicial Administration 1 2012-07-01 2012-07-01 false Guidance concerning model codes. 36.607... Codes § 36.607 Guidance concerning model codes. Upon application by an authorized representative of a private entity responsible for developing a model code, the Assistant Attorney General may review...
28 CFR 36.607 - Guidance concerning model codes.
Code of Federal Regulations, 2011 CFR
2011-07-01
... 28 Judicial Administration 1 2011-07-01 2011-07-01 false Guidance concerning model codes. 36.607... Codes § 36.607 Guidance concerning model codes. Upon application by an authorized representative of a private entity responsible for developing a model code, the Assistant Attorney General may review...
Computerized reduction of elementary reaction sets for combustion modeling
NASA Technical Reports Server (NTRS)
Wikstrom, Carl V.
1991-01-01
If the entire set of elementary reactions is to be solved in the modeling of chemistry in computational fluid dynamics, a set of stiff ordinary differential equations must be integrated. Some of the reactions take place at very high rates, requiring short time steps, while others take place more slowly and make little progress in the short time step integration. The goal is to develop a procedure to automatically obtain sets of finite rate equations, consistent with a partial equilibrium assumptions, from an elementary set appropriate to local conditions. The possibility of computerized reaction reduction was demonstrated. However, the ability to use the reduced reaction set depends on the ability of the CFD approach in incorporate partial equilibrium calculations into the computer code. Therefore, the results should be tested on a code with partial equilibrium capability.
Modeling Enzymatic Reactions in Proteins.
NASA Astrophysics Data System (ADS)
Friesner, Richard
2007-03-01
We will discuss application of our density functional (DFT)-based QM/MM methodology to modeling a variety of protein active sites, including methane monooxygenase, myoglobin, and cytochrome P450. In addition to the calculation of intermediates, transition states, and rate constants, we will discuss modeling of reactions requiring protein conformational changes. Our methodology reliably achieves small errors as a result of imposition of the QM/MM boundary. However, the accuracy of DFT methods can vary significantly with the type of system under study. We will discuss a novel approach to the reduction of errors in gradient corrected and hybrid DFT functionals, using empirical localized orbital corrections (DFT-LOC), which addresses this problem effectively. For example, the mean unsigned error in atomization energies for the G3 data set using the B3LYP-LOC model is 0.8 kcal/mole, as compared with 4.8 kcal/mole for B3LYP and 1.0 kcal/mole for G3 theory.
Fixed-fugacity option for the EQ6 geochemical reaction path code
Delany, J.M.; Wolery, T.J.
1984-12-20
EQ3/6 is a software package used to model aqueous geochemical systems. The EQ6 code allows reaction paths of dynamic systems to be calculated. This report describes a new option for the EQ6 computer program that permits the fugacity of any gas in the EQ6 data base to be set to a fixed value. This capability permits simulation of the effect of rapid chemical exchange with a large external gas reservoir by allowing the user to fix the fugacities of selected gas species. Geochemical environments such as groundwater systems open to the atmosphere (e.g., the unsaturated zone), natural aqueous systems that form closed systems at depth, and experimental systems that use controlled atmospheres can be modeled. Two of the principal geochemical weathering agents, CO{sub 2} and O{sub 2}, are the most likely gas species for which this type of exchange may be important. An example of the effect of constant CO{sub 2} fugacity on both open and closed systems is shown for the case of albite dissolution (NaAlSi{sub 3}O{sub 8}) in distilled water. This example demonstrates that the effects of imposed fugacities on geochemical systems can be considerable. This computer code is used in the Nevada Nuclear Waste Storage Investigations Project. 15 refs., 8 figs.
Rapid installation of numerical models in multiple parent codes
Brannon, R.M.; Wong, M.K.
1996-10-01
A set of``model interface guidelines``, called MIG, is offered as a means to more rapidly install numerical models (such as stress-strain laws) into any parent code (hydrocode, finite element code, etc.) without having to modify the model subroutines. The model developer (who creates the model package in compliance with the guidelines) specifies the model`s input and storage requirements in a standardized way. For portability, database management (such as saving user inputs and field variables) is handled by the parent code. To date, NUG has proved viable in beta installations of several diverse models in vectorized and parallel codes written in different computer languages. A NUG-compliant model can be installed in different codes without modifying the model`s subroutines. By maintaining one model for many codes, MIG facilitates code-to-code comparisons and reduces duplication of effort potentially reducing the cost of installing and sharing models.
Dynamic alignment models for neural coding.
Kollmorgen, Sepp; Hahnloser, Richard H R
2014-03-01
Recently, there have been remarkable advances in modeling the relationships between the sensory environment, neuronal responses, and behavior. However, most models cannot encompass variable stimulus-response relationships such as varying response latencies and state or context dependence of the neural code. Here, we consider response modeling as a dynamic alignment problem and model stimulus and response jointly by a mixed pair hidden Markov model (MPH). In MPHs, multiple stimulus-response relationships (e.g., receptive fields) are represented by different states or groups of states in a Markov chain. Each stimulus-response relationship features temporal flexibility, allowing modeling of variable response latencies, including noisy ones. We derive algorithms for learning of MPH parameters and for inference of spike response probabilities. We show that some linear-nonlinear Poisson cascade (LNP) models are a special case of MPHs. We demonstrate the efficiency and usefulness of MPHs in simulations of both jittered and switching spike responses to white noise and natural stimuli. Furthermore, we apply MPHs to extracellular single and multi-unit data recorded in cortical brain areas of singing birds to showcase a novel method for estimating response lag distributions. MPHs allow simultaneous estimation of receptive fields, latency statistics, and hidden state dynamics and so can help to uncover complex stimulus response relationships that are subject to variable timing and involve diverse neural codes. PMID:24625448
NASA Technical Reports Server (NTRS)
Radhakrishnan, Krishnan; Bittker, David A.
1994-01-01
LSENS, the Lewis General Chemical Kinetics Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 2 of a series of three reference publications that describe LSENS, provide a detailed guide to its usage, and present many example problems. Part 2 describes the code, how to modify it, and its usage, including preparation of the problem data file required to execute LSENS. Code usage is illustrated by several example problems, which further explain preparation of the problem data file and show how to obtain desired accuracy in the computed results. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions. Part 1 (NASA RP-1328) derives the governing equations describes the numerical solution procedures for the types of problems that can be solved by lSENS. Part 3 (NASA RP-1330) explains the kinetics and kinetics-plus-sensitivity-analysis problems supplied with LSENS and presents sample results.
Nasrabadi, M. N. Sepiani, M.
2015-03-30
Production of medical radioisotopes is one of the most important tasks in the field of nuclear technology. These radioactive isotopes are mainly produced through variety nuclear process. In this research, excitation functions and nuclear reaction mechanisms are studied for simulation of production of these radioisotopes in the TALYS, EMPIRE and LISE++ reaction codes, then parameters and different models of nuclear level density as one of the most important components in statistical reaction models are adjusted for optimum production of desired radioactive yields.
NASA Astrophysics Data System (ADS)
Nasrabadi, M. N.; Sepiani, M.
2015-03-01
Production of medical radioisotopes is one of the most important tasks in the field of nuclear technology. These radioactive isotopes are mainly produced through variety nuclear process. In this research, excitation functions and nuclear reaction mechanisms are studied for simulation of production of these radioisotopes in the TALYS, EMPIRE & LISE++ reaction codes, then parameters and different models of nuclear level density as one of the most important components in statistical reaction models are adjusted for optimum production of desired radioactive yields.
MEMOPS: data modelling and automatic code generation.
Fogh, Rasmus H; Boucher, Wayne; Ionides, John M C; Vranken, Wim F; Stevens, Tim J; Laue, Ernest D
2010-01-01
In recent years the amount of biological data has exploded to the point where much useful information can only be extracted by complex computational analyses. Such analyses are greatly facilitated by metadata standards, both in terms of the ability to compare data originating from different sources, and in terms of exchanging data in standard forms, e.g. when running processes on a distributed computing infrastructure. However, standards thrive on stability whereas science tends to constantly move, with new methods being developed and old ones modified. Therefore maintaining both metadata standards, and all the code that is required to make them useful, is a non-trivial problem. Memops is a framework that uses an abstract definition of the metadata (described in UML) to generate internal data structures and subroutine libraries for data access (application programming interfaces--APIs--currently in Python, C and Java) and data storage (in XML files or databases). For the individual project these libraries obviate the need for writing code for input parsing, validity checking or output. Memops also ensures that the code is always internally consistent, massively reducing the need for code reorganisation. Across a scientific domain a Memops-supported data model makes it easier to support complex standards that can capture all the data produced in a scientific area, share them among all programs in a complex software pipeline, and carry them forward to deposition in an archive. The principles behind the Memops generation code will be presented, along with example applications in Nuclear Magnetic Resonance (NMR) spectroscopy and structural biology. PMID:20375445
NASA Technical Reports Server (NTRS)
Bittker, David A.; Radhakrishnan, Krishnan
1994-01-01
LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 3 of a series of three reference publications that describe LSENS, provide a detailed guide to its usage, and present many example problems. Part 3 explains the kinetics and kinetics-plus-sensitivity analysis problems supplied with LSENS and presents sample results. These problems illustrate the various capabilities of, and reaction models that can be solved by, the code and may provide a convenient starting point for the user to construct the problem data file required to execute LSENS. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions.
24 CFR 200.926b - Model codes.
Code of Federal Regulations, 2010 CFR
2010-04-01
... 24 Housing and Urban Development 2 2010-04-01 2010-04-01 false Model codes. 200.926b Section 200... DEVELOPMENT GENERAL INTRODUCTION TO FHA PROGRAMS Minimum Property Standards § 200.926b Model codes. (a) Incorporation by reference. The following model code publications are incorporated by reference in...
24 CFR 200.926b - Model codes.
Code of Federal Regulations, 2014 CFR
2014-04-01
... 24 Housing and Urban Development 2 2014-04-01 2014-04-01 false Model codes. 200.926b Section 200... DEVELOPMENT GENERAL INTRODUCTION TO FHA PROGRAMS Minimum Property Standards § 200.926b Model codes. (a) Incorporation by reference. The following model code publications are incorporated by reference in...
49 CFR 41.120 - Acceptable model codes.
Code of Federal Regulations, 2014 CFR
2014-10-01
... 49 Transportation 1 2014-10-01 2014-10-01 false Acceptable model codes. 41.120 Section 41.120 Transportation Office of the Secretary of Transportation SEISMIC SAFETY § 41.120 Acceptable model codes. (a) This... of this part. (b)(1) The following are model codes which have been found to provide a level...
24 CFR 200.926b - Model codes.
Code of Federal Regulations, 2013 CFR
2013-04-01
... 24 Housing and Urban Development 2 2013-04-01 2013-04-01 false Model codes. 200.926b Section 200... DEVELOPMENT GENERAL INTRODUCTION TO FHA PROGRAMS Minimum Property Standards § 200.926b Model codes. (a) Incorporation by reference. The following model code publications are incorporated by reference in...
49 CFR 41.120 - Acceptable model codes.
Code of Federal Regulations, 2010 CFR
2010-10-01
... 49 Transportation 1 2010-10-01 2010-10-01 false Acceptable model codes. 41.120 Section 41.120 Transportation Office of the Secretary of Transportation SEISMIC SAFETY § 41.120 Acceptable model codes. (a) This... of this part. (b)(1) The following are model codes which have been found to provide a level...
24 CFR 200.926b - Model codes.
Code of Federal Regulations, 2012 CFR
2012-04-01
... 24 Housing and Urban Development 2 2012-04-01 2012-04-01 false Model codes. 200.926b Section 200... DEVELOPMENT GENERAL INTRODUCTION TO FHA PROGRAMS Minimum Property Standards § 200.926b Model codes. (a) Incorporation by reference. The following model code publications are incorporated by reference in...
24 CFR 200.926b - Model codes.
Code of Federal Regulations, 2011 CFR
2011-04-01
... 24 Housing and Urban Development 2 2011-04-01 2011-04-01 false Model codes. 200.926b Section 200... DEVELOPMENT GENERAL INTRODUCTION TO FHA PROGRAMS Minimum Property Standards § 200.926b Model codes. (a) Incorporation by reference. The following model code publications are incorporated by reference in...
Subgroup A : nuclear model codes report to the Sixteenth Meeting of the WPEC
Talou, P.; Chadwick, M. B.; Dietrich, F. S.; Herman, M.; Kawano, T.; Konig, A.; Obložinský, P.
2004-01-01
The Subgroup A activities focus on the development of nuclear reaction models and codes, used in evaluation work for nuclear reactions from the unresolved energy region up to the pion threshold production limit, and for target nuclides from the low teens and heavier. Much of the efforts are devoted by each participant to the continuing development of their own Institution codes. Progresses in this arena are reported in detail for each code in the present document. EMPIRE-II is of public access. The release of the TALYS code has been announced for the ND2004 Conference in Santa Fe, NM, October 2004. McGNASH is still under development and is not expected to be released in the very near future. In addition, Subgroup A members have demonstrated a growing interest in working on common modeling and codes capabilities, which would significantly reduce the amount of duplicate work, help manage efficiently the growing lines of existing codes, and render codes inter-comparison much easier. A recent and important activity of the Subgroup A has therefore been to develop the framework and the first bricks of the ModLib library, which is constituted of mostly independent pieces of codes written in Fortran 90 (and above) to be used in existing and future nuclear reaction codes. Significant progresses in the development of ModLib have been made during the past year. Several physics modules have been added to the library, and a few more have been planned in detail for the coming year.
Direct containment heating models in the CONTAIN code
Washington, K.E.; Williams, D.C.
1995-08-01
The potential exists in a nuclear reactor core melt severe accident for molten core debris to be dispersed under high pressure into the containment building. If this occurs, the set of phenomena that result in the transfer of energy to the containment atmosphere and its surroundings is referred to as direct containment heating (DCH). Because of the potential for DCH to lead to early containment failure, the U.S. Nuclear Regulatory Commission (USNRC) has sponsored an extensive research program consisting of experimental, analytical, and risk integration components. An important element of the analytical research has been the development and assessment of direct containment heating models in the CONTAIN code. This report documents the DCH models in the CONTAIN code. DCH models in CONTAIN for representing debris transport, trapping, chemical reactions, and heat transfer from debris to the containment atmosphere and surroundings are described. The descriptions include the governing equations and input instructions in CONTAIN unique to performing DCH calculations. Modifications made to the combustion models in CONTAIN for representing the combustion of DCH-produced and pre-existing hydrogen under DCH conditions are also described. Input table options for representing the discharge of debris from the RPV and the entrainment phase of the DCH process are also described. A sample calculation is presented to demonstrate the functionality of the models. The results show that reasonable behavior is obtained when the models are used to predict the sixth Zion geometry integral effects test at 1/10th scale.
Transport model of nucleon-nucleus reaction
NASA Technical Reports Server (NTRS)
Wilson, J. W.; Townsend, L. W.; Cucinotta, F. A.
1986-01-01
A simplified model of nucleon-nucleus reaction is developed and some of its properties are examined. Comparisons with proton production measured for targets of Al-27, Ni-58, Zr-90, and Bi-209 show some hope for developing an accurate model for these complex reactions. It is suggested that binding effects are the next step required for further development.
Modeling Inhibitory Interneurons in Efficient Sensory Coding Models
Zhu, Mengchen; Rozell, Christopher J.
2015-01-01
There is still much unknown regarding the computational role of inhibitory cells in the sensory cortex. While modeling studies could potentially shed light on the critical role played by inhibition in cortical computation, there is a gap between the simplicity of many models of sensory coding and the biological complexity of the inhibitory subpopulation. In particular, many models do not respect that inhibition must be implemented in a separate subpopulation, with those inhibitory interneurons having a diversity of tuning properties and characteristic E/I cell ratios. In this study we demonstrate a computational framework for implementing inhibition in dynamical systems models that better respects these biophysical observations about inhibitory interneurons. The main approach leverages recent work related to decomposing matrices into low-rank and sparse components via convex optimization, and explicitly exploits the fact that models and input statistics often have low-dimensional structure that can be exploited for efficient implementations. While this approach is applicable to a wide range of sensory coding models (including a family of models based on Bayesian inference in a linear generative model), for concreteness we demonstrate the approach on a network implementing sparse coding. We show that the resulting implementation stays faithful to the original coding goals while using inhibitory interneurons that are much more biophysically plausible. PMID:26172289
Modeling Inhibitory Interneurons in Efficient Sensory Coding Models.
Zhu, Mengchen; Rozell, Christopher J
2015-07-01
There is still much unknown regarding the computational role of inhibitory cells in the sensory cortex. While modeling studies could potentially shed light on the critical role played by inhibition in cortical computation, there is a gap between the simplicity of many models of sensory coding and the biological complexity of the inhibitory subpopulation. In particular, many models do not respect that inhibition must be implemented in a separate subpopulation, with those inhibitory interneurons having a diversity of tuning properties and characteristic E/I cell ratios. In this study we demonstrate a computational framework for implementing inhibition in dynamical systems models that better respects these biophysical observations about inhibitory interneurons. The main approach leverages recent work related to decomposing matrices into low-rank and sparse components via convex optimization, and explicitly exploits the fact that models and input statistics often have low-dimensional structure that can be exploited for efficient implementations. While this approach is applicable to a wide range of sensory coding models (including a family of models based on Bayesian inference in a linear generative model), for concreteness we demonstrate the approach on a network implementing sparse coding. We show that the resulting implementation stays faithful to the original coding goals while using inhibitory interneurons that are much more biophysically plausible. PMID:26172289
Code C# for chaos analysis of relativistic many-body systems with reactions
NASA Astrophysics Data System (ADS)
Grossu, I. V.; Besliu, C.; Jipa, Al.; Stan, E.; Esanu, T.; Felea, D.; Bordeianu, C. C.
2012-04-01
In this work we present a reaction module for “Chaos Many-Body Engine” (Grossu et al., 2010 [1]). Following our goal of creating a customizable, object oriented code library, the list of all possible reactions, including the corresponding properties (particle types, probability, cross section, particle lifetime, etc.), could be supplied as parameter, using a specific XML input file. Inspired by the Poincaré section, we propose also the “Clusterization Map”, as a new intuitive analysis method of many-body systems. For exemplification, we implemented a numerical toy-model for nuclear relativistic collisions at 4.5 A GeV/c (the SKM200 Collaboration). An encouraging agreement with experimental data was obtained for momentum, energy, rapidity, and angular π distributions. Catalogue identifier: AEGH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 184 628 No. of bytes in distributed program, including test data, etc.: 7 905 425 Distribution format: tar.gz Programming language: Visual C#.NET 2005 Computer: PC Operating system: Net Framework 2.0 running on MS Windows Has the code been vectorized or parallelized?: Each many-body system is simulated on a separate execution thread. One processor used for each many-body system. RAM: 128 Megabytes Classification: 6.2, 6.5 Catalogue identifier of previous version: AEGH_v1_0 Journal reference of previous version: Comput. Phys. Comm. 181 (2010) 1464 External routines: Net Framework 2.0 Library Does the new version supersede the previous version?: Yes Nature of problem: Chaos analysis of three-dimensional, relativistic many-body systems with reactions. Solution method: Second order Runge-Kutta algorithm for simulating relativistic many-body systems with reactions
Three Dimensional Thermal Abuse Reaction Model for Lithium Ion Batteries
Energy Science and Technology Software Center (ESTSC)
2006-06-29
Three dimensional computer models for simulating thermal runaway of lithium ion battery was developed. The three-dimensional model captures the shapes and dimensions of cell components and the spatial distributions of materials and temperatures, so we could consider the geometrical features, which are critical especially in large cells. An array of possible exothermic reactions, such as solid-electrolyte-interface (SEI) layer decomposition, negative active/electrolyte reaction, and positive active/electrolyte reaction, were considered and formulated to fit experimental data frommore » accelerating rate calorimetry and differential scanning calorimetry. User subroutine code was written to implement NREL developed approach and to utilize a commercially available solver. The model is proposed to use for simulation a variety of lithium-ion battery safety events including thermal heating and short circuit.« less
Three Dimensional Thermal Abuse Reaction Model for Lithium Ion Batteries
and Ahmad Pesaran, Gi-Heon Kim
2006-06-29
Three dimensional computer models for simulating thermal runaway of lithium ion battery was developed. The three-dimensional model captures the shapes and dimensions of cell components and the spatial distributions of materials and temperatures, so we could consider the geometrical features, which are critical especially in large cells. An array of possible exothermic reactions, such as solid-electrolyte-interface (SEI) layer decomposition, negative active/electrolyte reaction, and positive active/electrolyte reaction, were considered and formulated to fit experimental data from accelerating rate calorimetry and differential scanning calorimetry. User subroutine code was written to implement NREL developed approach and to utilize a commercially available solver. The model is proposed to use for simulation a variety of lithium-ion battery safety events including thermal heating and short circuit.
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. PMID:27497170
Modeling shock-driven reaction in low density PMDI foam
NASA Astrophysics Data System (ADS)
Brundage, Aaron; Alexander, C. Scott; Reinhart, William; Peterson, David
Shock experiments on low density polyurethane foams reveal evidence of reaction at low impact pressures. However, these reaction thresholds are not evident over the low pressures reported for historical Hugoniot data of highly distended polyurethane at densities below 0.1 g/cc. To fill this gap, impact data given in a companion paper for polymethylene diisocyanate (PMDI) foam with a density of 0.087 g/cc were acquired for model validation. An equation of state (EOS) was developed to predict the shock response of these highly distended materials over the full range of impact conditions representing compaction of the inert material, low-pressure decomposition, and compression of the reaction products. A tabular SESAME EOS of the reaction products was generated using the JCZS database in the TIGER equilibrium code. In particular, the Arrhenius Burn EOS, a two-state model which transitions from an unreacted to a reacted state using single step Arrhenius kinetics, as implemented in the shock physics code CTH, was modified to include a statistical distribution of states. Hence, a single EOS is presented that predicts the onset to reaction due to shock loading in PMDI-based polyurethane foams. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's NNSA under Contract DE-AC04-94AL85000.
Software Model Checking Without Source Code
NASA Technical Reports Server (NTRS)
Chaki, Sagar; Ivers, James
2009-01-01
We present a framework, called AIR, for verifying safety properties of assembly language programs via software model checking. AIR extends the applicability of predicate abstraction and counterexample guided abstraction refinement to the automated verification of low-level software. By working at the assembly level, AIR allows verification of programs for which source code is unavailable-such as legacy and COTS software-and programs that use features-such as pointers, structures, and object-orientation-that are problematic for source-level software verification tools. In addition, AIR makes no assumptions about the underlying compiler technology. We have implemented a prototype of AIR and present encouraging results on several non-trivial examples.
Voinov, Alexander V.; Grimes, Steven M.; Brune, Carl R.; Burger, Alexander; Gorgen, Andreas; Guttormsen, Magne; Larsen, Ann -Cecilie; Massey, Thomas N.; Siem, Sunniva
2013-11-08
Proton double-differential cross sections from 59Co(α,p)62Ni, 57Fe(α,p)60Co, 56Fe(7Li,p)62Ni, and 55Mn(6Li,p)60Co reactions have been measured with 21-MeV α and 15-MeV lithium beams. Cross sections have been compared against calculations with the empire reaction code. Different input level density models have been tested. It was found that the Gilbert and Cameron [A. Gilbert and A. G. W. Cameron, Can. J. Phys. 43, 1446 (1965)] level density model is best to reproduce experimental data. Level densities and spin cutoff parameters for 62Ni and 60Co above the excitation energy range of discrete levels (in continuum) have been obtained with a Monte Carlo technique. Furthermore,more » excitation energy dependencies were found to be inconsistent with the Fermi-gas model.« less
NASA Astrophysics Data System (ADS)
Voinov, A. V.; Grimes, S. M.; Brune, C. R.; Bürger, A.; Görgen, A.; Guttormsen, M.; Larsen, A. C.; Massey, T. N.; Siem, S.
2013-11-01
Proton double-differential cross sections from 59Co(α,p)62Ni, 57Fe(α,p)60Co, 56Fe(7Li,p)62Ni, and 55Mn(6Li,p)60Co reactions have been measured with 21-MeV α and 15-MeV lithium beams. Cross sections have been compared against calculations with the empire reaction code. Different input level density models have been tested. It was found that the Gilbert and Cameron [A. Gilbert and A. G. W. Cameron, Can. J. Phys.0008-420410.1139/p65-139 43, 1446 (1965)] level density model is best to reproduce experimental data. Level densities and spin cutoff parameters for 62Ni and 60Co above the excitation energy range of discrete levels (in continuum) have been obtained with a Monte Carlo technique. Excitation energy dependencies were found to be inconsistent with the Fermi-gas model.
A model for astrophysical spallation reactions
NASA Technical Reports Server (NTRS)
Schmitt, W. F.; Ayres, C. L.; Merker, M.; Shen, B. S. P.
1974-01-01
A Monte-Carlo model (RENO) for spallation reactions is described which can treat both the spallations induced by a free nucleon and those induced by a complex nucleus. It differs from other such models in that it employs a discrete-nucleon representation of the nucleus and allows clusters of nucleons to form and to participate in the reaction. The RENO model is particularly suited for spallations involving the relatively light nuclei of astrophysical and cosmic-ray interest.
NASA Astrophysics Data System (ADS)
Plante, Ianik; Devroye, Luc
2015-09-01
Several computer codes simulating chemical reactions in particles systems are based on the Green's functions of the diffusion equation (GFDE). Indeed, many types of chemical systems have been simulated using the exact GFDE, which has also become the gold standard for validating other theoretical models. In this work, a simulation algorithm is presented to sample the interparticle distance for partially diffusion-controlled reversible ABCD reaction. This algorithm is considered exact for 2-particles systems, is faster than conventional look-up tables and uses only a few kilobytes of memory. The simulation results obtained with this method are compared with those obtained with the independent reaction times (IRT) method. This work is part of our effort in developing models to understand the role of chemical reactions in the radiation effects on cells and tissues and may eventually be included in event-based models of space radiation risks. However, as many reactions are of this type in biological systems, this algorithm might play a pivotal role in future simulation programs not only in radiation chemistry, but also in the simulation of biochemical networks in time and space as well.
Plante, Ianik; Devroye, Luc
2015-09-15
Several computer codes simulating chemical reactions in particles systems are based on the Green's functions of the diffusion equation (GFDE). Indeed, many types of chemical systems have been simulated using the exact GFDE, which has also become the gold standard for validating other theoretical models. In this work, a simulation algorithm is presented to sample the interparticle distance for partially diffusion-controlled reversible ABCD reaction. This algorithm is considered exact for 2-particles systems, is faster than conventional look-up tables and uses only a few kilobytes of memory. The simulation results obtained with this method are compared with those obtained with the independent reaction times (IRT) method. This work is part of our effort in developing models to understand the role of chemical reactions in the radiation effects on cells and tissues and may eventually be included in event-based models of space radiation risks. However, as many reactions are of this type in biological systems, this algorithm might play a pivotal role in future simulation programs not only in radiation chemistry, but also in the simulation of biochemical networks in time and space as well.
Simulink Code Generation: Tutorial for Generating C Code from Simulink Models using Simulink Coder
NASA Technical Reports Server (NTRS)
MolinaFraticelli, Jose Carlos
2012-01-01
This document explains all the necessary steps in order to generate optimized C code from Simulink Models. This document also covers some general information on good programming practices, selection of variable types, how to organize models and subsystems, and finally how to test the generated C code and compare it with data from MATLAB.
A model for reaction rates in turbulent reacting flows
NASA Technical Reports Server (NTRS)
Chinitz, W.; Evans, J. S.
1984-01-01
To account for the turbulent temperature and species-concentration fluctuations, a model is presented on the effects of chemical reaction rates in computer analyses of turbulent reacting flows. The model results in two parameters which multiply the terms in the reaction-rate equations. For these two parameters, graphs are presented as functions of the mean values and intensity of the turbulent fluctuations of the temperature and species concentrations. These graphs will facilitate incorporation of the model into existing computer programs which describe turbulent reacting flows. When the model was used in a two-dimensional parabolic-flow computer code to predict the behavior of an experimental, supersonic hydrogen jet burning in air, some improvement in agreement with the experimental data was obtained in the far field in the region near the jet centerline. Recommendations are included for further improvement of the model and for additional comparisons with experimental data.
Evaluation of reaction rates in streambed sediments with seepage flow: a novel code
NASA Astrophysics Data System (ADS)
Boano, Fulvio; De Falco, Natalie; Arnon, Shai
2015-04-01
Streambed interfaces represent hotspots for nutrient transformations because they host different microbial species which perform many heterotrophic and autotrophic reactions. The evaluation of these reaction rates is crucial to assess the fate of nutrients in riverine environments, and it is often performed through the analysis of concentrations from water samples collected along vertical profiles. The most commonly employed evaluation tool is the Profile code developed by Berg et al. (1998), which determines reaction rates by fitting observed concentrations to a diffusion-reaction equation that neglects the presence of water flow within sediments. However, hyporheic flow is extremely common in streambeds, where solute transport is often controlled by advection rather than diffusion. There is hence a pressing need to develop new methods that can be applied even to advection-dominated sediments. This contribution fills this gap by presenting a novel approach that extends the method proposed by Berg et al. (1998). This new approach includes the influence of vertical solute transport by upwelling or downwelling water, and it is this suited to the typical flow conditions of stream sediments. The code is applied to vertical profiles of dissolved oxygen from a laboratory flume designed to mimic the complex flow conditions of real streams. The results show that it is fundamental to consider water flow to obtain reliable estimates of reaction rates in streambeds. Berg, P., N. Risgaard-Petersen, and S. Rysgaard, 1998, Interpretation of measured concentration profiles in the sediment porewater, Limnology and Oceanography, 43:1500-1510.
Modeling of turbulent chemical reaction
NASA Technical Reports Server (NTRS)
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.
Energy Science and Technology Software Center (ESTSC)
2007-07-09
Version 02 PRECO-2006 is a two-component exciton model code for the calculation of double differential cross sections of light particle nuclear reactions. PRECO calculates the emission of light particles (A = 1 to 4) from nuclear reactions induced by light particles on a wide variety of target nuclei. Their distribution in both energy and angle is calculated. Since it currently only considers the emission of up to two particles in any given reaction, it ismore » most useful for incident energies of 14 to 30 MeV when used as a stand-alone code. However, the preequilibrium calculations are valid up to at least around 100 MeV, and these can be used as input for more complete evaporation calculations, such as are performed in a Hauser-Feshbach model code. Finally, the production cross sections for specific product nuclides can be obtained« less
Implementation of a kappa-epsilon turbulence model to RPLUS3D code
NASA Technical Reports Server (NTRS)
Chitsomboon, Tawit
1992-01-01
The RPLUS3D code has been developed at the NASA Lewis Research Center to support the National Aerospace Plane (NASP) project. The code has the ability to solve three dimensional flowfields with finite rate combustion of hydrogen and air. The combustion process of the hydrogen-air system are simulated by an 18 reaction path, 8 species chemical kinetic mechanism. The code uses a Lower-Upper (LU) decomposition numerical algorithm as its basis, making it a very efficient and robust code. Except for the Jacobian matrix for the implicit chemistry source terms, there is no inversion of a matrix even though a fully implicit numerical algorithm is used. A k-epsilon turbulence model has recently been incorporated into the code. Initial validations have been conducted for a flow over a flat plate. Results of the validation studies are shown. Some difficulties in implementing the k-epsilon equations to the code are also discussed.
Astrophysical Plasmas: Codes, Models, and Observations
NASA Astrophysics Data System (ADS)
Canto, Jorge; Rodriguez, Luis F.
2000-05-01
The conference Astrophysical Plasmas: Codes, Models, and Observations was aimed at discussing the most recent advances, arid some of the avenues for future work, in the field of cosmical plasmas. It was held (hiring the week of October 25th to 29th 1999, at the Centro Nacional de las Artes (CNA) in Mexico City, Mexico it modern and impressive center of theaters and schools devoted to the performing arts. This was an excellent setting, for reviewing the present status of observational (both on earth and in space) arid theoretical research. as well as some of the recent advances of laboratory research that are relevant, to astrophysics. The demography of the meeting was impressive: 128 participants from 12 countries in 4 continents, a large fraction of them, 29% were women and most of them were young persons (either recent Ph.Ds. or graduate students). This created it very lively and friendly atmosphere that made it easy to move from the ionization of the Universe and high-redshift absorbers, to Active Galactic Nucleotides (AGN)s and X-rays from galaxies, to the gas in the Magellanic Clouds and our Galaxy, to the evolution of H II regions and Planetary Nebulae (PNe), and to the details of plasmas in the Solar System and the lab. All these topics were well covered with 23 invited talks, 43 contributed talks. and 22 posters. Most of them are contained in these proceedings, in the same order of the presentations.
Review and verification of CARE 3 mathematical model and code
NASA Technical Reports Server (NTRS)
Rose, D. M.; Altschul, R. E.; Manke, J. W.; Nelson, D. L.
1983-01-01
The CARE-III mathematical model and code verification performed by Boeing Computer Services were documented. The mathematical model was verified for permanent and intermittent faults. The transient fault model was not addressed. The code verification was performed on CARE-III, Version 3. A CARE III Version 4, which corrects deficiencies identified in Version 3, is being developed.
Results and code prediction comparisons of lithium-air reaction and aerosol behavior tests
Jeppson, D.W.
1986-03-01
The Hanford Engineering Development Laboratory (HEDL) Fusion Safety Support Studies include evaluation of potential safety and environmental concerns associated with the use of liquid lithium as a breeder and coolant for fusion reactors. Potential mechanisms for volatilization and transport of radioactive metallic species associated with breeder materials are of particular interest. Liquid lithium pool-air reaction and aerosol behavior tests were conducted with lithium masses up to 100 kg within the 850-m/sup 3/ containment vessel in the Containment Systems Test Facility. Lithium-air reaction rates, aerosol generation rates, aerosol behavior and characterization, as well as containment atmosphere temperature and pressure responses were determined. Pool-air reaction and aerosol behavior test results were compared with computer code calculations for reaction rates, containment atmosphere response, and aerosol behavior. The volatility of potentially radioactive metallic species from a lithium pool-air reaction was measured. The response of various aerosol detectors to the aerosol generated was determined. Liquid lithium spray tests in air and in nitrogen atmospheres were conducted with lithium temperatures of about 427/sup 0/ and 650/sup 0/C. Lithium reaction rates, containment atmosphere response, and aerosol generation and characterization were determined for these spray tests.
24 CFR 200.926c - Model code provisions for use in partially accepted code jurisdictions.
Code of Federal Regulations, 2012 CFR
2012-04-01
... 24 Housing and Urban Development 2 2012-04-01 2012-04-01 false Model code provisions for use in partially accepted code jurisdictions. 200.926c Section 200.926c Housing and Urban Development Regulations Relating to Housing and Urban Development (Continued) OFFICE OF ASSISTANT SECRETARY FOR...
24 CFR 200.926c - Model code provisions for use in partially accepted code jurisdictions.
Code of Federal Regulations, 2010 CFR
2010-04-01
... 24 Housing and Urban Development 2 2010-04-01 2010-04-01 false Model code provisions for use in partially accepted code jurisdictions. 200.926c Section 200.926c Housing and Urban Development Regulations Relating to Housing and Urban Development (Continued) OFFICE OF ASSISTANT SECRETARY FOR HOUSING-FEDERAL HOUSING COMMISSIONER, DEPARTMENT...
24 CFR 200.926c - Model code provisions for use in partially accepted code jurisdictions.
Code of Federal Regulations, 2011 CFR
2011-04-01
... 24 Housing and Urban Development 2 2011-04-01 2011-04-01 false Model code provisions for use in partially accepted code jurisdictions. 200.926c Section 200.926c Housing and Urban Development Regulations Relating to Housing and Urban Development (Continued) OFFICE OF ASSISTANT SECRETARY FOR HOUSING-FEDERAL HOUSING COMMISSIONER, DEPARTMENT...
Mathematical model to predict drivers' reaction speeds.
Long, Benjamin L; Gillespie, A Isabella; Tanaka, Martin L
2012-02-01
Mental distractions and physical impairments can increase the risk of accidents by affecting a driver's ability to control the vehicle. In this article, we developed a linear mathematical model that can be used to quantitatively predict drivers' performance over a variety of possible driving conditions. Predictions were not limited only to conditions tested, but also included linear combinations of these tests conditions. Two groups of 12 participants were evaluated using a custom drivers' reaction speed testing device to evaluate the effect of cell phone talking, texting, and a fixed knee brace on the components of drivers' reaction speed. Cognitive reaction time was found to increase by 24% for cell phone talking and 74% for texting. The fixed knee brace increased musculoskeletal reaction time by 24%. These experimental data were used to develop a mathematical model to predict reaction speed for an untested condition, talking on a cell phone with a fixed knee brace. The model was verified by comparing the predicted reaction speed to measured experimental values from an independent test. The model predicted full braking time within 3% of the measured value. Although only a few influential conditions were evaluated, we present a general approach that can be expanded to include other types of distractions, impairments, and environmental conditions. PMID:22431214
Numerical MHD codes for modeling astrophysical flows
NASA Astrophysics Data System (ADS)
Koldoba, A. V.; Ustyugova, G. V.; Lii, P. S.; Comins, M. L.; Dyda, S.; Romanova, M. M.; Lovelace, R. V. E.
2016-05-01
We describe a Godunov-type magnetohydrodynamic (MHD) code based on the Miyoshi and Kusano (2005) solver which can be used to solve various astrophysical hydrodynamic and MHD problems. The energy equation is in the form of entropy conservation. The code has been implemented on several different coordinate systems: 2.5D axisymmetric cylindrical coordinates, 2D Cartesian coordinates, 2D plane polar coordinates, and fully 3D cylindrical coordinates. Viscosity and diffusivity are implemented in the code to control the accretion rate in the disk and the rate of penetration of the disk matter through the magnetic field lines. The code has been utilized for the numerical investigations of a number of different astrophysical problems, several examples of which are shown.
Energy standards and model codes development, adoption, implementation, and enforcement
Conover, D.R.
1994-08-01
This report provides an overview of the energy standards and model codes process for the voluntary sector within the United States. The report was prepared by Pacific Northwest Laboratory (PNL) for the Building Energy Standards Program and is intended to be used as a primer or reference on this process. Building standards and model codes that address energy have been developed by organizations in the voluntary sector since the early 1970s. These standards and model codes provide minimum energy-efficient design and construction requirements for new buildings and, in some instances, existing buildings. The first step in the process is developing new or revising existing standards or codes. There are two overall differences between standards and codes. Energy standards are developed by a consensus process and are revised as needed. Model codes are revised on a regular annual cycle through a public hearing process. In addition to these overall differences, the specific steps in developing/revising energy standards differ from model codes. These energy standards or model codes are then available for adoption by states and local governments. Typically, energy standards are adopted by or adopted into model codes. Model codes are in turn adopted by states through either legislation or regulation. Enforcement is essential to the implementation of energy standards and model codes. Low-rise residential construction is generally evaluated for compliance at the local level, whereas state agencies tend to be more involved with other types of buildings. Low-rise residential buildings also may be more easily evaluated for compliance because the governing requirements tend to be less complex than for commercial buildings.
24 CFR 200.925c - Model codes.
Code of Federal Regulations, 2014 CFR
2014-04-01
... 24 Housing and Urban Development 2 2014-04-01 2014-04-01 false Model codes. 200.925c Section 200... DEVELOPMENT GENERAL INTRODUCTION TO FHA PROGRAMS Minimum Property Standards § 200.925c Model codes. (a... CFR part 51. The incorporation by reference of these publications has been approved by the Director...
24 CFR 200.925c - Model codes.
Code of Federal Regulations, 2010 CFR
2010-04-01
... 24 Housing and Urban Development 2 2010-04-01 2010-04-01 false Model codes. 200.925c Section 200... DEVELOPMENT GENERAL INTRODUCTION TO FHA PROGRAMS Minimum Property Standards § 200.925c Model codes. (a... CFR part 51. The incorporation by reference of these publications has been approved by the Director...
24 CFR 200.925c - Model codes.
Code of Federal Regulations, 2011 CFR
2011-04-01
... 24 Housing and Urban Development 2 2011-04-01 2011-04-01 false Model codes. 200.925c Section 200... DEVELOPMENT GENERAL INTRODUCTION TO FHA PROGRAMS Minimum Property Standards § 200.925c Model codes. (a... CFR part 51. The incorporation by reference of these publications has been approved by the Director...
24 CFR 200.925c - Model codes.
Code of Federal Regulations, 2012 CFR
2012-04-01
... 24 Housing and Urban Development 2 2012-04-01 2012-04-01 false Model codes. 200.925c Section 200... DEVELOPMENT GENERAL INTRODUCTION TO FHA PROGRAMS Minimum Property Standards § 200.925c Model codes. (a... CFR part 51. The incorporation by reference of these publications has been approved by the Director...
24 CFR 200.925c - Model codes.
Code of Federal Regulations, 2013 CFR
2013-04-01
... 24 Housing and Urban Development 2 2013-04-01 2013-04-01 false Model codes. 200.925c Section 200... DEVELOPMENT GENERAL INTRODUCTION TO FHA PROGRAMS Minimum Property Standards § 200.925c Model codes. (a... CFR part 51. The incorporation by reference of these publications has been approved by the Director...
40 CFR 194.23 - Models and computer codes.
Code of Federal Regulations, 2012 CFR
2012-07-01
... COMPLIANCE WITH THE 40 CFR PART 191 DISPOSAL REGULATIONS Compliance Certification and Re-certification General Requirements § 194.23 Models and computer codes. (a) Any compliance application shall include: (1... 40 Protection of Environment 26 2012-07-01 2011-07-01 true Models and computer codes....
40 CFR 194.23 - Models and computer codes.
Code of Federal Regulations, 2011 CFR
2011-07-01
... COMPLIANCE WITH THE 40 CFR PART 191 DISPOSAL REGULATIONS Compliance Certification and Re-certification General Requirements § 194.23 Models and computer codes. (a) Any compliance application shall include: (1... 40 Protection of Environment 25 2011-07-01 2011-07-01 false Models and computer codes....
40 CFR 194.23 - Models and computer codes.
Code of Federal Regulations, 2013 CFR
2013-07-01
... COMPLIANCE WITH THE 40 CFR PART 191 DISPOSAL REGULATIONS Compliance Certification and Re-certification General Requirements § 194.23 Models and computer codes. (a) Any compliance application shall include: (1... 40 Protection of Environment 26 2013-07-01 2013-07-01 false Models and computer codes....
40 CFR 194.23 - Models and computer codes.
Code of Federal Regulations, 2010 CFR
2010-07-01
... COMPLIANCE WITH THE 40 CFR PART 191 DISPOSAL REGULATIONS Compliance Certification and Re-certification General Requirements § 194.23 Models and computer codes. (a) Any compliance application shall include: (1... 40 Protection of Environment 24 2010-07-01 2010-07-01 false Models and computer codes....
40 CFR 194.23 - Models and computer codes.
Code of Federal Regulations, 2014 CFR
2014-07-01
... COMPLIANCE WITH THE 40 CFR PART 191 DISPOSAL REGULATIONS Compliance Certification and Re-certification General Requirements § 194.23 Models and computer codes. (a) Any compliance application shall include: (1... 40 Protection of Environment 25 2014-07-01 2014-07-01 false Models and computer codes....
Level density inputs in nuclear reaction codes and the role of the spin cutoff parameter
Voinov, A. V.; Grimes, S. M.; Brune, C. R.; Burger, A.; Gorgen, A.; Guttormsen, M.; Larsen, A. C.; Massey, T. N.; Siem, S.
2014-09-03
Here, the proton spectrum from the ^{57}Fe(α,p) reaction has been measured and analyzed with the Hauser-Feshbach model of nuclear reactions. Different input level density models have been tested. It was found that the best description is achieved with either Fermi-gas or constant temperature model functions obtained by fitting them to neutron resonance spacing and to discrete levels and using the spin cutoff parameter with much weaker excitation energy dependence than it is predicted by the Fermi-gas model.
Level density inputs in nuclear reaction codes and the role of the spin cutoff parameter
Voinov, A. V.; Grimes, S. M.; Brune, C. R.; Burger, A.; Gorgen, A.; Guttormsen, M.; Larsen, A. C.; Massey, T. N.; Siem, S.
2014-09-03
Here, the proton spectrum from the 57Fe(α,p) reaction has been measured and analyzed with the Hauser-Feshbach model of nuclear reactions. Different input level density models have been tested. It was found that the best description is achieved with either Fermi-gas or constant temperature model functions obtained by fitting them to neutron resonance spacing and to discrete levels and using the spin cutoff parameter with much weaker excitation energy dependence than it is predicted by the Fermi-gas model.
Level Density Inputs in Nuclear Reaction Codes and the Role of the Spin Cutoff Parameter
NASA Astrophysics Data System (ADS)
Voinov, A. V.; Grimes, S. M.; Brune, C. R.; Bürger, A.; Görgen, A.; Guttormsen, M.; Larsen, A. C.; Massey, T. N.; Siem, S.
2014-05-01
The proton spectrum from the 57Fe(α, p) reaction has been measured and analyzed with the Hauser-Feshbach model of nuclear reactions. Different input level density models have been tested. It was found that the best description is achieved with either Fermi-gas or constant temperature model functions obtained by fitting them to neutron resonance spacings and to discrete levels and using the spin cutoff parameter with much a weaker excitation energy dependence than predicted by the Fermi-gas model.
Secondary neutron source modelling using MCNPX and ALEPH codes
NASA Astrophysics Data System (ADS)
Trakas, Christos; Kerkar, Nordine
2014-06-01
Monitoring the subcritical state and divergence of reactors requires the presence of neutron sources. But mainly secondary neutrons from these sources feed the ex-core detectors (SRD, Source Range Detector) whose counting rate is correlated with the level of the subcriticality of reactor. In cycle 1, primary neutrons are provided by sources activated outside of the reactor (e.g. Cf252); part of this source can be used for the divergence of cycle 2 (not systematic). A second family of neutron sources is used for the second cycle: the spontaneous neutrons of actinides produced after irradiation of fuel in the first cycle. Both families of sources are not sufficient to efficiently monitor the divergence of the second cycles and following ones, in most reactors. Secondary sources cluster (SSC) fulfil this role. In the present case, the SSC [Sb, Be], after activation in the first cycle (production of Sb124, unstable), produces in subsequent cycles a photo-neutron source by gamma (from Sb124)-neutron (on Be9) reaction. This paper presents the model of the process between irradiation in cycle 1 and cycle 2 results for SRD counting rate at the beginning of cycle 2, using the MCNPX code and the depletion chain ALEPH-V1 (coupling of MCNPX and ORIGEN codes). The results of this simulation are compared with two experimental results of the PWR 1450 MWe-N4 reactors. A good agreement is observed between these results and the simulations. The subcriticality of the reactors is about at -15,000 pcm. Discrepancies on the SRD counting rate between calculations and measurements are in the order of 10%, lower than the combined uncertainty of measurements and code simulation. This comparison validates the AREVA methodology, which allows having an SRD counting rate best-estimate for cycles 2 and next ones and optimizing the position of the SSC, depending on the geographic location of sources, main parameter for optimal monitoring of subcritical states.
CFD code evaluation for internal flow modeling
NASA Technical Reports Server (NTRS)
Chung, T. J.
1990-01-01
Research on the computational fluid dynamics (CFD) code evaluation with emphasis on supercomputing in reacting flows is discussed. Advantages of unstructured grids, multigrids, adaptive methods, improved flow solvers, vector processing, parallel processing, and reduction of memory requirements are discussed. As examples, researchers include applications of supercomputing to reacting flow Navier-Stokes equations including shock waves and turbulence and combustion instability problems associated with solid and liquid propellants. Evaluation of codes developed by other organizations are not included. Instead, the basic criteria for accuracy and efficiency have been established, and some applications on rocket combustion have been made. Research toward an ultimate goal, the most accurate and efficient CFD code, is in progress and will continue for years to come.
Development of a model and computer code to describe solar grade silicon production processes
NASA Technical Reports Server (NTRS)
Srivastava, R.; Gould, R. K.
1979-01-01
Mathematical models, and computer codes based on these models were developed which allow prediction of the product distribution in chemical reactors in which gaseous silicon compounds are converted to condensed phase silicon. The reactors to be modeled are flow reactors in which silane or one of the halogenated silanes is thermally decomposed or reacted with an alkali metal, H2 or H atoms. Because the product of interest is particulate silicon, processes which must be modeled, in addition to mixing and reaction of gas-phase reactants, include the nucleation and growth of condensed Si via coagulation, condensation, and heterogeneous reaction.
ERIC Educational Resources Information Center
Lantto, Hanna
2016-01-01
This study examines the manifestations of purity and authenticity in 47 Basque bilinguals' reactions to code-switching. The respondents listened to two speech extracts with code-switching, filled in a short questionnaire and talked about the extracts in small groups. These conversations were then recorded. The respondents' beliefs can be…
Aerosol kinetic code "AERFORM": Model, validation and simulation results
NASA Astrophysics Data System (ADS)
Gainullin, K. G.; Golubev, A. I.; Petrov, A. M.; Piskunov, V. N.
2016-06-01
The aerosol kinetic code "AERFORM" is modified to simulate droplet and ice particle formation in mixed clouds. The splitting method is used to calculate condensation and coagulation simultaneously. The method is calibrated with analytic solutions of kinetic equations. Condensation kinetic model is based on cloud particle growth equation, mass and heat balance equations. The coagulation kinetic model includes Brownian, turbulent and precipitation effects. The real values are used for condensation and coagulation growth of water droplets and ice particles. The model and the simulation results for two full-scale cloud experiments are presented. The simulation model and code may be used autonomously or as an element of another code.
Modeling coal chemistry: One electron catalytic reactions
Farcasiu, M.; Smith, C.; Hunter, E.A. )
1991-01-01
The complexity of the coal structure, in general, and of its organic part, in particular, prevents a rigorous study of coal chemistry. The use of model compounds with less complicated chemical structures to model specific reactions relevant to coal transformation into useful products is necessary and helpful. This is true, however, only if the modeling is properly applied and especially if the results are not excessively extrapolated to all aspects of coal reactivity. The emphasis on all catalytic routes in coal liquefaction has enhanced the interest in the study of the chemistry involved in heterogeneous catalytic reactions relevant to the first stage, solubilization, of coal. One of the important reactions associated with this first stage is the cleavage of carbon-carbon bonds linking aromatic rings with aliphatic moieties. In previous publications (1,2,3) we have used a model compound 4-(l-naphthylmethyl)bibenzyl (1) in which the bond linking the naphthalene ring to a methylene carbon can be selectively cleaved by specific catalysts (i.e. carbon materials, some iron catalysts) at temperatures at which thermal, free radical-initiated reactions, do not take place. Our data suggest that the above-mentioned catalytic cleavage is initiated by the ion radical of 1, with the unpaired electron localized in the naphthalene ring.
Modeling coal chemistry: One electron catalytic reactions
Farcasiu, M.; Smith, C.; Hunter, E.A.
1991-12-31
The complexity of the coal structure, in general, and of its organic part, in particular, prevents a rigorous study of coal chemistry. The use of model compounds with less complicated chemical structures to model specific reactions relevant to coal transformation into useful products is necessary and helpful. This is true, however, only if the modeling is properly applied and especially if the results are not excessively extrapolated to all aspects of coal reactivity. The emphasis on all catalytic routes in coal liquefaction has enhanced the interest in the study of the chemistry involved in heterogeneous catalytic reactions relevant to the first stage, solubilization, of coal. One of the important reactions associated with this first stage is the cleavage of carbon-carbon bonds linking aromatic rings with aliphatic moieties. In previous publications (1,2,3) we have used a model compound 4-(l-naphthylmethyl)bibenzyl (1) in which the bond linking the naphthalene ring to a methylene carbon can be selectively cleaved by specific catalysts (i.e. carbon materials, some iron catalysts) at temperatures at which thermal, free radical-initiated reactions, do not take place. Our data suggest that the above-mentioned catalytic cleavage is initiated by the ion radical of 1, with the unpaired electron localized in the naphthalene ring.
Wells, J.T. . Dept. of Geological Sciences); Janecky, D.R.; Travis, B.J. )
1990-01-15
A lattice gas automata (LGA) model is described, which couples solute transport with chemical reactions at mineral surfaces and in pore networks. Chemical reactions and transport are integrated into a FHP-I LGA code as a module so that the approach is readily transportable to other codes. Diffusion in a box calculations are compared to finite element Fickian diffusion results and provide an approach to quantifying space-time ratios of the models. Chemical reactions at solid surfaces, including precipitation/dissolution, sorption, and catalytic reaction, can be examined with the model because solute diffusion and mineral surface processes are all treated explicitly. The simplicity and flexibility of the LGA approach provides the ability to study the interrelationship between fluid flow and chemical reactions in porous materials, at a level of complexity that has not previously been computationally possible. 20 refs., 8 figs.
Competing reaction model with many absorbing configurations.
de Andrade, M F; Figueiredo, W
2010-02-01
We study a competitive reaction model between two monomers A and B on a linear lattice. We assume that monomer A can react with a nearest-neighbor monomer A or B , but reactions between monomers of type B are prohibited. We include in our model lateral interactions between monomers as well as the effects of temperature of the catalyst. The model is considered in the adsorption controlled limit, where the reaction rate is infinitely larger than the adsorption rate of the monomers. We employ site and pair mean-field approximations as well as static Monte Carlo simulations. We determine the phase diagram of the model in the plane y_{A} versus temperature, where y_{A} is the probability that a monomer of the type A arrives at the surface. This phase diagram shows regions of active and absorbing states separated by a line of continuous phase transitions. Despite the absorbing state of the model to be strongly dependent on temperature, we show that the static critical exponents of the model belong to the same universality class of the directed percolation. PMID:20365537
Heavy Ion Reaction Modeling for Hadrontherapy Applications
Cerutti, F.; Ferrari, A.; Enghardt, W.; Gadioli, E.; Mairani, A.; Parodi, K.; Sommerer, F.
2007-10-26
A comprehensive and reliable description of nucleus-nucleus interactions represents a crucial need in different interdisciplinary fields. In particular, hadrontherapy monitoring by means of in-beam positron emission tomography (PET) requires, in addition to measuring, the capability of calculating the activity of {beta}{sup +}-decaying nuclei produced in the irradiated tissue. For this purpose, in view of treatment monitoring at the Heidelberg Ion Therapy (HIT) facility, the transport and interaction Monte Carlo code FLUKA is a promising candidate. It is provided with the description of heavy ion reactions at intermediate and low energies by two specific event generators. In-beam PET experiments performed at GSI for a few beam-target combinations have been simulated and first comparisons between the measured and calculated {beta}{sup +}-activity are available.
RELAP5/MOD3 code manual: Code structure, system models, and solution methods. Volume 1
1995-08-01
The RELAP5 code has been developed for best estimate transient simulation of light water reactor coolant systems during postulated accidents. The code models the coupled behavior of the reactor coolant system and the core for loss-of-coolant accidents, and operational transients, such as anticipated transient without scram, loss of offsite power, loss of feedwater, and loss of flow. A generic modeling, approach is used that permits simulating a variety of thermal hydraulic systems. Control system and secondary system components are included to permit modeling of plant controls, turbines, condensers, and secondary feedwater systems. RELAP5/MOD3 code documentation is divided into seven volumes: Volume I provides modeling theory and associated numerical schemes.
NASA Technical Reports Server (NTRS)
Magnotti, F.; Diskin, G.; Matulaitis, J.; Chinitz, W.
1984-01-01
The use of silane (SiH4) as an effective ignitor and flame stabilizing pilot fuel is well documented. A reliable chemical kinetic mechanism for prediction of its behavior at the conditions encountered in the combustor of a SCRAMJET engine was calculated. The effects of hydrogen addition on hydrocarbon ignition and flame stabilization as a means for reduction of lengthy ignition delays and reaction times were studied. The ranges of applicability of chemical kinetic models of hydrogen-air combustors were also investigated. The CHARNAL computer code was applied to the turbulent reaction rate modeling.
Magnotti, F.; Diskin, G.; Matulaitis, J.; Chinitz, W.
1984-01-01
The use of silane (SiH4) as an effective ignitor and flame stabilizing pilot fuel is well documented. A reliable chemical kinetic mechanism for prediction of its behavior at the conditions encountered in the combustor of a SCRAMJET engine was calculated. The effects of hydrogen addition on hydrocarbon ignition and flame stabilization as a means for reduction of lengthy ignition delays and reaction times were studied. The ranges of applicability of chemical kinetic models of hydrogen-air combustors were also investigated. The CHARNAL computer code was applied to the turbulent reaction rate modeling.
28 CFR 36.608 - Guidance concerning model codes.
Code of Federal Regulations, 2010 CFR
2010-07-01
... 28 Judicial Administration 1 2010-07-01 2010-07-01 false Guidance concerning model codes. 36.608 Section 36.608 Judicial Administration DEPARTMENT OF JUSTICE NONDISCRIMINATION ON THE BASIS OF DISABILITY BY PUBLIC ACCOMMODATIONS AND IN COMMERCIAL FACILITIES Certification of State Laws or Local Building Codes § 36.608 Guidance concerning...
Theory and Modeling of Asymmetric Catalytic Reactions.
Lam, Yu-Hong; Grayson, Matthew N; Holland, Mareike C; Simon, Adam; Houk, K N
2016-04-19
Modern density functional theory and powerful contemporary computers have made it possible to explore complex reactions of value in organic synthesis. We describe recent explorations of mechanisms and origins of stereoselectivities with density functional theory calculations. The specific functionals and basis sets that are routinely used in computational studies of stereoselectivities of organic and organometallic reactions in our group are described, followed by our recent studies that uncovered the origins of stereocontrol in reactions catalyzed by (1) vicinal diamines, including cinchona alkaloid-derived primary amines, (2) vicinal amidophosphines, and (3) organo-transition-metal complexes. Two common cyclic models account for the stereoselectivity of aldol reactions of metal enolates (Zimmerman-Traxler) or those catalyzed by the organocatalyst proline (Houk-List). Three other models were derived from computational studies described in this Account. Cinchona alkaloid-derived primary amines and other vicinal diamines are venerable asymmetric organocatalysts. For α-fluorinations and a variety of aldol reactions, vicinal diamines form enamines at one terminal amine and activate electrophilically with NH(+) or NF(+) at the other. We found that the stereocontrolling transition states are cyclic and that their conformational preferences are responsible for the observed stereoselectivity. In fluorinations, the chair seven-membered cyclic transition states is highly favored, just as the Zimmerman-Traxler chair six-membered aldol transition state controls stereoselectivity. In aldol reactions with vicinal diamine catalysts, the crown transition states are favored, both in the prototype and in an experimental example, shown in the graphic. We found that low-energy conformations of cyclic transition states occur and control stereoselectivities in these reactions. Another class of bifunctional organocatalysts, the vicinal amidophosphines, catalyzes the (3 + 2) annulation
Towards many-body based nuclear reaction modelling
NASA Astrophysics Data System (ADS)
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.
EM modeling for GPIR using 3D FDTD modeling codes
Nelson, S.D.
1994-10-01
An analysis of the one-, two-, and three-dimensional electrical characteristics of structural cement and concrete is presented. This work connects experimental efforts in characterizing cement and concrete in the frequency and time domains with the Finite Difference Time Domain (FDTD) modeling efforts of these substances. These efforts include Electromagnetic (EM) modeling of simple lossless homogeneous materials with aggregate and targets and the modeling dispersive and lossy materials with aggregate and complex target geometries for Ground Penetrating Imaging Radar (GPIR). Two- and three-dimensional FDTD codes (developed at LLNL) where used for the modeling efforts. Purpose of the experimental and modeling efforts is to gain knowledge about the electrical properties of concrete typically used in the construction industry for bridges and other load bearing structures. The goal is to optimize the performance of a high-sample-rate impulse radar and data acquisition system and to design an antenna system to match the characteristics of this material. Results show agreement to within 2 dB of the amplitudes of the experimental and modeled data while the frequency peaks correlate to within 10% the differences being due to the unknown exact nature of the aggregate placement.
Two-dimensional MHD generator model. [GEN code
Geyer, H. K.; Ahluwalia, R. K.; Doss, E. D.
1980-09-01
A steady state, two-dimensional MHD generator code, GEN, is presented. The code solves the equations of conservation of mass, momentum, and energy, using a Von Mises transformation and a local linearization of the equations. By splitting the source terms into a part proportional to the axial pressure gradient and a part independent of the gradient, the pressure distribution along the channel is easily obtained to satisfy various criteria. Thus, the code can run effectively in both design modes, where the channel geometry is determined, and analysis modes, where the geometry is previously known. The code also employs a mixing length concept for turbulent flows, Cebeci and Chang's wall roughness model, and an extension of that model to the effective thermal diffusities. Results on code validation, as well as comparisons of skin friction and Stanton number calculations with experimental results, are presented.
Subgrid Combustion Modeling for the Next Generation National Combustion Code
NASA Technical Reports Server (NTRS)
Menon, Suresh; Sankaran, Vaidyanathan; Stone, Christopher
2003-01-01
In the first year of this research, a subgrid turbulent mixing and combustion methodology developed earlier at Georgia Tech has been provided to researchers at NASA/GRC for incorporation into the next generation National Combustion Code (called NCCLES hereafter). A key feature of this approach is that scalar mixing and combustion processes are simulated within the LES grid using a stochastic 1D model. The subgrid simulation approach recovers locally molecular diffusion and reaction kinetics exactly without requiring closure and thus, provides an attractive feature to simulate complex, highly turbulent reacting flows of interest. Data acquisition algorithms and statistical analysis strategies and routines to analyze NCCLES results have also been provided to NASA/GRC. The overall goal of this research is to systematically develop and implement LES capability into the current NCC. For this purpose, issues regarding initialization and running LES are also addressed in the collaborative effort. In parallel to this technology transfer effort (that is continuously on going), research has also been underway at Georgia Tech to enhance the LES capability to tackle more complex flows. In particular, subgrid scalar mixing and combustion method has been evaluated in three distinctly different flow field in order to demonstrate its generality: (a) Flame-Turbulence Interactions using premixed combustion, (b) Spatially evolving supersonic mixing layers, and (c) Temporal single and two-phase mixing layers. The configurations chosen are such that they can be implemented in NCCLES and used to evaluate the ability of the new code. Future development and validation will be in spray combustion in gas turbine engine and supersonic scalar mixing.
Modeling anomalous radial transport in kinetic transport codes
NASA Astrophysics Data System (ADS)
Bodi, K.; Krasheninnikov, S. I.; Cohen, R. H.; Rognlien, T. D.
2009-11-01
Anomalous transport is typically the dominant component of the radial transport in magnetically confined plasmas, where the physical origin of this transport is believed to be plasma turbulence. A model is presented for anomalous transport that can be used in continuum kinetic edge codes like TEMPEST, NEO and the next-generation code being developed by the Edge Simulation Laboratory. The model can also be adapted to particle-based codes. It is demonstrated that the model with a velocity-dependent diffusion and convection terms can match a diagonal gradient-driven transport matrix as found in contemporary fluid codes, but can also include off-diagonal effects. The anomalous transport model is also combined with particle drifts and a particle/energy-conserving Krook collision operator to study possible synergistic effects with neoclassical transport. For the latter study, a velocity-independent anomalous diffusion coefficient is used to mimic the effect of long-wavelength ExB turbulence.
Voinov, Alexander V.; Grimes, Steven M.; Brune, Carl R.; Burger, Alexander; Gorgen, Andreas; Guttormsen, Magne; Larsen, Ann -Cecilie; Massey, Thomas N.; Siem, Sunniva
2013-11-08
Proton double-differential cross sections from ^{59}Co(α,p)^{62}Ni, ^{57}Fe(α,p)^{60}Co, ^{56}Fe(^{7}Li,p)^{62}Ni, and ^{55}Mn(^{6}Li,p)^{60}Co reactions have been measured with 21-MeV α and 15-MeV lithium beams. Cross sections have been compared against calculations with the empire reaction code. Different input level density models have been tested. It was found that the Gilbert and Cameron [A. Gilbert and A. G. W. Cameron, Can. J. Phys. 43, 1446 (1965)] level density model is best to reproduce experimental data. Level densities and spin cutoff parameters for ^{62}Ni and ^{60}Co above the excitation energy range of discrete levels (in continuum) have been obtained with a Monte Carlo technique. Furthermore, excitation energy dependencies were found to be inconsistent with the Fermi-gas model.
NASA Astrophysics Data System (ADS)
Hermanne, A.; Adam-Rebeles, R.; Tarkanyi, F.; Takacs, S.; Csikai, J.; Takacs, M. P.; Ignatyuk, A.
2013-09-01
Activation products of rare earth elements are gaining importance in medical and technical applications. In stacked foil irradiations, followed by high resolution gamma spectroscopy, the cross-sections for production of 161,165Er, 166gHo on 165Ho and 135,137m,137g,139Ce, 140La, 133m,133g,cumBa and 136Cs on natLa targets were measured up to 50 MeV. Reduced uncertainty is obtained by simultaneous remeasurement of the 27Al(d,x)24,22Na monitor reactions over the whole energy range. A comparison with experimental literature values and results from updated theoretical codes (ALICE-D, EMPIRE-D and the TENDL2012 online library) is discussed.
Feasibility study of nuclear transmutation by negative muon capture reaction using the PHITS code
NASA Astrophysics Data System (ADS)
Abe, Shin-ichiro; Sato, Tatsuhiko
2016-06-01
Feasibility of nuclear transmutation of fission products in high-level radioactive waste by negative muon capture reaction is investigated using the Particle and Heave Ion Transport code System (PHITS). It is found that about 80 % of stopped negative muons contribute to transmute target nuclide into stable or short-lived nuclide in the case of 135Cs, which is one of the most important nuclide in the transmutation. The simulation result also indicates that the position of transmutation is controllable by changing the energy of incident negative muon. Based on our simulation, it takes approximately 8.5 × 108years to transmute 500 g of 135Cs by negative muon beam with the highest intensity currently available.
ADVANCED ELECTRIC AND MAGNETIC MATERIAL MODELS FOR FDTD ELECTROMAGNETIC CODES
Poole, B R; Nelson, S D; Langdon, S
2005-05-05
The modeling of dielectric and magnetic materials in the time domain is required for pulse power applications, pulsed induction accelerators, and advanced transmission lines. For example, most induction accelerator modules require the use of magnetic materials to provide adequate Volt-sec during the acceleration pulse. These models require hysteresis and saturation to simulate the saturation wavefront in a multipulse environment. In high voltage transmission line applications such as shock or soliton lines the dielectric is operating in a highly nonlinear regime, which require nonlinear models. Simple 1-D models are developed for fast parameterization of transmission line structures. In the case of nonlinear dielectrics, a simple analytic model describing the permittivity in terms of electric field is used in a 3-D finite difference time domain code (FDTD). In the case of magnetic materials, both rate independent and rate dependent Hodgdon magnetic material models have been implemented into 3-D FDTD codes and 1-D codes.
Quantization and psychoacoustic model in audio coding in advanced audio coding
NASA Astrophysics Data System (ADS)
Brzuchalski, Grzegorz
2011-10-01
This paper presents complete optimized architecture of Advanced Audio Coder quantization with Huffman coding. After that psychoacoustic model theory is presented and few algorithms described: standard Two Loop Search, its modifications, Genetic, Just Noticeable Level Difference, Trellis-Based and its modification: Cascaded Trellis-Based Algorithm.
LMFBR models for the ORIGEN2 computer code
Croff, A.G.; McAdoo, J.W.; Bjerke, M.A.
1981-10-01
Reactor physics calculations have led to the development of nine liquid-metal fast breeder reactor (LMFBR) models for the ORIGEN2 computer code. Four of the models are based on the U-Pu fuel cycle, two are based on the Th-U-Pu fuel cycle, and three are based on the Th-/sup 238/U fuel cycle. The reactor models are based on cross sections taken directly from the reactor physics codes. Descriptions of the reactor models as well as values for the ORIGEN2 flux parameters THERM, RES, and FAST are given.
LMFBR models for the ORIGEN2 computer code
Croff, A.G.; McAdoo, J.W.; Bjerke, M.A.
1983-06-01
Reactor physics calculations have led to the development of nine liquid-metal fast breeder reactor (LMFBR) models for the ORIGEN2 computer code. Four of the models are based on the U-Pu fuel cycle, two are based on the Th-U-Pu fuel cycle, and three are based on the Th-/sup 233/U fuel cycle. The reactor models are based on cross sections taken directly from the reactor physics codes. Descriptions of the reactor models as well as values for the ORIGEN2 flux parameters THERM, RES, and FAST are given.
No-Core Shell Model and Reactions
Navratil, Petr; Ormand, W. Erich; Caurier, Etienne; Bertulani, Carlos
2005-10-14
There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) can predict low-lying levels in p-shell nuclei. It is a challenging task to extend ab initio methods to describe nuclear reactions. In this contribution, we present a brief overview of the NCSM with examples of recent applications as well as the first steps taken toward nuclear reaction applications. In particular, we discuss cross section calculations of p+6Li and 6He+p scattering as well as a calculation of the astrophysically important 7Be(p,{gamma})8B S-factor.
No-Core Shell Model and Reactions
Navratil, P; Ormand, W E; Caurier, E; Bertulani, C
2005-04-29
There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) can predict low-lying levels in p-shell nuclei. It is a challenging task to extend ab initio methods to describe nuclear reactions. In this contribution, we present a brief overview of the NCSM with examples of recent applications as well as the first steps taken toward nuclear reaction applications. In particular, we discuss cross section calculations of p+{sup 6}Li and {sup 6}He+p scattering as well as a calculation of the astrophysically important {sup 7}Be(p, {gamma}){sup 8}B S-factor.
The improved code TAC maker for modeling of planet transits
NASA Astrophysics Data System (ADS)
Kjurkchieva, D.; Dimitrov, D.; Vladev, A.
We present improvements of the code TAC-maker for modeling of planet transits. While the initial version of the code calculated synthetic transits for certain values of the input parameters, the new version TAC-maker 1.1.0 gives a possibility to obtain simultaneously numerous synthetic transits corresponding to chosen ranges of values for each fitted parameter. The most valuable property of the improved version of the code is the ability to obtain the global minimum of χ^{2} in the multidimensional parametric space and to estimate the errors of the searched parameters.
Modeling Guidelines for Code Generation in the Railway Signaling Context
NASA Technical Reports Server (NTRS)
Ferrari, Alessio; Bacherini, Stefano; Fantechi, Alessandro; Zingoni, Niccolo
2009-01-01
Modeling guidelines constitute one of the fundamental cornerstones for Model Based Development. Their relevance is essential when dealing with code generation in the safety-critical domain. This article presents the experience of a railway signaling systems manufacturer on this issue. Introduction of Model-Based Development (MBD) and code generation in the industrial safety-critical sector created a crucial paradigm shift in the development process of dependable systems. While traditional software development focuses on the code, with MBD practices the focus shifts to model abstractions. The change has fundamental implications for safety-critical systems, which still need to guarantee a high degree of confidence also at code level. Usage of the Simulink/Stateflow platform for modeling, which is a de facto standard in control software development, does not ensure by itself production of high-quality dependable code. This issue has been addressed by companies through the definition of modeling rules imposing restrictions on the usage of design tools components, in order to enable production of qualified code. The MAAB Control Algorithm Modeling Guidelines (MathWorks Automotive Advisory Board)[3] is a well established set of publicly available rules for modeling with Simulink/Stateflow. This set of recommendations has been developed by a group of OEMs and suppliers of the automotive sector with the objective of enforcing and easing the usage of the MathWorks tools within the automotive industry. The guidelines have been published in 2001 and afterwords revisited in 2007 in order to integrate some additional rules developed by the Japanese division of MAAB [5]. The scope of the current edition of the guidelines ranges from model maintainability and readability to code generation issues. The rules are conceived as a reference baseline and therefore they need to be tailored to comply with the characteristics of each industrial context. Customization of these
Simple models for reading neuronal population codes.
Seung, H S; Sompolinsky, H
1993-01-01
In many neural systems, sensory information is distributed throughout a population of neurons. We study simple neural network models for extracting this information. The inputs to the networks are the stochastic responses of a population of sensory neurons tuned to directional stimuli. The performance of each network model in psychophysical tasks is compared with that of the optimal maximum likelihood procedure. As a model of direction estimation in two dimensions, we consider a linear network that computes a population vector. Its performance depends on the width of the population tuning curves and is maximal for width, which increases with the level of background activity. Although for narrowly tuned neurons the performance of the population vector is significantly inferior to that of maximum likelihood estimation, the difference between the two is small when the tuning is broad. For direction discrimination, we consider two models: a perceptron with fully adaptive weights and a network made by adding an adaptive second layer to the population vector network. We calculate the error rates of these networks after exhaustive training to a particular direction. By testing on the full range of possible directions, the extent of transfer of training to novel stimuli can be calculated. It is found that for threshold linear networks the transfer of perceptual learning is nonmonotonic. Although performance deteriorates away from the training stimulus, it peaks again at an intermediate angle. This nonmonotonicity provides an important psychophysical test of these models. PMID:8248166
First Principles Modeling of Bimolecular Reactions with Diffusion
NASA Astrophysics Data System (ADS)
Hansen, S. K.; Scher, H.; Berkowitz, B.
2013-12-01
We consider three approaches to modeling A + B → C irreversible reactions in natural media: 1) a discretized diffusion-reaction equation (DRE), 2) a particle tracking (PT) scheme in which reaction occurs if and only if an A and B particle pair are within a fixed distance, r (the "reaction radius"), and 3) a PT scheme using an alternative to the fixed reaction radius: a collocation probability distribution derived directly from first principles. Each approach has advantages. In some cases a discretized DRE may be the most computationally efficient method. For PT simulations, robust codes exist based on use of a fixed reaction radius. And finally, collocation probabilities may be derived directly from the Fick's Law constant, D, which is a well-established property for most species. In each approach, a single parameter governs the 'promiscuity' of the reaction (i.e. the thermodynamic favorability of reaction, predicated on the particles being locally well mixed). For the DRE, fixed-reaction-radius PT, and collocation-based PT, these parameters are, respectively: a second-order decay rate, r, and D. We established a number of new results enhancing these approaches and relating them to each other (and to nature). In particular, a thought experiment concerning a simple system in which the predictions of each approach can be computed analytically was used to derive formulas establishing a universal one-to-one correspondence among each of the governing parameters. We thus showed the conditions for equivalence of the three approaches, and grounded both the DRE approach and the fixed-radius PT approach in the Fick's Law D. We further showed that the existing collocation-based PT theory is based on a probability distribution that is only correct for infinitesimally small times, but which can be modified to be accurate for larger times by means of continuous time random walk analysis and first-passage probability distributions. Finally, we employed a novel mathematical
Not Available
1988-03-01
HYDROCOIN is an international study for examining ground-water flow modeling strategies and their influence on safety assessments of geologic repositories for nuclear waste. This report summarizes only the combined NRC project temas' simulation efforts on the computer code bench-marking problems. The codes used to simulate thesee seven problems were SWIFT II, FEMWATER, UNSAT2M USGS-3D, AND TOUGH. In general, linear problems involving scalars such as hydraulic head were accurately simulated by both finite-difference and finite-element solution algorithms. Both types of codes produced accurate results even for complex geometrics such as intersecting fractures. Difficulties were encountered in solving problems that invovled nonlinear effects such as density-driven flow and unsaturated flow. In order to fully evaluate the accuracy of these codes, post-processing of results using paricle tracking algorithms and calculating fluxes were examined. This proved very valuable by uncovering disagreements among code results even through the hydraulic-head solutions had been in agreement. 9 refs., 111 figs., 6 tabs.
Thermodynamic performance for a chemical reactions model
NASA Astrophysics Data System (ADS)
Gonzalez-Narvaez, R. E.; Sánchez-Salas, N.; Chimal-Eguía, J. C.
2015-01-01
This paper presents the analysis efficiency of a chemical reaction model of four states, such that their activated states can occur at any point (fixed but arbitrary) of the transition from one state to another. This mechanism operates under a single heat reservoir temperature, unlike the internal combustion engines where there are two thermal sources. Different efficiencies are compared to this model, which operate at different optimum engine regimes. Thus, some analytical methods are used to give an approximate expression, facilitating the comparison between them. Finally, the result is compared with that obtained by other authors considered a general model of an isothermal molecular machine. Taking into account the above, the results seems to follow a similar behaviour for all the optimized engines, which resemble that observed in the case of heat engine efficiencies.
Photochemical reactions of various model protocell systems
NASA Technical Reports Server (NTRS)
Folsome, C. E.
1986-01-01
Models for the emergence of cellular life on the primitive Earth, and for physical environments of that era have been studied that embody these assumptions: (1) pregenetic cellular forms were phase-bounded systems primarily photosynthetic in nature, and (2) the early Earth environment was anoxic (lacking appreciable amounts of free hydrogen). It was found that organic structures can also be formed under anoxic conditions (N2, CO3=, H2O) by protracted longwavelength UV radiation. Apparently these structures form initially as organic layers upon CaCO3 crystalloids. The question remains as to whether the UV photosynthetic ability of such phase bounded structures is a curiosity, or a general property of phase bounded systems which is of direct interest to the emergence of cellular life. The question of the requirement and sailient features of a phase boundary for UV photosynthetic abilities was addressed by searching for similar general physical properties which might be manifest in a variety of other simple protocell-like structures. Since it has been shown that laboratory protocell models can effect the UV photosynthesis of low molecular weight compounds, this reaction is being used as an assay to survey other types of structures for similar UV photosynthetic reactions. Various kinds of structures surveyed are: (1) proteinoids; (2) liposomes; (3) reconstituted cell membrane spheroids; (4) coacervates; and (5) model protocells formed under anoxic conditions.
SRVAL. Stock-Recruitment Model VALidation Code
Christensen, S.W.
1989-12-07
SRVAL is a computer simulation model of the Hudson River striped bass population. It was designed to aid in assessing the validity of curve-fits of the linearized Ricker stock-recruitment model, modified to incorporate multiple-age spawners and to include an environmental variable, to variously processed annual catch-per-unit-effort (CPUE) statistics for a fish population. It is sometimes asserted that curve-fits of this kind can be used to determine the sensitivity of fish populations to such man-induced stresses as entrainment and impingement at power plants. SRVAL was developed to test such assertions and was utilized in testimony written in connection with the Hudson River Power Case (U. S. Environmental Protection Agency, Region II).
Code System to Model Aqueous Geochemical Equilibria.
Energy Science and Technology Software Center (ESTSC)
2001-08-23
Version: 00 MINTEQ is a geochemical program to model aqueous solutions and the interactions of aqueous solutions with hypothesized assemblages of solid phases. It was developed for the Environmental Protection Agency to perform the calculations necessary to simulate the contact of waste solutions with heterogeneous sediments or the interaction of ground water with solidified wastes. MINTEQ can calculate ion speciation/solubility, adsorption, oxidation-reduction, gas phase equilibria, and precipitation/dissolution ofsolid phases. MINTEQ can accept a finite massmore » for any solid considered for dissolution and will dissolve the specified solid phase only until its initial mass is exhausted. This ability enables MINTEQ to model flow-through systems. In these systems the masses of solid phases that precipitate at earlier pore volumes can be dissolved at later pore volumes according to thermodynamic constraints imposed by the solution composition and solid phases present. The ability to model these systems permits evaluation of the geochemistry of dissolved traced metals, such as low-level waste in shallow land burial sites. MINTEQ was designed to solve geochemical equilibria for systems composed of one kilogram of water, various amounts of material dissolved in solution, and any solid materials that are present. Systems modeled using MINTEQ can exchange energy and material (open systems) or just energy (closed systems) with the surrounding environment. Each system is composed of a number of phases. Every phase is a region with distinct composition and physically definable boundaries. All of the material in the aqueous solution forms one phase. The gas phase is composed of any gaseous material present, and each compositionally and structurally distinct solid forms a separate phase.« less
Code-to-Code Comparison, and Material Response Modeling of Stardust and MSL using PATO and FIAT
NASA Technical Reports Server (NTRS)
Omidy, Ali D.; Panerai, Francesco; Martin, Alexandre; Lachaud, Jean R.; Cozmuta, Ioana; Mansour, Nagi N.
2015-01-01
This report provides a code-to-code comparison between PATO, a recently developed high fidelity material response code, and FIAT, NASA's legacy code for ablation response modeling. The goal is to demonstrates that FIAT and PATO generate the same results when using the same models. Test cases of increasing complexity are used, from both arc-jet testing and flight experiment. When using the exact same physical models, material properties and boundary conditions, the two codes give results that are within 2% of errors. The minor discrepancy is attributed to the inclusion of the gas phase heat capacity (cp) in the energy equation in PATO, and not in FIAT.
MATHEMATICAL MODEL OF ELECTROSTATIC PRECIPITATION (REVISION 3): SOURCE CODE
This tape contains the source code (FORTRAN) for Revision 3 of the Mathematical Model of Electrostatic Precipitation. Improvements found in Revision 3 of the model include a new method of calculating the solutions to the electric field equations, a dynamic method for calculating ...
Model-building codes for membrane proteins.
Shirley, David Noyes; Hunt, Thomas W.; Brown, W. Michael; Schoeniger, Joseph S.; Slepoy, Alexander; Sale, Kenneth L.; Young, Malin M.; Faulon, Jean-Loup Michel; Gray, Genetha Anne
2005-01-01
We have developed a novel approach to modeling the transmembrane spanning helical bundles of integral membrane proteins using only a sparse set of distance constraints, such as those derived from MS3-D, dipolar-EPR and FRET experiments. Algorithms have been written for searching the conformational space of membrane protein folds matching the set of distance constraints, which provides initial structures for local conformational searches. Local conformation search is achieved by optimizing these candidates against a custom penalty function that incorporates both measures derived from statistical analysis of solved membrane protein structures and distance constraints obtained from experiments. This results in refined helical bundles to which the interhelical loops and amino acid side-chains are added. Using a set of only 27 distance constraints extracted from the literature, our methods successfully recover the structure of dark-adapted rhodopsin to within 3.2 {angstrom} of the crystal structure.
Modeling stochasticity in biochemical reaction networks
NASA Astrophysics Data System (ADS)
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.
Clustering recognition model for intermediate energy heavy ion reactions
Garcia-Solis, E.J.; Mignerey, A.C.
1996-07-01
A clustering model which allows the recognition of mass fragments from dynamical simulations has been developed. Studying the evolution of a microscopic computation based on the nuclear Boltzman equation, a suitable time is chosen to define bound clusters. At this stopping time the cluster cores for each member of the distribution are defined as a function of the overall density. Then an iterative routine is applied to estimate the coalescence of the surrounding nucleons. Once the fragment formation has been established, a statistical decay code is used to generate the final fragment distributions. Applications are shown to the reactions {sup 129}Xe + {sup nat}Cu at 50 MeV/nucleon and {sup 139}La on {sup 27}Al and {sup nat}Cu at 45 MeV/nucleon. A general improvement in cluster identification is found over approaches where a standard cluster separation algorithm has been used. {copyright} {ital 1996 The American Physical Society.}
Model-Driven Engineering of Machine Executable Code
NASA Astrophysics Data System (ADS)
Eichberg, Michael; Monperrus, Martin; Kloppenburg, Sven; Mezini, Mira
Implementing static analyses of machine-level executable code is labor intensive and complex. We show how to leverage model-driven engineering to facilitate the design and implementation of programs doing static analyses. Further, we report on important lessons learned on the benefits and drawbacks while using the following technologies: using the Scala programming language as target of code generation, using XML-Schema to express a metamodel, and using XSLT to implement (a) transformations and (b) a lint like tool. Finally, we report on the use of Prolog for writing model transformations.
Data model description for the DESCARTES and CIDER codes
Miley, T.B.; Ouderkirk, S.J.; Nichols, W.E.; Eslinger, P.W.
1993-01-01
The primary objective of the Hanford Environmental Dose Reconstruction (HEDR) Project is to estimate the radiation dose that individuals could have received as a result of emissions since 1944 from the US Department of Energy's (DOE) Hanford Site near Richland, Washington. One of the major objectives of the HEDR Project is to develop several computer codes to model the airborne releases. transport and envirorunental accumulation of radionuclides resulting from Hanford operations from 1944 through 1972. In July 1992, the HEDR Project Manager determined that the computer codes being developed (DESCARTES, calculation of environmental accumulation from airborne releases, and CIDER, dose calculations from environmental accumulation) were not sufficient to create accurate models. A team of HEDR staff members developed a plan to assure that computer codes would meet HEDR Project goals. The plan consists of five tasks: (1) code requirements definition. (2) scoping studies, (3) design specifications, (4) benchmarking, and (5) data modeling. This report defines the data requirements for the DESCARTES and CIDER codes.
Radiation transport phenomena and modeling - part A: Codes
Lorence, L.J.
1997-06-01
The need to understand how particle radiation (high-energy photons and electrons) from a variety of sources affects materials and electronics has motivated the development of sophisticated computer codes that describe how radiation with energies from 1.0 keV to 100.0 GeV propagates through matter. Predicting radiation transport is the necessary first step in predicting radiation effects. The radiation transport codes that are described here are general-purpose codes capable of analyzing a variety of radiation environments including those produced by nuclear weapons (x-rays, gamma rays, and neutrons), by sources in space (electrons and ions) and by accelerators (x-rays, gamma rays, and electrons). Applications of these codes include the study of radiation effects on electronics, nuclear medicine (imaging and cancer treatment), and industrial processes (food disinfestation, waste sterilization, manufacturing.) The primary focus will be on coupled electron-photon transport codes, with some brief discussion of proton transport. These codes model a radiation cascade in which electrons produce photons and vice versa. This coupling between particles of different types is important for radiation effects. For instance, in an x-ray environment, electrons are produced that drive the response in electronics. In an electron environment, dose due to bremsstrahlung photons can be significant once the source electrons have been stopped.
Cost effectiveness of the 1995 model energy code in Massachusetts
Lucas, R.G.
1996-02-01
This report documents an analysis of the cost effectiveness of the Council of American Building Officials` 1995 Model Energy Code (MEC) building thermal-envelope requirements for single-family houses and multifamily housing units in Massachusetts. The goal was to compare the cost effectiveness of the 1995 MEC to the energy conservation requirements of the Massachusetts State Building Code-based on a comparison of the costs and benefits associated with complying with each.. This comparison was performed for three cities representing three geographical regions of Massachusetts--Boston, Worcester, and Pittsfield. The analysis was done for two different scenarios: a ``move-up`` home buyer purchasing a single-family house and a ``first-time`` financially limited home buyer purchasing a multifamily condominium unit. Natural gas, oil, and electric resistance heating were examined. The Massachusetts state code has much more stringent requirements if electric resistance heating is used rather than other heating fuels and/or equipment types. The MEC requirements do not vary by fuel type. For single-family homes, the 1995 MEC has requirements that are more energy-efficient than the non-electric resistance requirements of the current state code. For multifamily housing, the 1995 MEC has requirements that are approximately equally energy-efficient to the non-electric resistance requirements of the current state code. The 1995 MEC is generally not more stringent than the electric resistance requirements of the state code, in fact; for multifamily buildings the 1995 MEC is much less stringent.
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.
NASA Technical Reports Server (NTRS)
Radhakrishnan, Krishnan; Bittker, David A.
1994-01-01
LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part II of a series of three reference publications that describe LSENS, provide a detailed guide to its usage, and present many example problems. Part II describes the code, how to modify it, and its usage, including preparation of the problem data file required to execute LSENS. Code usage is illustrated by several example problems, which further explain preparation of the problem data file and show how to obtain desired accuracy in the computed results. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions. Part I (NASA RP-1328) derives the governing equations and describes the numerical solution procedures for the types of problems that can be solved by LSENS. Part III (NASA RP-1330) explains the kinetics and kinetics-plus-sensitivity-analysis problems supplied with LSENS and presents sample results.
Software Model Checking of ARINC-653 Flight Code with MCP
NASA Technical Reports Server (NTRS)
Thompson, Sarah J.; Brat, Guillaume; Venet, Arnaud
2010-01-01
The ARINC-653 standard defines a common interface for Integrated Modular Avionics (IMA) code. In particular, ARINC-653 Part 1 specifies a process- and partition-management API that is analogous to POSIX threads, but with certain extensions and restrictions intended to support the implementation of high reliability flight code. MCP is a software model checker, developed at NASA Ames, that provides capabilities for model checking C and C++ source code. In this paper, we present recent work aimed at implementing extensions to MCP that support ARINC-653, and we discuss the challenges and opportunities that consequentially arise. Providing support for ARINC-653 s time and space partitioning is nontrivial, though there are implicit benefits for partial order reduction possible as a consequence of the API s strict interprocess communication policy.
Differences between the 1992 and 1993 CABO Model Energy Codes
Conover, D.R.; Lucas, R.G.
1995-01-01
This report is one in a series of documents describing research activities in support of the US Department of Energy (DOE) Building Energy Standards Program. The Pacific Northwest Laboratory (PNL) leads the program for DOE. The goal of the Program is to develop and encourage the implementation Of Performance standards to achieve the maximum practicable energy efficiency in the design of new buildings. The program approach to meeting the goal is to initiate and manage individual research and standards and guidelines development efforts that are planned and conducted in cooperation with representatives from throughout the buildings community. Projects under way involve practicing architects and engineers, Professional societies and code organizations, industry representatives, and researchers from the private sector and national laboratories. Research results and technical justifications for standards criteria are provided to standards development and model code organizations and to Federal, State, and local jurisdictions as a basis to update their codes and standards. This effort helps to ensure that building standards incorporate the latest research results to achieve maximum energy savings in new buildings, Yet remain responsive to the needs of the affected professions, organizations, and jurisdictions. Our efforts also support the implementation, deployment, and use of energy-efficient codes and standards. This report identifies the differences between the 1992 and 1993 editions of the Council of American Building Officials, (CABO) Model Energy Code (MEC) and briefly highlights the technical and administrative impacts of these changes.
Testing geochemical modeling codes using New Zealand hydrothermal systems
Bruton, C.J.; Glassley, W.E.; Bourcier, W.L.
1993-12-01
Hydrothermal systems in the Taupo Volcanic Zone, North Island, New Zealand are being used as field-based modeling exercises for the EQ3/6 geochemical modeling code package. Comparisons of the observed state and evolution of selected portions of the hydrothermal systems with predictions of fluid-solid equilibria made using geochemical modeling codes will: (1) ensure that we are providing adequately for all significant processes occurring in natural systems; (2) determine the adequacy of the mathematical descriptions of the processes; (3) check the adequacy and completeness of thermodynamic data as a function of temperature for solids, aqueous species and gases; and (4) determine the sensitivity of model results to the manner in which the problem is conceptualized by the user and then translated into constraints in the code input. Preliminary predictions of mineral assemblages in equilibrium with fluids sampled from wells in the Wairakei geothermal field suggest that affinity-temperature diagrams must be used in conjunction with EQ6 to minimize the effect of uncertainties in thermodynamic and kinetic data on code predictions. The kinetics of silica precipitation in EQ6 will be tested using field data from silica-lined drain channels carrying hot water away from the Wairakei borefield.
Model Experiment of Thermal Runaway Reactions Using the Aluminum-Hydrochloric Acid Reaction
ERIC Educational Resources Information Center
Kitabayashi, Suguru; Nakano, Masayoshi; Nishikawa, Kazuyuki; Koga, Nobuyoshi
2016-01-01
A laboratory exercise for the education of students about thermal runaway reactions based on the reaction between aluminum and hydrochloric acid as a model reaction is proposed. In the introductory part of the exercise, the induction period and subsequent thermal runaway behavior are evaluated via a simple observation of hydrogen gas evolution and…
Steefel, C.I.
2000-02-02
At least two distinct kinds of hydrogeochemical models have evolved historically for use in analyzing contaminant transport, but each has important limitations. One kind, focusing on organic contaminants, treats biodegradation reactions as parts of relatively simple kinetic reaction networks with no or limited coupling to aqueous and surface complexation and mineral dissolution/precipitation reactions. A second kind, evolving out of the speciation and reaction path codes, is capable of handling a comprehensive suite of multicomponent complexation (aqueous and surface) and mineral precipitation and dissolution reactions, but has not been able to treat reaction networks characterized by partial redox disequilibrium and multiple kinetic pathways. More recently, various investigators have begun to consider biodegradation reactions in the context of comprehensive equilibrium and kinetic reaction networks (e.g. Hunter et al. 1998, Mayer 1999). Here we explore two examples of multiple equilibrium and kinetic reaction pathways using the reactive transport code GIMRT98 (Steefel, in prep.): (1) a computational example involving the generation of acid mine drainage due to oxidation of pyrite, and (2) a computational/field example where the rates of chlorinated VOC degradation are linked to the rates of major redox processes occurring in organic-rich wetland sediments overlying a contaminated aerobic aquifer.
Development of a fan model for the CONTAIN code
Pevey, R.E.
1987-01-08
A fan model has been added to the CONTAIN code with a minimum of disruption of the standard CONTAIN calculation sequence. The user is required to supply a simple pressure vs. flow rate curve for each fan in his model configuration. Inclusion of the fan model required modification to two CONTAIN subroutines, IFLOW and EXEQNX. The two modified routines and the resulting executable module are located on the LANL mass storage system as /560007/iflow, /560007/exeqnx, and /560007/cont01, respectively. The model has been initially validated using a very simple sample problem and is ready for a more complete workout using the SRP reactor models from the RSRD probabilistic risk analysis.
Self-shielding models of MICROX-2 code
Hou, J.; Ivanov, K.; Choi, H.
2013-07-01
The MICROX-2 is a transport theory code that solves for the neutron slowing-down and thermalization equations of a two-region lattice cell. In the previous study, a new fine-group cross section library of the MICROX-2 was generated and tested against reference calculations and measurement data. In this study, existing physics models of the MICROX-2 are reviewed and updated to improve the physics calculation performance of the MICROX-2 code, including the resonance self-shielding model and spatial self-shielding factor. The updated self-shielding models have been verified through a series of benchmark calculations against the Monte Carlo code, using homogeneous and pin cell models selected for this study. The results have shown that the updates of the self-shielding factor calculation model are correct and improve the physics calculation accuracy even though the magnitude of error reduction is relatively small. Compared to the existing models, the updates reduced the prediction error of the infinite multiplication factor by approximately 0.1 % and 0.2% for the homogeneous and pin cell models, respectively, considered in this study. (authors)
Modeling of Anomalous Transport in Tokamaks with FACETS code
NASA Astrophysics Data System (ADS)
Pankin, A. Y.; Batemann, G.; Kritz, A.; Rafiq, T.; Vadlamani, S.; Hakim, A.; Kruger, S.; Miah, M.; Rognlien, T.
2009-05-01
The FACETS code, a whole-device integrated modeling code that self-consistently computes plasma profiles for the plasma core and edge in tokamaks, has been recently developed as a part of the SciDAC project for core-edge simulations. A choice of transport models is available in FACETS through the FMCFM interface [1]. Transport models included in FMCFM have specific ranges of applicability, which can limit their use to parts of the plasma. In particular, the GLF23 transport model does not include the resistive ballooning effects that can be important in the tokamak pedestal region and GLF23 typically under-predicts the anomalous fluxes near the magnetic axis [2]. The TGLF and GYRO transport models have similar limitations [3]. A combination of transport models that covers the entire discharge domain is studied using FACETS in a realistic tokamak geometry. Effective diffusivities computed with the FMCFM transport models are extended to the region near the separatrix to be used in the UEDGE code within FACETS. 1. S. Vadlamani et al. (2009) %First time-dependent transport simulations using GYRO and NCLASS within FACETS (this meeting).2. T. Rafiq et al. (2009) %Simulation of electron thermal transport in H-mode discharges Submitted to Phys. Plasmas.3. C. Holland et al. (2008) %Validation of gyrokinetic transport simulations using %DIII-D core turbulence measurements Proc. of IAEA FEC (Switzerland, 2008)
Modeling of the EAST ICRF antenna with ICANT Code
Qin Chengming; Zhao Yanping; Colas, L.; Heuraux, S.
2007-09-28
A Resonant Double Loop (RDL) antenna for ion-cyclotron range of frequencies (ICRF) on Experimental Advanced Superconducting Tokamak (EAST) is under construction. The new antenna is analyzed using the antenna coupling code ICANT which self-consistently determines the surface currents on all antenna parts. In this work, the modeling of the new ICRF antenna using this code is to assess the near-fields in front of the antenna and analysis its coupling capabilities. Moreover, the antenna reactive radiated power computed by ICANT and shows a good agreement with deduced from Transmission Line (TL) theory.
Modeling of the EAST ICRF antenna with ICANT Code
NASA Astrophysics Data System (ADS)
Qin, Chengming; Zhao, Yanping; Colas, L.; Heuraux, S.
2007-09-01
A Resonant Double Loop (RDL) antenna for ion-cyclotron range of frequencies (ICRF) on Experimental Advanced Superconducting Tokamak (EAST) is under construction. The new antenna is analyzed using the antenna coupling code ICANT which self-consistently determines the surface currents on all antenna parts. In this work, the modeling of the new ICRF antenna using this code is to assess the near-fields in front of the antenna and analysis its coupling capabilities. Moreover, the antenna reactive radiated power computed by ICANT and shows a good agreement with deduced from Transmission Line (TL) theory.
Model for reaction kinetics in pyrolysis of wood
Ahuja, P.; Singh, P.C.; Upadhyay, S.N.; Kumar, S.
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.
A compressible Navier-Stokes code for turbulent flow modeling
NASA Technical Reports Server (NTRS)
Coakley, T. J.
1984-01-01
An implicit, finite volume code for solving two dimensional, compressible turbulent flows is described. Second order upwind differencing of the inviscid terms of the equations is used to enhance stability and accuracy. A diagonal form of the implicit algorithm is used to improve efficiency. Several zero and two equation turbulence models are incorporated to study their impact on overall flow modeling accuracy. Applications to external and internal flows are discussed.
Thermohydraulic modeling of nuclear thermal rockets: The KLAXON code
Hall, M.L.; Rider, W.J.; Cappiello, M.W.
1992-07-01
The hydrogen flow from the storage tanks, through the reactor core, and out the nozzle of a Nuclear Thermal Rocket is an integral design consideration. To provide an analysis and design tool for this phenomenon, the KLAXON code is being developed. A shock-capturing numerical methodology is used to model the gas flow (the Harten, Lax, and van Leer method, as implemented by Einfeldt). Preliminary results of modeling the flow through the reactor core and nozzle are given in this paper.
Wang, Xu; Ding, Jie; Guo, Wan-Qian; Ren, Nan-Qi
2010-12-01
Investigating how a bioreactor functions is a necessary precursor for successful reactor design and operation. Traditional methods used to investigate flow-field cannot meet this challenge accurately and economically. Hydrodynamics model can solve this problem, but to understand a bioreactor in sufficient depth, it is often insufficient. In this paper, a coupled hydrodynamics-reaction kinetics model was formulated from computational fluid dynamics (CFD) code to simulate a gas-liquid-solid three-phase biotreatment system for the first time. The hydrodynamics model is used to formulate prediction of the flow field and the reaction kinetics model then portrays the reaction conversion process. The coupled model is verified and used to simulate the behavior of an expanded granular sludge bed (EGSB) reactor for biohydrogen production. The flow patterns were visualized and analyzed. The coupled model also demonstrates a qualitative relationship between hydrodynamics and biohydrogen production. The advantages and limitations of applying this coupled model are discussed. PMID:20727741
A semianalytic Monte Carlo code for modelling LIDAR measurements
NASA Astrophysics Data System (ADS)
Palazzi, Elisa; Kostadinov, Ivan; Petritoli, Andrea; Ravegnani, Fabrizio; Bortoli, Daniele; Masieri, Samuele; Premuda, Margherita; Giovanelli, Giorgio
2007-10-01
LIDAR (LIght Detection and Ranging) is an optical active remote sensing technology with many applications in atmospheric physics. Modelling of LIDAR measurements appears useful approach for evaluating the effects of various environmental variables and scenarios as well as of different measurement geometries and instrumental characteristics. In this regard a Monte Carlo simulation model can provide a reliable answer to these important requirements. A semianalytic Monte Carlo code for modelling LIDAR measurements has been developed at ISAC-CNR. The backscattered laser signal detected by the LIDAR system is calculated in the code taking into account the contributions due to the main atmospheric molecular constituents and aerosol particles through processes of single and multiple scattering. The contributions by molecular absorption, ground and clouds reflection are evaluated too. The code can perform simulations of both monostatic and bistatic LIDAR systems. To enhance the efficiency of the Monte Carlo simulation, analytical estimates and expected value calculations are performed. Artificial devices (such as forced collision, local forced collision, splitting and russian roulette) are moreover foreseen by the code, which can enable the user to drastically reduce the variance of the calculation.
Nichols, A.L. III.
1990-06-07
This is a report describing the modifications which have been made to the heat flow code TOPAZ to allow the inclusion of thermally controlled chemical kinetics. This report is broken into parts. The first part is an introduction to the general assumptions and theoretical underpinning that were used to develop the model. The second section describes the changes that have been implemented into the code. The third section is the users manual for the input for the code. The fourth section is a compilation of hints, common errors, and things to be aware of while you are getting started. The fifth section gives a sample problem using the new code. This manual addenda is written with the presumption that most readers are not fluent with chemical concepts. Therefore, we shall in this section endeavor to describe the requirements that must be met before chemistry can occur and how we have modeled the chemistry in the code.
NASA Astrophysics Data System (ADS)
Nakayama, Shinsuke; Kouno, Hiroshi; Watanabe, Yukinobu; Iwamoto, Osamu; Ye, Tao; Ogata, Kazuyuki
2016-06-01
We have so far developed a computational code system dedicated to deuteron-induced reactions in combination with some theoretical models. In our previous works, the code system was successfully applied to systematic analyses of double-differential cross sections (DDXs) of (d,xp) reactions for 12C, 27Al, and 58Ni at incident energies up to 100 MeV. In the present work, we apply the code system to neutron emission from deuteron-induced reactions. Since there is few experimental data of DDXs of (d,xn) reactions, double-differential thick target neutron yields (TTNYs) are calculated and compared with experimental data instead of DDXs. The calculation using the code system reproduces the measured TTNYs for carbon at incident energies up to 50 MeV.
A C-code for the double folding interaction potential for reactions involving deformed target nuclei
NASA Astrophysics Data System (ADS)
Gontchar, I. I.; Chushnyakova, M. V.
2013-01-01
We present a C-code designed to obtain the interaction potential between a spherical projectile nucleus and an axial-symmetrical deformed target nucleus and in particular to find the Coulomb barrier, by using the double folding model (DFM). The program calculates the nucleus-nucleus potential as a function of the distance between the centers of mass of colliding nuclei as well as of the angle between the axis of symmetry of the target nucleus and the beam direction. The most important output parameters are the Coulomb barrier energy and the radius. Since many researchers use a Woods-Saxon profile for the nuclear term of the potential we provide an option in our code for fitting the DFM potential by such a profile near the barrier. Program summaryProgram title: DFMDEF Catalogue identifier: AENI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2245 No. of bytes in distributed program, including test data, etc.: 215442 Distribution format: tar.gz Programming language: C. Computer: PC, Mac. Operating system: Windows XP (with the GCC-compiler version 2), MacOS, Linux. RAM: 100 MB with average parameters set Classification: 17.9. Nature of problem: The code calculates in a semimicroscopic way the bare interaction potential between a spherical projectile nucleus and a deformed but axially symmetric target nucleus as a function of the center of mass distance as well as of the angle between the axis of symmetry of the target nucleus and the beam direction. The height and the position of the Coulomb barrier are found. The calculated potential is approximated by a conventional Woods-Saxon profile near the barrier. Dependence of the barrier parameters upon the characteristics of the effective NN forces (like, e
Enhancements to the SSME transfer function modeling code
NASA Technical Reports Server (NTRS)
Irwin, R. Dennis; Mitchell, Jerrel R.; Bartholomew, David L.; Glenn, Russell D.
1995-01-01
This report details the results of a one year effort by Ohio University to apply the transfer function modeling and analysis tools developed under NASA Grant NAG8-167 (Irwin, 1992), (Bartholomew, 1992) to attempt the generation of Space Shuttle Main Engine High Pressure Turbopump transfer functions from time domain data. In addition, new enhancements to the transfer function modeling codes which enhance the code functionality are presented, along with some ideas for improved modeling methods and future work. Section 2 contains a review of the analytical background used to generate transfer functions with the SSME transfer function modeling software. Section 2.1 presents the 'ratio method' developed for obtaining models of systems that are subject to single unmeasured excitation sources and have two or more measured output signals. Since most of the models developed during the investigation use the Eigensystem Realization Algorithm (ERA) for model generation, Section 2.2 presents an introduction of ERA, and Section 2.3 describes how it can be used to model spectral quantities. Section 2.4 details the Residue Identification Algorithm (RID) including the use of Constrained Least Squares (CLS) and Total Least Squares (TLS). Most of this information can be found in the report (and is repeated for convenience). Section 3 chronicles the effort of applying the SSME transfer function modeling codes to the a51p394.dat and a51p1294.dat time data files to generate transfer functions from the unmeasured input to the 129.4 degree sensor output. Included are transfer function modeling attempts using five methods. The first method is a direct application of the SSME codes to the data files and the second method uses the underlying trends in the spectral density estimates to form transfer function models with less clustering of poles and zeros than the models obtained by the direct method. In the third approach, the time data is low pass filtered prior to the modeling process in an
Using cryptology models for protecting PHP source code
NASA Astrophysics Data System (ADS)
Jevremović, Aleksandar; Ristić, Nenad; Veinović, Mladen
2013-10-01
Protecting PHP scripts from unwanted use, copying and modifications is a big issue today. Existing solutions on source code level are mostly working as obfuscators, they are free, and they are not providing any serious protection. Solutions that encode opcode are more secure, but they are commercial and require closed-source proprietary PHP interpreter's extension. Additionally, encoded opcode is not compatible with future versions of interpreters which imply re-buying encoders from the authors. Finally, if extension source-code is compromised, all scripts encoded with that solution are compromised too. In this paper, we will present a new model for free and open-source PHP script protection solution. Protection level provided by the proposed solution is equal to protection level of commercial solutions. Model is based on conclusions from use of standard cryptology models for analysis of strengths and weaknesses of the existing solutions, when a scripts protection is seen as secure communication channel in the cryptology.
Schultz, Peter Andrew
2011-12-01
The objective of the U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation Waste Integrated Performance and Safety Codes (NEAMS Waste IPSC) is to provide an integrated suite of computational modeling and simulation (M&S) capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic environments of a radioactive-waste storage facility or disposal repository. Achieving the objective of modeling the performance of a disposal scenario requires describing processes involved in waste form degradation and radionuclide release at the subcontinuum scale, beginning with mechanistic descriptions of chemical reactions and chemical kinetics at the atomic scale, and upscaling into effective, validated constitutive models for input to high-fidelity continuum scale codes for coupled multiphysics simulations of release and transport. Verification and validation (V&V) is required throughout the system to establish evidence-based metrics for the level of confidence in M&S codes and capabilities, including at the subcontiunuum scale and the constitutive models they inform or generate. This Report outlines the nature of the V&V challenge at the subcontinuum scale, an approach to incorporate V&V concepts into subcontinuum scale modeling and simulation (M&S), and a plan to incrementally incorporate effective V&V into subcontinuum scale M&S destined for use in the NEAMS Waste IPSC work flow to meet requirements of quantitative confidence in the constitutive models informed by subcontinuum scale phenomena.
Statistical Model Code System to Calculate Particle Spectra from HMS Precompound Nucleus Decay.
Energy Science and Technology Software Center (ESTSC)
2014-11-01
Version 05 The HMS-ALICE/ALICE codes address the question: What happens when photons,nucleons or clusters/heavy ions of a few 100 kV to several 100 MeV interact with nuclei? The ALICE codes (as they have evolved over 50 years) use several nuclear reaction models to answer this question, predicting the energies and angles of particles emitted (n,p,2H,3H,3He,4He,6Li) in the reaction, and the residues, the spallation and fission products. Models used are principally Monte-Carlo formulations of the Hybrid/Geometrymore » Dependent Hybrid precompound, Weisskopf-Ewing evaporation, Bohr Wheeler fission, and recently a Fermi stastics break-up model( for light nuclei). Angular distribution calculation relies on the Chadwick-Oblozinsky linear momentum conservation model. Output gives residual product yields, and single and double differential cross sections for ejectiles in lab and CM frames. An option allows 1-3 particle out exclusive (ENDF format) for all combinations of n,p,alpha channels. Product yields include estimates of isomer yields where isomers exist. Earlier versions included the ability to compute coincident particle emission correlations, and much of this coding is still in place. Recoil product ddcs are computed, but not presently written to output files. Code execution begins with an on-screen interrogation for input, with defaults available for many aspects. A menu of model options is available within the input interrogation screen. The input is saved to hard drive. Subsequent runs may use this file, use the file with line editor changes, or begin again with the on-line interrogation.« less
Statistical Model Code System to Calculate Particle Spectra from HMS Precompound Nucleus Decay.
Blann, Marshall
2014-11-01
Version 05 The HMS-ALICE/ALICE codes address the question: What happens when photons,nucleons or clusters/heavy ions of a few 100 kV to several 100 MeV interact with nuclei? The ALICE codes (as they have evolved over 50 years) use several nuclear reaction models to answer this question, predicting the energies and angles of particles emitted (n,p,2H,3H,3He,4He,6Li) in the reaction, and the residues, the spallation and fission products. Models used are principally Monte-Carlo formulations of the Hybrid/Geometry Dependent Hybrid precompound, Weisskopf-Ewing evaporation, Bohr Wheeler fission, and recently a Fermi stastics break-up model( for light nuclei). Angular distribution calculation relies on the Chadwick-Oblozinsky linear momentum conservation model. Output gives residual product yields, and single and double differential cross sections for ejectiles in lab and CM frames. An option allows 1-3 particle out exclusive (ENDF format) for all combinations of n,p,alpha channels. Product yields include estimates of isomer yields where isomers exist. Earlier versions included the ability to compute coincident particle emission correlations, and much of this coding is still in place. Recoil product ddcs are computed, but not presently written to output files. Code execution begins with an on-screen interrogation for input, with defaults available for many aspects. A menu of model options is available within the input interrogation screen. The input is saved to hard drive. Subsequent runs may use this file, use the file with line editor changes, or begin again with the on-line interrogation.
NASA Astrophysics Data System (ADS)
Salvage, Karen M.; Yeh, Gour-Tsyh
1998-08-01
This paper presents the conceptual and mathematical development of the numerical model titled BIOKEMOD, and verification simulations performed using the model. BIOKEMOD is a general computer model for simulation of geochemical and microbiological reactions in batch aqueous solutions. BIOKEMOD may be coupled with hydrologic transport codes for simulation of chemically and biologically reactive transport. The chemical systems simulated may include any mixture of kinetic and equilibrium reactions. The pH, pe, and ionic strength may be specified or simulated. Chemical processes included are aqueous complexation, adsorption, ion-exchange and precipitation/dissolution. Microbiological reactions address growth of biomass and degradation of chemicals by microbial metabolism of substrates, nutrients, and electron acceptors. Inhibition or facilitation of growth due to the presence of specific chemicals and a lag period for microbial acclimation to new substrates may be simulated if significant in the system of interest. Chemical reactions controlled by equilibrium are solved using the law of mass action relating the thermodynamic equilibrium constant to the activities of the products and reactants. Kinetic chemical reactions are solved using reaction rate equations based on collision theory. Microbiologically mediated reactions for substrate removal and biomass growth are assumed to follow Monod kinetics modified for the potentially limiting effects of substrate, nutrient, and electron acceptor availability. BIOKEMOD solves the ordinary differential and algebraic equations of mixed geochemical and biogeochemical reactions using the Newton-Raphson method with full matrix pivoting. Simulations may be either steady state or transient. Input to the program includes the stoichiometry and parameters describing the relevant chemical and microbiological reactions, initial conditions, and sources/sinks for each chemical species. Output includes the chemical and biomass concentrations
Combustion chamber analysis code
NASA Technical Reports Server (NTRS)
Przekwas, A. J.; Lai, Y. G.; Krishnan, A.; Avva, R. K.; Giridharan, M. G.
1993-01-01
A three-dimensional, time dependent, Favre averaged, finite volume Navier-Stokes code has been developed to model compressible and incompressible flows (with and without chemical reactions) in liquid rocket engines. The code has a non-staggered formulation with generalized body-fitted-coordinates (BFC) capability. Higher order differencing methodologies such as MUSCL and Osher-Chakravarthy schemes are available. Turbulent flows can be modeled using any of the five turbulent models present in the code. A two-phase, two-liquid, Lagrangian spray model has been incorporated into the code. Chemical equilibrium and finite rate reaction models are available to model chemically reacting flows. The discrete ordinate method is used to model effects of thermal radiation. The code has been validated extensively against benchmark experimental data and has been applied to model flows in several propulsion system components of the SSME and the STME.
New Mechanical Model for the Transmutation Fuel Performance Code
Gregory K. Miller
2008-04-01
A new mechanical model has been developed for implementation into the TRU fuel performance code. The new model differs from the existing FRAPCON 3 model, which it is intended to replace, in that it will include structural deformations (elasticity, plasticity, and creep) of the fuel. Also, the plasticity algorithm is based on the “plastic strain–total strain” approach, which should allow for more rapid and assured convergence. The model treats three situations relative to interaction between the fuel and cladding: (1) an open gap between the fuel and cladding, such that there is no contact, (2) contact between the fuel and cladding where the contact pressure is below a threshold value, such that axial slippage occurs at the interface, and (3) contact between the fuel and cladding where the contact pressure is above a threshold value, such that axial slippage is prevented at the interface. The first stage of development of the model included only the fuel. In this stage, results obtained from the model were compared with those obtained from finite element analysis using ABAQUS on a problem involving elastic, plastic, and thermal strains. Results from the two analyses showed essentially exact agreement through both loading and unloading of the fuel. After the cladding and fuel/clad contact were added, the model demonstrated expected behavior through all potential phases of fuel/clad interaction, and convergence was achieved without difficulty in all plastic analysis performed. The code is currently in stand alone form. Prior to implementation into the TRU fuel performance code, creep strains will have to be added to the model. The model will also have to be verified against an ABAQUS analysis that involves contact between the fuel and cladding.
Development of a Model and Computer Code to Describe Solar Grade Silicon Production Processes
NASA Technical Reports Server (NTRS)
Srivastava, R.; Gould, R. K.
1979-01-01
The program aims at developing mathematical models and computer codes based on these models, which allow prediction of the product distribution in chemical reactors for converting gaseous silicon compounds to condensed-phase silicon. The major interest is in collecting silicon as a liquid on the reactor walls and other collection surfaces. Two reactor systems are of major interest, a SiCl4/Na reactor in which Si(l) is collected on the flow tube reactor walls and a reactor in which Si(l) droplets formed by the SiCl4/Na reaction are collected by a jet impingement method. During this quarter the following tasks were accomplished: (1) particle deposition routines were added to the boundary layer code; and (2) Si droplet sizes in SiCl4/Na reactors at temperatures below the dew point of Si are being calculated.
The WARP Code: Modeling High Intensity Ion Beams
Grote, D P; Friedman, A; Vay, J L; Haber, I
2004-12-09
The Warp code, developed for heavy-ion driven inertial fusion energy studies, is used to model high intensity ion (and electron) beams. Significant capability has been incorporated in Warp, allowing nearly all sections of an accelerator to be modeled, beginning with the source. Warp has as its core an explicit, three-dimensional, particle-in-cell model. Alongside this is a rich set of tools for describing the applied fields of the accelerator lattice, and embedded conducting surfaces (which are captured at sub-grid resolution). Also incorporated are models with reduced dimensionality: an axisymmetric model and a transverse ''slice'' model. The code takes advantage of modern programming techniques, including object orientation, parallelism, and scripting (via Python). It is at the forefront in the use of the computational technique of adaptive mesh refinement, which has been particularly successful in the area of diode and injector modeling, both steady-state and time-dependent. In the presentation, some of the major aspects of Warp will be overviewed, especially those that could be useful in modeling ECR sources. Warp has been benchmarked against both theory and experiment. Recent results will be presented showing good agreement of Warp with experimental results from the STS500 injector test stand. Additional information can be found on the web page http://hif.lbl.gov/theory/WARP{_}summary.html.
A generalized kinetic model for heterogeneous gas-solid reactions.
Xu, Zhijie; Sun, Xin; Khaleel, Mohammad A
2012-08-21
We present a generalized kinetic model for gas-solid heterogeneous reactions taking place at the interface between two phases. The model studies the reaction kinetics by taking into account the reactions at the interface, as well as the transport process within the product layer. The standard unreacted shrinking core model relies on the assumption of quasi-static diffusion that results in a steady-state concentration profile of gas reactant in the product layer. By relaxing this assumption and resolving the entire problem, general solutions can be obtained for reaction kinetics, including the reaction front velocity and the conversion (volume fraction of reacted solid). The unreacted shrinking core model is shown to be accurate and in agreement with the generalized model for slow reaction (or fast diffusion), low concentration of gas reactant, and small solid size. Otherwise, a generalized kinetic model should be used. PMID:22920132
A generalized kinetic model for heterogeneous gas-solid reactions
NASA Astrophysics Data System (ADS)
Xu, Zhijie; Sun, Xin; Khaleel, Mohammad A.
2012-08-01
We present a generalized kinetic model for gas-solid heterogeneous reactions taking place at the interface between two phases. The model studies the reaction kinetics by taking into account the reactions at the interface, as well as the transport process within the product layer. The standard unreacted shrinking core model relies on the assumption of quasi-static diffusion that results in a steady-state concentration profile of gas reactant in the product layer. By relaxing this assumption and resolving the entire problem, general solutions can be obtained for reaction kinetics, including the reaction front velocity and the conversion (volume fraction of reacted solid). The unreacted shrinking core model is shown to be accurate and in agreement with the generalized model for slow reaction (or fast diffusion), low concentration of gas reactant, and small solid size. Otherwise, a generalized kinetic model should be used.
A mesoscopic reaction rate model for shock initiation of multi-component PBX explosives.
Liu, Y R; Duan, Z P; Zhang, Z Y; Ou, Z C; Huang, F L
2016-11-01
The primary goal of this research is to develop a three-term mesoscopic reaction rate model that consists of a hot-spot ignition, a low-pressure slow burning and a high-pressure fast reaction terms for shock initiation of multi-component Plastic Bonded Explosives (PBX). Thereinto, based on the DZK hot-spot model for a single-component PBX explosive, the hot-spot ignition term as well as its reaction rate is obtained through a "mixing rule" of the explosive components; new expressions for both the low-pressure slow burning term and the high-pressure fast reaction term are also obtained by establishing the relationships between the reaction rate of the multi-component PBX explosive and that of its explosive components, based on the low-pressure slow burning term and the high-pressure fast reaction term of a mesoscopic reaction rate model. Furthermore, for verification, the new reaction rate model is incorporated into the DYNA2D code to simulate numerically the shock initiation process of the PBXC03 and the PBXC10 multi-component PBX explosives, and the numerical results of the pressure histories at different Lagrange locations in explosive are found to be in good agreements with previous experimental data. PMID:27258213
Galactic Cosmic Ray Event-Based Risk Model (GERM) Code
NASA Technical Reports Server (NTRS)
Cucinotta, Francis A.; Plante, Ianik; Ponomarev, Artem L.; Kim, Myung-Hee Y.
2013-01-01
This software describes the transport and energy deposition of the passage of galactic cosmic rays in astronaut tissues during space travel, or heavy ion beams in patients in cancer therapy. Space radiation risk is a probability distribution, and time-dependent biological events must be accounted for physical description of space radiation transport in tissues and cells. A stochastic model can calculate the probability density directly without unverified assumptions about shape of probability density function. The prior art of transport codes calculates the average flux and dose of particles behind spacecraft and tissue shielding. Because of the signaling times for activation and relaxation in the cell and tissue, transport code must describe temporal and microspatial density of functions to correlate DNA and oxidative damage with non-targeted effects of signals, bystander, etc. These are absolutely ignored or impossible in the prior art. The GERM code provides scientists data interpretation of experiments; modeling of beam line, shielding of target samples, and sample holders; and estimation of basic physical and biological outputs of their experiments. For mono-energetic ion beams, basic physical and biological properties are calculated for a selected ion type, such as kinetic energy, mass, charge number, absorbed dose, or fluence. Evaluated quantities are linear energy transfer (LET), range (R), absorption and fragmentation cross-sections, and the probability of nuclear interactions after 1 or 5 cm of water equivalent material. In addition, a set of biophysical properties is evaluated, such as the Poisson distribution for a specified cellular area, cell survival curves, and DNA damage yields per cell. Also, the GERM code calculates the radiation transport of the beam line for either a fixed number of user-specified depths or at multiple positions along the Bragg curve of the particle in a selected material. The GERM code makes the numerical estimates of basic
Energy Science and Technology Software Center (ESTSC)
1983-03-23
Version 01/02 The code reads multigroup cross sections from a compatible data file and collapses user-selected reaction cross sections to any few-group structure using one of a variety of user neutron flux spectrum options given below: Option Flux description 1 Built-in function including Maxwellian, fission, fusion and slowing-down regions and requiring user-specified parameters and energy-region boundaries. 2 Set of log-log flux-energy interpolation points read from input cross-section data file. 3 Set of log-log flux-energy interpolationmore » points read from user-supplied card input. 4 - 6 Histogram flux values read from user-supplied card input in arbitrary group structure in units of flux-per unit-energy, flux-per-unit lethargy, or integral group flux. LAFPX-E may be used to collapse any set of multigroup reaction cross sections furnished in the required format. However, the code was developed for, and is furnished with, a library of 154-group fission-product cross sections processed from ENDF/B-IV with a typical light water reactor (LWR) flux spectrum and temperature. Four-group radiative capture cross sections produced for LWR calculations are tabulated in the code documentation and are incorporated in the EPRI-CINDER data library, RSIC Code Package CCC-309.« less
Current Capabilities of the Fuel Performance Modeling Code PARFUME
G. K. Miller; D. A. Petti; J. T. Maki; D. L. Knudson
2004-09-01
The success of gas reactors depends upon the safety and quality of the coated particle fuel. A fuel performance modeling code (called PARFUME), which simulates the mechanical and physico-chemical behavior of fuel particles during irradiation, is under development at the Idaho National Engineering and Environmental Laboratory. Among current capabilities in the code are: 1) various options for calculating CO production and fission product gas release, 2) a thermal model that calculates a time-dependent temperature profile through a pebble bed sphere or a prismatic block core, as well as through the layers of each analyzed particle, 3) simulation of multi-dimensional particle behavior associated with cracking in the IPyC layer, partial debonding of the IPyC from the SiC, particle asphericity, kernel migration, and thinning of the SiC caused by interaction of fission products with the SiC, 4) two independent methods for determining particle failure probabilities, 5) a model for calculating release-to-birth (R/B) ratios of gaseous fission products, that accounts for particle failures and uranium contamination in the fuel matrix, and 6) the evaluation of an accident condition, where a particle experiences a sudden change in temperature following a period of normal irradiation. This paper presents an overview of the code.
Film grain noise modeling in advanced video coding
NASA Astrophysics Data System (ADS)
Oh, Byung Tae; Kuo, C.-C. Jay; Sun, Shijun; Lei, Shawmin
2007-01-01
A new technique for film grain noise extraction, modeling and synthesis is proposed and applied to the coding of high definition video in this work. The film grain noise is viewed as a part of artistic presentation by people in the movie industry. On one hand, since the film grain noise can boost the natural appearance of pictures in high definition video, it should be preserved in high-fidelity video processing systems. On the other hand, video coding with film grain noise is expensive. It is desirable to extract film grain noise from the input video as a pre-processing step at the encoder and re-synthesize the film grain noise and add it back to the decoded video as a post-processing step at the decoder. Under this framework, the coding gain of the denoised video is higher while the quality of the final reconstructed video can still be well preserved. Following this idea, we present a method to remove film grain noise from image/video without distorting its original content. Besides, we describe a parametric model containing a small set of parameters to represent the extracted film grain noise. The proposed model generates the film grain noise that is close to the real one in terms of power spectral density and cross-channel spectral correlation. Experimental results are shown to demonstrate the efficiency of the proposed scheme.
Time-dependent recycling modeling with edge plasma transport codes
NASA Astrophysics Data System (ADS)
Pigarov, A.; Krasheninnikov, S.; Rognlien, T.; Taverniers, S.; Hollmann, E.
2013-10-01
First,we discuss extensions to Macroblob approach which allow to simulate more accurately dynamics of ELMs, pedestal and edge transport with UEDGE code. Second,we present UEDGE modeling results for H mode discharge with infrequent ELMs and large pedestal losses on DIII-D. In modeled sequence of ELMs this discharge attains a dynamic equilibrium. Temporal evolution of pedestal plasma profiles, spectral line emission, and surface temperature matching experimental data over ELM cycle is discussed. Analysis of dynamic gas balance highlights important role of material surfaces. We quantified the wall outgassing between ELMs as 3X the NBI fueling and the recycling coefficient as 0.8 for wall pumping via macroblob-wall interactions. Third,we also present results from multiphysics version of UEDGE with built-in, reduced, 1-D wall models and analyze the role of various PMI processes. Progress in framework-coupled UEDGE/WALLPSI code is discussed. Finally, implicit coupling schemes are important feature of multiphysics codes and we report on the results of parametric analysis of convergence and performance for Picard and Newton iterations in a system of coupled deterministic-stochastic ODE and proposed modifications enhancing convergence.
Polymerization as a Model Chain Reaction
ERIC Educational Resources Information Center
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)
Toward a Probabilistic Automata Model of Some Aspects of Code-Switching.
ERIC Educational Resources Information Center
Dearholt, D. W.; Valdes-Fallis, G.
1978-01-01
The purpose of the model is to select either Spanish or English as the language to be used; its goals at this stage of development include modeling code-switching for lexical need, apparently random code-switching, dependency of code-switching upon sociolinguistic context, and code-switching within syntactic constraints. (EJS)
Temporal perceptual coding using a visual acuity model
NASA Astrophysics Data System (ADS)
Adzic, Velibor; Cohen, Robert A.; Vetro, Anthony
2014-02-01
This paper describes research and results in which a visual acuity (VA) model of the human visual system (HVS) is used to reduce the bitrate of coded video sequences, by eliminating the need to signal transform coefficients when their corresponding frequencies will not be detected by the HVS. The VA model is integrated into the state of the art HEVC HM codec. Compared to the unmodified codec, up to 45% bitrate savings are achieved while maintaining the same subjective quality of the video sequences. Encoding times are reduced as well.
Systematic effects in CALOR simulation code to model experimental configurations
Job, P.K.; Proudfoot, J. ); Handler, T. . Dept. of Physics and Astronomy); Gabriel, T.A. )
1991-03-27
CALOR89 code system is being used to simulate test beam results and the design parameters of several calorimeter configurations. It has been bench-marked against the ZEUS, D{theta} and HELIOS data. This study identifies the systematic effects in CALOR simulation to model the experimental configurations. Five major systematic effects are identified. These are the choice of high energy nuclear collision model, material composition, scintillator saturation, shower integration time, and the shower containment. Quantitative estimates of these systematic effects are presented. 23 refs., 6 figs., 7 tabs.
NASA Technical Reports Server (NTRS)
Thompson, Richard A.; Lee, Kam-Pui; Gupta, Roop N.
1990-01-01
The computer codes developed provide data to 30000 K for the thermodynamic and transport properties of individual species and reaction rates for the prominent reactions occurring in an 11-species nonequilibrium air model. These properties and the reaction-rate data are computed through the use of curve-fit relations which are functions of temperature (and number density for the equilibrium constant). The curve fits were made using the most accurate data believed available. A detailed review and discussion of the sources and accuracy of the curve-fitted data used herein are given in NASA RP 1232.
Reaction chain modeling of denitrification reactions during a push-pull test
NASA Astrophysics Data System (ADS)
Boisson, A.; de Anna, P.; Bour, O.; Le Borgne, T.; Labasque, T.; Aquilina, L.
2013-05-01
Field quantitative estimation of reaction kinetics is required to enhance our understanding of biogeochemical reactions in aquifers. We extended the analytical solution developed by Haggerty et al. (1998) to model an entire 1st order reaction chain and estimate the kinetic parameters for each reaction step of the denitrification process. We then assessed the ability of this reaction chain to model biogeochemical reactions by comparing it with experimental results from a push-pull test in a fractured crystalline aquifer (Ploemeur, French Brittany). Nitrates were used as the reactive tracer, since denitrification involves the sequential reduction of nitrates to nitrogen gas through a chain reaction (NO3- → NO2- → NO → N2O → N2) under anaerobic conditions. The kinetics of nitrate consumption and by-product formation (NO2-, N2O) during autotrophic denitrification were quantified by using a reactive tracer (NO3-) and a non-reactive tracer (Br-). The formation of reaction by-products (NO2-, N2O, N2) has not been previously considered using a reaction chain approach. Comparison of Br- and NO3- breakthrough curves showed that 10% of the injected NO3- molar mass was transformed during the 12 h experiment (2% into NO2-, 1% into N2O and the rest into N2 and NO). Similar results, but with slower kinetics, were obtained from laboratory experiments in reactors. The good agreement between the model and the field data shows that the complete denitrification process can be efficiently modeled as a sequence of first order reactions. The 1st order kinetics coefficients obtained through modeling were as follows: k1 = 0.023 h- 1, k2 = 0.59 h- 1, k3 = 16 h- 1, and k4 = 5.5 h- 1. A next step will be to assess the variability of field reactivity using the methodology developed for modeling push-pull tracer tests.
Reaction chain modeling of denitrification reactions during a push-pull test.
Boisson, A; de Anna, P; Bour, O; Le Borgne, T; Labasque, T; Aquilina, L
2013-05-01
Field quantitative estimation of reaction kinetics is required to enhance our understanding of biogeochemical reactions in aquifers. We extended the analytical solution developed by Haggerty et al. (1998) to model an entire 1st order reaction chain and estimate the kinetic parameters for each reaction step of the denitrification process. We then assessed the ability of this reaction chain to model biogeochemical reactions by comparing it with experimental results from a push-pull test in a fractured crystalline aquifer (Ploemeur, French Brittany). Nitrates were used as the reactive tracer, since denitrification involves the sequential reduction of nitrates to nitrogen gas through a chain reaction (NO3(-)→NO2(-)→NO→N2O→N2) under anaerobic conditions. The kinetics of nitrate consumption and by-product formation (NO2(-), N2O) during autotrophic denitrification were quantified by using a reactive tracer (NO3(-)) and a non-reactive tracer (Br(-)). The formation of reaction by-products (NO2(-), N2O, N2) has not been previously considered using a reaction chain approach. Comparison of Br(-) and NO3(-) breakthrough curves showed that 10% of the injected NO3(-) molar mass was transformed during the 12 h experiment (2% into NO2(-), 1% into N2O and the rest into N2 and NO). Similar results, but with slower kinetics, were obtained from laboratory experiments in reactors. The good agreement between the model and the field data shows that the complete denitrification process can be efficiently modeled as a sequence of first order reactions. The 1st order kinetics coefficients obtained through modeling were as follows: k1=0.023 h(-1), k2=0.59 h(-1), k3=16 h(-1), and k4=5.5 h(-1). A next step will be to assess the variability of field reactivity using the methodology developed for modeling push-pull tracer tests. PMID:23500936
Multiphoton dissociation and thermal unimolecular reactions induced by infrared lasers. [REAMPA code
Dai, H.L.
1981-04-01
Multiphoton dissociation (MPD) of ethyl chloride was studied using a tunable 3.3 ..mu..m laser to excite CH stretches. The absorbed energy increases almost linearly with fluence, while for 10 ..mu..m excitation there is substantial saturation. Much higher dissociation yields were observed for 3.3 ..mu..m excitation than for 10 ..mu..m excitation, reflecting bottlenecking in the discrete region of 10 ..mu..m excitation. The resonant nature of the excitation allows the rate equations description for transitions in the quasicontinuum and continuum to be extended to the discrete levels. Absorption cross sections are estimated from ordinary ir spectra. A set of cross sections which is constant or slowly decreasing with increasing vibrational excitation gives good fits to both absorption and dissociation yield data. The rate equations model was also used to quantitatively calculate the pressure dependence of the MPD yield of SF/sub 6/ caused by vibrational self-quenching. Between 1000-3000 cm/sup -1/ of energy is removed from SF/sub 6/ excited to approx. > 60 kcal/mole by collision with a cold SF/sub 6/ molecule at gas kinetic rate. Calculation showed the fluence dependence of dissociation varies strongly with the gas pressure. Infrared multiphoton excitation was applied to study thermal unimolecular reactions. With SiF/sub 4/ as absorbing gas for the CO/sub 2/ laser pulse, transient high temperature pulses were generated in a gas mixture. IR fluorescence from the medium reflected the decay of the temperature. The activation energy and the preexponential factor of the reactant dissociation were obtained from a phenomenological model calculation. Results are presented in detail. (WHK)
MMA, A Computer Code for Multi-Model Analysis
Eileen P. Poeter and Mary C. Hill
2007-08-20
This report documents the Multi-Model Analysis (MMA) computer code. MMA can be used to evaluate results from alternative models of a single system using the same set of observations for all models. As long as the observations, the observation weighting, and system being represented are the same, the models can differ in nearly any way imaginable. For example, they may include different processes, different simulation software, different temporal definitions (for example, steady-state and transient models could be considered), and so on. The multiple models need to be calibrated by nonlinear regression. Calibration of the individual models needs to be completed before application of MMA. MMA can be used to rank models and calculate posterior model probabilities. These can be used to (1) determine the relative importance of the characteristics embodied in the alternative models, (2) calculate model-averaged parameter estimates and predictions, and (3) quantify the uncertainty of parameter estimates and predictions in a way that integrates the variations represented by the alternative models. There is a lack of consensus on what model analysis methods are best, so MMA provides four default methods. Two are based on Kullback-Leibler information, and use the AIC (Akaike Information Criterion) or AICc (second-order-bias-corrected AIC) model discrimination criteria. The other two default methods are the BIC (Bayesian Information Criterion) and the KIC (Kashyap Information Criterion) model discrimination criteria. Use of the KIC criterion is equivalent to using the maximum-likelihood Bayesian model averaging (MLBMA) method. AIC, AICc, and BIC can be derived from Frequentist or Bayesian arguments. The default methods based on Kullback-Leibler information have a number of theoretical advantages, including that they tend to favor more complicated models as more data become available than do the other methods, which makes sense in many situations.
PICA95: An intranuclear-cascade code for 25-MeV to 3.5-GeV photon-induced nuclear reactions
Fu, C.Y.; Gabriel, T.A.; Lillie, R.A.
1997-05-01
PICA95, an intranuclear-cascade code for calculating photon-induced nuclear reactions for incident photon energies up to 3.5 GeV, is an extension of the original PICA code package that works for incident photon energies up to 400 MeV. The original code includes the quasi-deuteron breakup and single-pion production channels. The extension to an incident photon energy of 3.5 GeV requires the addition of multiple-pion production channels capable of emitting up to five pions. Relativistic phase-space relations are used to conserve energy and momentum in multi-body breakups. Fermi motion of the struck nucleon is included in the phase-space calculations as well as secondary nuclear collisions of the produced particles. Calculated doubly differential cross sections for the productions of protons, neutrons, {pi}{sup +}, {pi}{sup 0}, and {pi}{sup {minus}} for incident photon energies of 500 MeV, 1 GeV, and 2 GeV are compared with predictions by other codes. Due to the sparsity of experimental data, more experiments are needed in order to refine the gamma nuclear collision model.
Review of the ALOHA code pool evaporation model
Kalinich, D.A.
1995-11-01
The ALOHA computer code determines the evaporative mass transfer rate from a liquid pool by solving the conservation of mass and energy equations associated with the pool. As part of the solution of the conservation of energy equation, the heat flux from the ground to the pool is calculated. The model used in the ALOHA code is based on the solution of the temperature profile for a one-dimensional semi-infinite slab. This model is only valid for cases in which the boundary condition (pool temperature) is held constant. Thus, when the pool material temperature is not constant, the ALOHA ground-to-pool heat flux calculation may result in a non-conservative evaporation rate. The analytical solution for the temperature profile of a one-dimensional semi-infinite slab with a time-dependent boundary condition requires a priori knowledge of the boundary condition. Lacking such knowledge, a time-dependent finite-difference solution for the ground temperature profile was developed. The temperature gradient, and thus the ground-to-pool heat flux, at the ground-pool interface is determined from the results of the finite-difference solution. The evaporation rates over the conditions sampled using the ALOHA ground-to-pool heat flux model were up to 15% lower than those generated when the finite-difference model to calculate ground-to-pool heat flux. Overall ALOHA code estimates may compensate by judicious selection of input parameters and assumptions. Application to safety analyses thus must be performed cautiously to ensure that estimated chemical source term and its attendant downwind concentrations are bounding.
A model code for the radiative theta pinch
Lee, S.; Saw, S. H.; Lee, P. C. K.; Akel, M.; Damideh, V.; Khattak, N. A. D.; Mongkolnavin, R.; Paosawatyanyong, B.
2014-07-15
A model for the theta pinch is presented with three modelled phases of radial inward shock phase, reflected shock phase, and a final pinch phase. The governing equations for the phases are derived incorporating thermodynamics and radiation and radiation-coupled dynamics in the pinch phase. A code is written incorporating correction for the effects of transit delay of small disturbing speeds and the effects of plasma self-absorption on the radiation. Two model parameters are incorporated into the model, the coupling coefficient f between the primary loop current and the induced plasma current and the mass swept up factor f{sub m}. These values are taken from experiments carried out in the Chulalongkorn theta pinch.
Improved Flow Modeling in Transient Reactor Safety Analysis Computer Codes
Holowach, M.J.; Hochreiter, L.E.; Cheung, F.B.
2002-07-01
A method of accounting for fluid-to-fluid shear in between calculational cells over a wide range of flow conditions envisioned in reactor safety studies has been developed such that it may be easily implemented into a computer code such as COBRA-TF for more detailed subchannel analysis. At a given nodal height in the calculational model, equivalent hydraulic diameters are determined for each specific calculational cell using either laminar or turbulent velocity profiles. The velocity profile may be determined from a separate CFD (Computational Fluid Dynamics) analysis, experimental data, or existing semi-empirical relationships. The equivalent hydraulic diameter is then applied to the wall drag force calculation so as to determine the appropriate equivalent fluid-to-fluid shear caused by the wall for each cell based on the input velocity profile. This means of assigning the shear to a specific cell is independent of the actual wetted perimeter and flow area for the calculational cell. The use of this equivalent hydraulic diameter for each cell within a calculational subchannel results in a representative velocity profile which can further increase the accuracy and detail of heat transfer and fluid flow modeling within the subchannel when utilizing a thermal hydraulics systems analysis computer code such as COBRA-TF. Utilizing COBRA-TF with the flow modeling enhancement results in increased accuracy for a coarse-mesh model without the significantly greater computational and time requirements of a full-scale 3D (three-dimensional) transient CFD calculation. (authors)
Physics models in the toroidal transport code PROCTR
Howe, H.C.
1990-08-01
The physics models that are contained in the toroidal transport code PROCTR are described in detail. Time- and space-dependent models are included for the plasma hydrogenic-ion, helium, and impurity densities, the electron and ion temperatures, the toroidal rotation velocity, and the toroidal current profile. Time- and depth-dependent models for the trapped and mobile hydrogenic particle concentrations in the wall and a time-dependent point model for the number of particles in the limiter are also included. Time-dependent models for neutral particle transport, neutral beam deposition and thermalization, fusion heating, impurity radiation, pellet injection, and the radial electric potential are included and recalculated periodically as the time-dependent models evolve. The plasma solution is obtained either in simple flux coordinates, where the radial shift of each elliptical, toroidal flux surface is included to maintain an approximate pressure equilibrium, or in general three-dimensional torsatron coordinates represented by series of helical harmonics. The detailed coupling of the plasma, scrape-off layer, limiter, and wall models through the neutral transport model makes PROCTR especially suited for modeling of recycling and particle control in toroidal plasmas. The model may also be used in a steady-state profile analysis mode for studying energy and particle balances starting with measured plasma profiles.
MMA, A Computer Code for Multi-Model Analysis
Poeter, Eileen P.; Hill, Mary C.
2007-01-01
This report documents the Multi-Model Analysis (MMA) computer code. MMA can be used to evaluate results from alternative models of a single system using the same set of observations for all models. As long as the observations, the observation weighting, and system being represented are the same, the models can differ in nearly any way imaginable. For example, they may include different processes, different simulation software, different temporal definitions (for example, steady-state and transient models could be considered), and so on. The multiple models need to be calibrated by nonlinear regression. Calibration of the individual models needs to be completed before application of MMA. MMA can be used to rank models and calculate posterior model probabilities. These can be used to (1) determine the relative importance of the characteristics embodied in the alternative models, (2) calculate model-averaged parameter estimates and predictions, and (3) quantify the uncertainty of parameter estimates and predictions in a way that integrates the variations represented by the alternative models. There is a lack of consensus on what model analysis methods are best, so MMA provides four default methods. Two are based on Kullback-Leibler information, and use the AIC (Akaike Information Criterion) or AICc (second-order-bias-corrected AIC) model discrimination criteria. The other two default methods are the BIC (Bayesian Information Criterion) and the KIC (Kashyap Information Criterion) model discrimination criteria. Use of the KIC criterion is equivalent to using the maximum-likelihood Bayesian model averaging (MLBMA) method. AIC, AICc, and BIC can be derived from Frequentist or Bayesian arguments. The default methods based on Kullback-Leibler information have a number of theoretical advantages, including that they tend to favor more complicated models as more data become available than do the other methods, which makes sense in many situations. Many applications of MMA will
Crucial steps to life: From chemical reactions to code using agents.
Witzany, Guenther
2016-02-01
The concepts of the origin of the genetic code and the definitions of life changed dramatically after the RNA world hypothesis. Main narratives in molecular biology and genetics such as the "central dogma," "one gene one protein" and "non-coding DNA is junk" were falsified meanwhile. RNA moved from the transition intermediate molecule into centre stage. Additionally the abundance of empirical data concerning non-random genetic change operators such as the variety of mobile genetic elements, persistent viruses and defectives do not fit with the dominant narrative of error replication events (mutations) as being the main driving forces creating genetic novelty and diversity. The reductionistic and mechanistic views on physico-chemical properties of the genetic code are no longer convincing as appropriate descriptions of the abundance of non-random genetic content operators which are active in natural genetic engineering and natural genome editing. PMID:26723230
The Overlap Model: A Model of Letter Position Coding
ERIC Educational Resources Information Center
Gomez, Pablo; Ratcliff, Roger; Perea, Manuel
2008-01-01
Recent research has shown that letter identity and letter position are not integral perceptual dimensions (e.g., jugde primes judge in word-recognition experiments). Most comprehensive computational models of visual word recognition (e.g., the interactive activation model, J. L. McClelland & D. E. Rumelhart, 1981, and its successors) assume that…
Data Evaluation Acquired Talys 1.0 Code to Produce 111In from Various Accelerator-Based Reactions
NASA Astrophysics Data System (ADS)
Alipoor, Zahra; Gholamzadeh, Zohreh; Sadeghi, Mahdi; Seyyedi, Solaleh; Aref, Morteza
The Indium-111 physical-decay parameters as a β-emitter radionuclide show some potential for radiodiagnostic and radiotherapeutic purposes. Medical investigators have shown that 111In is an important radionuclide for locating and imaging certain tumors, visualization of the lymphatic system and thousands of labeling reactions have been suggested. The TALYS 1.0 code was used here to calculate excitation functions of 112/114-118Sn+p, 110Cd+3He, 109Ag+3He, 111-114Cd+p, 110/111Cd+d, 109Ag+α to produce 111In using low and medium energy accelerators. Calculations were performed up to 200 MeV. Appropriate target thicknesses have been assumed based on energy loss calculations with the SRIM code. Theoretical integral yields for all the latter reactions were calculated. The TALYS 1.0 code predicts that the production of a few curies of 111In is feasible using a target of isotopically highly enriched 112Cd and a proton energy between 12 and 25 MeV with a production rate as 248.97 MBq·μA-1 · h-1. Minimum impurities shall be produced during the proton irradiation of an enriched 111Cd target yielding a production rate for 111In of 67.52 MBq· μA-1 · h-1.
Modeling Relativistic Jets Using the Athena Hydrodynamics Code
NASA Astrophysics Data System (ADS)
Pauls, David; Pollack, Maxwell; Wiita, Paul
2014-11-01
We used the Athena hydrodynamics code (Beckwith & Stone 2011) to model early-stage two-dimensional relativistic jets as approximations to the growth of radio-loud active galactic nuclei. We analyzed variability of the radio emission by calculating fluxes from a vertical strip of zones behind a standing shock, as discussed in the accompanying poster. We found the advance speed of the jet bow shock for various input jet velocities and jet-to-ambient density ratios. Faster jets and higher jet densities produce faster shock advances. We investigated the effects of parameters such as the Courant-Friedrichs-Lewy number, the input jet velocity, and the density ratio on the stability of the simulated jet, finding that numerical instabilities grow rapidly when the CFL number is above 0.1. We found that greater jet input velocities and higher density ratios lengthen the time the jet remains stable. We also examined the effects of the boundary conditions, the CFL number, the input jet velocity, the grid resolution, and the density ratio on the premature termination of Athena code. We found that a grid of 1200 by 1000 zones allows the code to run with minimal errors, while still maintaining an adequate resolution. This work is supported by the Mentored Undergraduate Summer Experience program at TCNJ.
The Overlap Model: A Model of Letter Position Coding
Ratcliff, Roger; Perea, Manuel
2008-01-01
Recent research has shown that letter identity and letter position are not integral perceptual dimensions (e.g., jugde primes judge in word-recognition experiments). Most comprehensive computational models of visual word recognition (e.g., the interactive activation model, J. L. McClelland & D. E. Rumelhart, 1981, and its successors) assume that the position of each letter within a word is perfectly encoded. Thus, these models are unable to explain the presence of effects of letter transposition (trial-trail), letter migration (beard-bread), repeated letters (moose-mouse), or subset/superset effects (faulty-faculty). The authors extend R. Ratcliff's (1981) theory of order relations for encoding of letter positions and show that the model can successfully deal with these effects. The basic assumption is that letters in the visual stimulus have distributions over positions so that the representation of one letter will extend into adjacent letter positions. To test the model, the authors conducted a series of forced-choice perceptual identification experiments. The overlap model produced very good fits to the empirical data, and even a simplified 2-parameter model was capable of producing fits for 104 observed data points with a correlation coefficient of .91. PMID:18729592
Stimulus Coding and Synchrony in Stochastic Neuron Models
NASA Astrophysics Data System (ADS)
Cieniak, Jakub
A stochastic leaky integrate-and-fire neuron model was implemented in this study to simulate the spiking activity of the electrosensory "P-unit" receptor neurons of the weakly electric fish Apteronotus leptorhynchus. In the context of sensory coding, these cells have been previously shown to respond in experiment to natural random narrowband signals with either a linear or nonlinear coding scheme, depending on the intrinsic firing rate of the cell in the absence of external stimulation. It was hypothesised in this study that this duality is due to the relation of the stimulus to the neuron's excitation threshold. This hypothesis was validated with the model by lowering the threshold of the neuron or increasing its intrinsic noise, or randomness, either of which made the relation between firing rate and input strength more linear. Furthermore, synchronous P-unit firing to a common input also plays a role in decoding the stimulus at deeper levels of the neural pathways. Synchronisation and desynchronisation between multiple model responses for different types of natural communication signals were shown to agree with experimental observations. A novel result of resonance-induced synchrony enhancement of P-units to certain communication frequencies was also found.
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. PMID:27010338
Modelling couplings between reaction, fluid flow and deformation: Kinetics
NASA Astrophysics Data System (ADS)
Malvoisin, Benjamin; Podladchikov, Yury Y.; Connolly, James A. D.
2016-04-01
Mineral assemblages out of equilibrium are commonly found in metamorphic rocks testifying of the critical role of kinetics for metamorphic reactions. As experimentally determined reaction rates in fluid-saturated systems generally indicate complete reaction in less than several years, i.e. several orders of magnitude faster than field-based estimates, metamorphic reaction kinetics are generally thought to be controlled by transport rather than by processes at the mineral surface. However, some geological processes like earthquakes or slow-slip events have shorter characteristic timescales, and transport processes can be intimately related to mineral surface processes. Therefore, it is important to take into account the kinetics of mineral surface processes for modelling fluid/rock interactions. Here, a model coupling reaction, fluid flow and deformation was improved by introducing a delay in the achievement of equilibrium. The classical formalism for dissolution/precipitation reactions was used to consider the influence of the distance from equilibrium and of temperature on the reaction rate, and a dependence on porosity was introduced to model evolution of reacting surface area during reaction. The fitting of experimental data for three reactions typically occurring in metamorphic systems (serpentine dehydration, muscovite dehydration and calcite decarbonation) indicates a systematic faster kinetics close from equilibrium on the dehydration side than on the hydration side. This effect is amplified through the porosity term in the reaction rate since porosity is formed during dehydration. Numerical modelling indicates that this difference in reaction rate close from equilibrium plays a key role in microtextures formation. The developed model can be used in a wide variety of geological systems where couplings between reaction, deformation and fluid flow have to be considered.
Development of reaction models for ground-water systems
Plummer, L.N.; Parkhurst, D.L.; Thorstenson, D.C.
1983-01-01
Methods are described for developing geochemical reaction models from the observed chemical compositions of ground water along a hydrologic flow path. The roles of thermodynamic speciation programs, mass balance calculations, and reaction-path simulations in developing and testing reaction models are contrasted. Electron transfer is included in the mass balance equations to properly account for redox reactions in ground water. The mass balance calculations determine net mass transfer models which must be checked against the thermodynamic calculations of speciation and reaction-path programs. Although reaction-path simulations of ground-water chemistry are thermodynamically valid, they must be checked against the net mass transfer defined by the mass balance calculations. An example is given testing multiple reaction hypotheses along a flow path in the Floridan aquifer where several reaction models are eliminated. Use of carbon and sulfur isotopic data with mass balance calculations indicates a net reaction of incongruent dissolution of dolomite (dolomite dissolution with calcite precipitation) driven irreversibly by gypsum dissolution, accompanied by minor sulfate reduction, ferric hydroxide dissolution, and pyrite precipitation in central Florida. Along the flow path, the aquifer appears to be open to CO2 initially, and open to organic carbon at more distant points down gradient. ?? 1983.
Modeling Second-Order Chemical Reactions using Cellular Automata
NASA Astrophysics Data System (ADS)
Hunter, N. E.; Barton, C. C.; Seybold, P. G.; Rizki, M. M.
2012-12-01
Cellular automata (CA) are discrete, agent-based, dynamic, iterated, mathematical computational models used to describe complex physical, biological, and chemical systems. Unlike the more computationally demanding molecular dynamics and Monte Carlo approaches, which use "force fields" to model molecular interactions, CA models employ a set of local rules. The traditional approach for modeling chemical reactions is to solve a set of simultaneous differential rate equations to give deterministic outcomes. CA models yield statistical outcomes for a finite number of ingredients. The deterministic solutions appear as limiting cases for conditions such as a large number of ingredients or a finite number of ingredients and many trials. Here we present a 2-dimensional, probabilistic CA model of a second-order gas phase reaction A + B → C, using a MATLAB basis. Beginning with a random distribution of ingredients A and B, formation of C emerges as the system evolves. The reaction rate can be varied based on the probability of favorable collisions of the reagents A and B. The model permits visualization of the conversion of reagents to products, and allows one to plot concentration vs. time for A, B and C. We test hypothetical reaction conditions such as: limiting reagents, the effects of reaction probabilities, and reagent concentrations on the reaction kinetics. The deterministic solutions of the reactions emerge as statistical averages in the limit of the large number of cells in the array. Modeling results for dynamic processes in the atmosphere will be presented.
7 CFR Exhibit E to Subpart A of... - Voluntary National Model Building Codes
Code of Federal Regulations, 2012 CFR
2012-01-01
... 7 Agriculture 12 2012-01-01 2012-01-01 false Voluntary National Model Building Codes E Exhibit E... National Model Building Codes The following documents address the health and safety aspects of buildings and related structures and are voluntary national model building codes as defined in § 1924.4(h)(2)...
7 CFR Exhibit E to Subpart A of... - Voluntary National Model Building Codes
Code of Federal Regulations, 2013 CFR
2013-01-01
... 7 Agriculture 12 2013-01-01 2013-01-01 false Voluntary National Model Building Codes E Exhibit E... National Model Building Codes The following documents address the health and safety aspects of buildings and related structures and are voluntary national model building codes as defined in § 1924.4(h)(2)...
7 CFR Exhibit E to Subpart A of... - Voluntary National Model Building Codes
Code of Federal Regulations, 2014 CFR
2014-01-01
... 7 Agriculture 12 2014-01-01 2013-01-01 true Voluntary National Model Building Codes E Exhibit E to... Model Building Codes The following documents address the health and safety aspects of buildings and related structures and are voluntary national model building codes as defined in § 1924.4(h)(2) of...
7 CFR Exhibit E to Subpart A of... - Voluntary National Model Building Codes
Code of Federal Regulations, 2011 CFR
2011-01-01
... 7 Agriculture 12 2011-01-01 2011-01-01 false Voluntary National Model Building Codes E Exhibit E... National Model Building Codes The following documents address the health and safety aspects of buildings and related structures and are voluntary national model building codes as defined in § 1924.4(h)(2)...
Sodium spray and jet fire model development within the CONTAIN-LMR code
Scholtyssek, W.; Murata, K.K.
1993-12-31
An assessment was made of the sodium spray fire model implemented in the CONTAIN code. The original droplet burn model, which was based on the NACOM code, was improved in several aspects, especially concerning evaluation of the droplet burning rate, reaction chemistry and heat balance, spray geometry and droplet motion, and consistency with CONTAIN standards of gas property evaluation. An additional droplet burning model based on a proposal by Krolikowski was made available to include the effect of the chemical equilibrium conditions at the flame temperature. The models were validated against single-droplet burn experiments as well as spray and jet fire experiments. Reasonable agreement was found between the two burn models and experimental data. When the gas temperature in the burning compartment reaches high values, the Krolikowski model seems to be preferable. Critical parameters for spray fire evaluation were found to be the spray characterization, especially the droplet size, which largely determines the burning efficiency, and heat transfer conditions at the interface between the atmosphere and structures, which controls the thermal hydraulic behavior in the burn compartment.
A Simple Model of Optimal Population Coding for Sensory Systems
Doi, Eizaburo; Lewicki, Michael S.
2014-01-01
A fundamental task of a sensory system is to infer information about the environment. It has long been suggested that an important goal of the first stage of this process is to encode the raw sensory signal efficiently by reducing its redundancy in the neural representation. Some redundancy, however, would be expected because it can provide robustness to noise inherent in the system. Encoding the raw sensory signal itself is also problematic, because it contains distortion and noise. The optimal solution would be constrained further by limited biological resources. Here, we analyze a simple theoretical model that incorporates these key aspects of sensory coding, and apply it to conditions in the retina. The model specifies the optimal way to incorporate redundancy in a population of noisy neurons, while also optimally compensating for sensory distortion and noise. Importantly, it allows an arbitrary input-to-output cell ratio between sensory units (photoreceptors) and encoding units (retinal ganglion cells), providing predictions of retinal codes at different eccentricities. Compared to earlier models based on redundancy reduction, the proposed model conveys more information about the original signal. Interestingly, redundancy reduction can be near-optimal when the number of encoding units is limited, such as in the peripheral retina. We show that there exist multiple, equally-optimal solutions whose receptive field structure and organization vary significantly. Among these, the one which maximizes the spatial locality of the computation, but not the sparsity of either synaptic weights or neural responses, is consistent with known basic properties of retinal receptive fields. The model further predicts that receptive field structure changes less with light adaptation at higher input-to-output cell ratios, such as in the periphery. PMID:25121492
Kinetic models of gene expression including non-coding RNAs
NASA Astrophysics Data System (ADS)
Zhdanov, Vladimir P.
2011-03-01
In cells, genes are transcribed into mRNAs, and the latter are translated into proteins. Due to the feedbacks between these processes, the kinetics of gene expression may be complex even in the simplest genetic networks. The corresponding models have already been reviewed in the literature. A new avenue in this field is related to the recognition that the conventional scenario of gene expression is fully applicable only to prokaryotes whose genomes consist of tightly packed protein-coding sequences. In eukaryotic cells, in contrast, such sequences are relatively rare, and the rest of the genome includes numerous transcript units representing non-coding RNAs (ncRNAs). During the past decade, it has become clear that such RNAs play a crucial role in gene expression and accordingly influence a multitude of cellular processes both in the normal state and during diseases. The numerous biological functions of ncRNAs are based primarily on their abilities to silence genes via pairing with a target mRNA and subsequently preventing its translation or facilitating degradation of the mRNA-ncRNA complex. Many other abilities of ncRNAs have been discovered as well. Our review is focused on the available kinetic models describing the mRNA, ncRNA and protein interplay. In particular, we systematically present the simplest models without kinetic feedbacks, models containing feedbacks and predicting bistability and oscillations in simple genetic networks, and models describing the effect of ncRNAs on complex genetic networks. Mathematically, the presentation is based primarily on temporal mean-field kinetic equations. The stochastic and spatio-temporal effects are also briefly discussed.
Physicochemical analog for modeling superimposed and coded memories
NASA Astrophysics Data System (ADS)
Ensanian, Minas
1992-07-01
The mammalian brain is distinguished by a life-time of memories being stored within the same general region of physicochemical space, and having two extraordinary features. First, memories to varying degrees are superimposed, as well as coded. Second, instantaneous recall of past events can often be affected by relatively simple, and seemingly unrelated sensory clues. For the purposes of attempting to mathematically model such complex behavior, and for gaining additional insights, it would be highly advantageous to be able to simulate or mimic similar behavior in a nonbiological entity where some analogical parameters of interest can reasonably be controlled. It has recently been discovered that in nonlinear accumulative metal fatigue memories (related to mechanical deformation) can be superimposed and coded in the crystal lattice, and that memory, that is, the total number of stress cycles can be recalled (determined) by scanning not the surfaces but the `edges' of the objects. The new scanning technique known as electrotopography (ETG) now makes the state space modeling of metallic networks possible. The author provides an overview of the new field and outlines the areas that are of immediate interest to the science of artificial neural networks.
Barths, H.; Felsch, C.; Peters, N.
2008-11-15
The objective of this work is the development of a consistent mixing model for the two-way-coupling of a CFD code and a multi-zone code based on multiple zero-dimensional reactors. The two-way-coupling allows for a computationally efficient modeling of HCCI combustion. The physical domain in the CFD code is subdivided into multiple zones based on three phase variables (fuel mixture fraction, dilution, and total enthalpy). Those phase variables are sufficient for the description of the thermodynamic state of each zone, assuming that each zone is at the same pressure. Each zone in the CFD code is represented by a corresponding zone in the zero-dimensional code. The zero-dimensional code solves the chemistry for each zone, and the heat release is fed back into the CFD code. The difficulty in facing this kind of methodology is to keep the thermodynamic state of each zone consistent between the CFD code and the zero-dimensional code after the initialization of the zones in the multi-zone code has taken place. The thermodynamic state of each zone (and thereby the phase variables) will change in time due to mixing and source terms (e.g., vaporization of fuel, wall heat transfer). The focus of this work lies on a consistent description of the mixing between the zones in phase space in the zero-dimensional code, based on the solution of the CFD code. Two mixing models with different degrees of accuracy, complexity, and numerical effort are described. The most elaborate mixing model (and an appropriate treatment of the source terms) keeps the thermodynamic state of the zones in the CFD code and the zero-dimensional code identical. The models are applied to a test case of HCCI combustion in an engine. (author)
Barths, H.; Felsch, C.; Peters, N.
2009-01-15
The objective of this work is the development of a consistent mixing model for the two-way-coupling of a CFD code and a multi-zone code based on multiple zero-dimensional reactors. The two-way-coupling allows for a computationally efficient modeling of HCCI combustion. The physical domain in the CFD code is subdivided into multiple zones based on three phase variables (fuel mixture fraction, dilution, and total enthalpy). Those phase variables are sufficient for the description of the thermodynamic state of each zone, assuming that each zone is at the same pressure. Each zone in the CFD code is represented by a corresponding zone in the zero-dimensional code. The zero-dimensional code solves the chemistry for each zone, and the heat release is fed back into the CFD code. The difficulty in facing this kind of methodology is to keep the thermodynamic state of each zone consistent between the CFD code and the zero-dimensional code after the initialization of the zones in the multi-zone code has taken place. The thermodynamic state of each zone (and thereby the phase variables) will change in time due to mixing and source terms (e.g., vaporization of fuel, wall heat transfer). The focus of this work lies on a consistent description of the mixing between the zones in phase space in the zero-dimensional code, based on the solution of the CFD code. Two mixing models with different degrees of accuracy, complexity, and numerical effort are described. The most elaborate mixing model (and an appropriate treatment of the source terms) keeps the thermodynamic state of the zones in the CFD code and the zero-dimensional code identical. The models are applied to a test case of HCCI combustion in an engine. (author)
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.
Supramolecular structures modeling photosynthetic reaction center function
Wasielewski, M.R.; Gaines, G.L. III; Gosztola, D.; Niemczyk, M.P.; Svec, W.A.
1992-08-20
Work in our laboratory has focused on the influence of solvent motion on the rates and energetics of photochemical charge separation in glassy solids. The efficiencies of many nonadiabatic electron transfer reactions involving photochemical electron donors with relatively low excited state energies, such as porphyrins and chlorophylls, are poor in the solid state. Recent work has shown that placing a porphyrin-acceptor system in a glassy solid at low temperature significantly raises the energy of ks ion-pair state. This destabilization can be as much as 0.8 eV relative to the ion pair state energy in a polar liquid. This contrasts sharply with photosynthetic reaction centers, which maintain medium-independent electron transfer rates with relatively small free energies of charge separation. Using this information we have set out to design photochemical systems that produce long-lived radical ion pairs in glassy solids with high quantum efficiency. These systems maintain their efficiency when placed in other glassy matrices, such as polymers. An important consequence of this effort is the design of molecules that minimize the electronic interaction between the oxidized donor and reduced acceptor. This minimization can be attained by careful design of the spacer groups linking the donor and acceptor and by using more than a single electron transfer step to increase the distance between the separated charges as is done in natural photosynthesis.
Anomalous Impact in Reaction-Diffusion Financial Models
NASA Astrophysics Data System (ADS)
Mastromatteo, I.; Tóth, B.; Bouchaud, J.-P.
2014-12-01
We generalize the reaction-diffusion model A +B → /0 in order to study the impact of an excess of A (or B ) at the reaction front. We provide an exact solution of the model, which shows that the linear response breaks down: the average displacement of the reaction front grows as the square root of the imbalance. We argue that this model provides a highly simplified but generic framework to understand the square-root impact of large orders in financial markets.
Reactive radical facilitated reaction-diffusion modeling for holographic photopolymerization
Liu Jianhua; Pu Haihui; Gao Bin; Gao Hongyue; Yin Dejin; Dai Haitao
2010-02-08
A phenomenological concentration of reactive radical is proposed to take the role of curing light intensity in explicit proportion to the reaction rate for the conventional reaction-diffusion model. This revision rationally eliminates the theoretical defect of null reaction rate in modeling of the postcuring process, and facilitates the applicability of the model in the whole process of holographic photopolymerizations in photocurable monomer and nematic liquid crystal blend system. Excellent consistencies are obtained in both curing and postcuring processes between simulated and experimentally measured evolutions of the first order diffraction efficiency of the formed composite Bragg gratings.
Modeling of alkali aggregate reaction effects in concrete dams
Capra, B.; Bournazel, J.P.; Bourdarot, E.
1995-12-31
Alkali Aggregate Reactions (AAR) are difficult to model due to the random distribution of the reactive sites and the imperfect knowledge of these chemical reactions. A new approach, using fracture mechanics and probabilities, capable to describe the anisotropic swelling of a structure is presented.
Reading and a Diffusion Model Analysis of Reaction Time
Naples, Adam; Katz, Leonard; Grigorenko, Elena L.
2012-01-01
Processing speed is associated with reading performance. However, the literature is not clear either on the definition of processing speed or on why and how it contributes to reading performance. In this study we demonstrated that processing speed, as measured by reaction time, is not a unitary construct. Using the diffusion model of two-choice reaction time, we assessed processing speed in a series of same-different reaction time tasks for letter and number strings. We demonstrated that the association between reaction time and reading performance is driven by processing speed for reading-related information, but not motor or sensory encoding speed. PMID:22612543
The Sugar Model: Autocatalytic Activity of the Triose Ammonia Reaction
NASA Astrophysics Data System (ADS)
Weber, Arthur L.
2007-04-01
Reaction of triose sugars with ammonia under anaerobic conditions yielded autocatalytic products. The autocatalytic behavior of the products was examined by measuring the effect of the crude triose ammonia reaction product on the kinetics of a second identical triose ammonia reaction. The reaction product showed autocatalytic activity by increasing both the rate of disappearance of triose and the rate of formation of pyruvaldehyde, the product of triose dehydration. This synthetic process is considered a reasonable model of origin-of-life chemistry because it uses plausible prebiotic substrates, and resembles modern biosynthesis by employing the energized carbon groups of sugars to drive the synthesis of autocatalytic molecules.
Use of the nuclear model code GNASH to calculate cross section data at energies up to 100 MeV
Young, P.G.; Chadwick, M.B.; Bosoian, M.
1992-12-01
The nuclear theory code GNASH has been used to calculate nuclear data for incident neutrons, protons, and deuterons at energies up to 100 MeV. Several nuclear models and theories are important in the 10--100 MeV energy range, including Hauser-Feshbach statistical theory, spherical and deformed optical model, preequilibrium theory, nuclear level densities, fission theory, and direct reaction theory. In this paper we summarize general features of the models in GNASH and describe the methodology utilized to determine relevant model parameters. We illustrate the significance of several of the models and include comparisons with experimental data for certain target materials that are important in applications.
Use of the nuclear model code GNASH to calculate cross section data at energies up to 100 MeV
Young, P.G.; Chadwick, M.B.; Bosoian, M.
1992-01-01
The nuclear theory code GNASH has been used to calculate nuclear data for incident neutrons, protons, and deuterons at energies up to 100 MeV. Several nuclear models and theories are important in the 10--100 MeV energy range, including Hauser-Feshbach statistical theory, spherical and deformed optical model, preequilibrium theory, nuclear level densities, fission theory, and direct reaction theory. In this paper we summarize general features of the models in GNASH and describe the methodology utilized to determine relevant model parameters. We illustrate the significance of several of the models and include comparisons with experimental data for certain target materials that are important in applications.
Modeling Planet-Building Stellar Disks with Radiative Transfer Code
NASA Astrophysics Data System (ADS)
Swearingen, Jeremy R.; Sitko, Michael L.; Whitney, Barbara; Grady, Carol A.; Wagner, Kevin Robert; Champney, Elizabeth H.; Johnson, Alexa N.; Warren, Chelsea C.; Russell, Ray W.; Hammel, Heidi B.; Lisse, Casey M.; Cure, Michel; Kraus, Stefan; Fukagawa, Misato; Calvet, Nuria; Espaillat, Catherine; Monnier, John D.; Millan-Gabet, Rafael; Wilner, David J.
2015-01-01
Understanding the nature of the many planetary systems found outside of our own solar system cannot be completed without knowledge of the beginnings these systems. By detecting planets in very young systems and modeling the disks of material around stars from which they form, we can gain a better understanding of planetary origin and evolution. The efforts presented here have been in modeling two pre-transitional disk systems using a radiative transfer code. With the first of these systems, V1247 Ori, a model that fits the spectral energy distribution (SED) well and whose parameters are consistent with existing interferometry data (Kraus et al 2013) has been achieved. The second of these two systems, SAO 206462, has presented a different set of challenges but encouraging SED agreement between the model and known data gives hope that the model can produce images that can be used in future interferometry work. This work was supported by NASA ADAP grant NNX09AC73G, and the IR&D program at The Aerospace Corporation.
Mathematical Description of Complex Chemical Kinetics and Application to CFD Modeling Codes
NASA Technical Reports Server (NTRS)
Bittker, D. A.
1993-01-01
A major effort in combustion research at the present time is devoted to the theoretical modeling of practical combustion systems. These include turbojet and ramjet air-breathing engines as well as ground-based gas-turbine power generating systems. The ability to use computational modeling extensively in designing these products not only saves time and money, but also helps designers meet the quite rigorous environmental standards that have been imposed on all combustion devices. The goal is to combine the very complex solution of the Navier-Stokes flow equations with realistic turbulence and heat-release models into a single computer code. Such a computational fluid-dynamic (CFD) code simulates the coupling of fluid mechanics with the chemistry of combustion to describe the practical devices. This paper will focus on the task of developing a simplified chemical model which can predict realistic heat-release rates as well as species composition profiles, and is also computationally rapid. We first discuss the mathematical techniques used to describe a complex, multistep fuel oxidation chemical reaction and develop a detailed mechanism for the process. We then show how this mechanism may be reduced and simplified to give an approximate model which adequately predicts heat release rates and a limited number of species composition profiles, but is computationally much faster than the original one. Only such a model can be incorporated into a CFD code without adding significantly to long computation times. Finally, we present some of the recent advances in the development of these simplified chemical mechanisms.
Mathematical description of complex chemical kinetics and application to CFD modeling codes
NASA Technical Reports Server (NTRS)
Bittker, D. A.
1993-01-01
A major effort in combustion research at the present time is devoted to the theoretical modeling of practical combustion systems. These include turbojet and ramjet air-breathing engines as well as ground-based gas-turbine power generating systems. The ability to use computational modeling extensively in designing these products not only saves time and money, but also helps designers meet the quite rigorous environmental standards that have been imposed on all combustion devices. The goal is to combine the very complex solution of the Navier-Stokes flow equations with realistic turbulence and heat-release models into a single computer code. Such a computational fluid-dynamic (CFD) code simulates the coupling of fluid mechanics with the chemistry of combustion to describe the practical devices. This paper will focus on the task of developing a simplified chemical model which can predict realistic heat-release rates as well as species composition profiles, and is also computationally rapid. We first discuss the mathematical techniques used to describe a complex, multistep fuel oxidation chemical reaction and develop a detailed mechanism for the process. We then show how this mechanism may be reduced and simplified to give an approximate model which adequately predicts heat release rates and a limited number of species composition profiles, but is computationally much faster than the original one. Only such a model can be incorporated into a CFD code without adding significantly to long computation times. Finally, we present some of the recent advances in the development of these simplified chemical mechanisms.
Torus mapper: a code for dynamical models of galaxies
NASA Astrophysics Data System (ADS)
Binney, James; McMillan, Paul J.
2016-02-01
We present a freely downloadable software package for modelling the dynamics of galaxies, which we call the Torus Mapper (TM). The package is based around `torus mapping', which is a non-perturbative technique for creating orbital tori for specified values of the action integrals. Given an orbital torus and a star's position at a reference time, one can compute its position at any other time, no matter how remote. One can also compute the velocities with which the star will pass through any given point and the contribution it will make to the time-averaged density there. A system of angle-action coordinates for the given potential can be created by foliating phase space with orbital tori. Such a foliation is facilitated by the ability of TM to create tori by interpolating on a grid of tori. We summarize the advantages of using TM rather than a standard time-stepper to create orbits, and give segments of code that illustrate applications of TM in several contexts, including setting up initial conditions for an N-body simulation. We examine the precision of the orbital tori created by TM and the behaviour of the code when orbits become trapped by a resonance.
ERIC Educational Resources Information Center
American Inst. of Architects, Washington, DC.
A MODEL BUILDING CODE FOR FALLOUT SHELTERS WAS DRAWN UP FOR INCLUSION IN FOUR NATIONAL MODEL BUILDING CODES. DISCUSSION IS GIVEN OF FALLOUT SHELTERS WITH RESPECT TO--(1) NUCLEAR RADIATION, (2) NATIONAL POLICIES, AND (3) COMMUNITY PLANNING. FALLOUT SHELTER REQUIREMENTS FOR SHIELDING, SPACE, VENTILATION, CONSTRUCTION, AND SERVICES SUCH AS ELECTRICAL…
CODE's new solar radiation pressure model for GNSS orbit determination
NASA Astrophysics Data System (ADS)
Arnold, D.; Meindl, M.; Beutler, G.; Dach, R.; Schaer, S.; Lutz, S.; Prange, L.; Sośnica, K.; Mervart, L.; Jäggi, A.
2015-08-01
The Empirical CODE Orbit Model (ECOM) of the Center for Orbit Determination in Europe (CODE), which was developed in the early 1990s, is widely used in the International GNSS Service (IGS) community. For a rather long time, spurious spectral lines are known to exist in geophysical parameters, in particular in the Earth Rotation Parameters (ERPs) and in the estimated geocenter coordinates, which could recently be attributed to the ECOM. These effects grew creepingly with the increasing influence of the GLONASS system in recent years in the CODE analysis, which is based on a rigorous combination of GPS and GLONASS since May 2003. In a first step we show that the problems associated with the ECOM are to the largest extent caused by the GLONASS, which was reaching full deployment by the end of 2011. GPS-only, GLONASS-only, and combined GPS/GLONASS solutions using the observations in the years 2009-2011 of a global network of 92 combined GPS/GLONASS receivers were analyzed for this purpose. In a second step we review direct solar radiation pressure (SRP) models for GNSS satellites. We demonstrate that only even-order short-period harmonic perturbations acting along the direction Sun-satellite occur for GPS and GLONASS satellites, and only odd-order perturbations acting along the direction perpendicular to both, the vector Sun-satellite and the spacecraft's solar panel axis. Based on this insight we assess in the third step the performance of four candidate orbit models for the future ECOM. The geocenter coordinates, the ERP differences w. r. t. the IERS 08 C04 series of ERPs, the misclosures for the midnight epochs of the daily orbital arcs, and scale parameters of Helmert transformations for station coordinates serve as quality criteria. The old and updated ECOM are validated in addition with satellite laser ranging (SLR) observations and by comparing the orbits to those of the IGS and other analysis centers. Based on all tests, we present a new extended ECOM which
Verification of thermal analysis codes for modeling solid rocket nozzles
NASA Astrophysics Data System (ADS)
Keyhani, M.
1993-05-01
One of the objectives of the Solid Propulsion Integrity Program (SPIP) at Marshall Space Flight Center (MSFC) is development of thermal analysis codes capable of accurately predicting the temperature field, pore pressure field and the surface recession experienced by decomposing polymers which are used as thermal barriers in solid rocket nozzles. The objective of this study is to provide means for verifications of thermal analysis codes developed for modeling of flow and heat transfer in solid rocket nozzles. In order to meet the stated objective, a test facility was designed and constructed for measurement of the transient temperature field in a sample composite subjected to a constant heat flux boundary condition. The heating was provided via a steel thin-foil with a thickness of 0.025 mm. The designed electrical circuit can provide a heating rate of 1800 W. The heater was sandwiched between two identical samples, and thus ensure equal power distribution between them. The samples were fitted with Type K thermocouples, and the exact location of the thermocouples were determined via X-rays. The experiments were modeled via a one-dimensional code (UT1D) as a conduction and phase change heat transfer process. Since the pyrolysis gas flow was in the direction normal to the heat flow, the numerical model could not account for the convection cooling effect of the pyrolysis gas flow. Therefore, the predicted values in the decomposition zone are considered to be an upper estimate of the temperature. From the analysis of the experimental and the numerical results the following are concluded: (1) The virgin and char specific heat data for FM 5055 as reported by SoRI can not be used to obtain any reasonable agreement between the measured temperatures and the predictions. However, use of virgin and char specific heat data given in Acurex report produced good agreement for most of the measured temperatures. (2) Constant heat flux heating process can produce a much higher
Verification of thermal analysis codes for modeling solid rocket nozzles
NASA Technical Reports Server (NTRS)
Keyhani, M.
1993-01-01
One of the objectives of the Solid Propulsion Integrity Program (SPIP) at Marshall Space Flight Center (MSFC) is development of thermal analysis codes capable of accurately predicting the temperature field, pore pressure field and the surface recession experienced by decomposing polymers which are used as thermal barriers in solid rocket nozzles. The objective of this study is to provide means for verifications of thermal analysis codes developed for modeling of flow and heat transfer in solid rocket nozzles. In order to meet the stated objective, a test facility was designed and constructed for measurement of the transient temperature field in a sample composite subjected to a constant heat flux boundary condition. The heating was provided via a steel thin-foil with a thickness of 0.025 mm. The designed electrical circuit can provide a heating rate of 1800 W. The heater was sandwiched between two identical samples, and thus ensure equal power distribution between them. The samples were fitted with Type K thermocouples, and the exact location of the thermocouples were determined via X-rays. The experiments were modeled via a one-dimensional code (UT1D) as a conduction and phase change heat transfer process. Since the pyrolysis gas flow was in the direction normal to the heat flow, the numerical model could not account for the convection cooling effect of the pyrolysis gas flow. Therefore, the predicted values in the decomposition zone are considered to be an upper estimate of the temperature. From the analysis of the experimental and the numerical results the following are concluded: (1) The virgin and char specific heat data for FM 5055 as reported by SoRI can not be used to obtain any reasonable agreement between the measured temperatures and the predictions. However, use of virgin and char specific heat data given in Acurex report produced good agreement for most of the measured temperatures. (2) Constant heat flux heating process can produce a much higher
NASA Astrophysics Data System (ADS)
Kunz, Lothar; Kuhn, Frank M.; Deutschmann, Olaf
2015-07-01
So far most kinetic Monte Carlo (kMC) simulations of heterogeneously catalyzed gas phase reactions were limited to flat crystal surfaces. The newly developed program MoCKA (Monte Carlo Karlsruhe) combines graph-theoretical and lattice-based principles to be able to efficiently handle multiple lattices with a large number of sites, which account for different facets of the catalytic nanoparticle and the support material, and pursues a general approach, which is not restricted to a specific surface or reaction. The implementation uses the efficient variable step size method and applies a fast update algorithm for its process list. It is shown that the analysis of communication between facets and of (reverse) spillover effects is possible by rewinding the kMC simulation. Hence, this approach offers a wide range of new applications for kMC simulations in heterogeneous catalysis.
Documentation of the GLAS fourth order general circulation model. Volume 2: Scalar code
NASA Technical Reports Server (NTRS)
Kalnay, E.; Balgovind, R.; Chao, W.; Edelmann, D.; Pfaendtner, J.; Takacs, L.; Takano, K.
1983-01-01
Volume 2, of a 3 volume technical memoranda contains a detailed documentation of the GLAS fourth order general circulation model. Volume 2 contains the CYBER 205 scalar and vector codes of the model, list of variables, and cross references. A variable name dictionary for the scalar code, and code listings are outlined.
On modelling nuclear reactions in meteorites
NASA Technical Reports Server (NTRS)
Ustinova, G. K.; Lavrukhina, A. K.
1993-01-01
An original method of experimental modeling depth distribution of radionuclides in sphere thick targets irradiated by protons in 4(pi)-geometry on JINR (Dubna) synchrocyclotron is described. Some results are presented.
A Film Depositional Model of Permeability for Mineral Reactions in Unsaturated Media.
Freedman, Vicky L.; Saripalli, Prasad; Bacon, Diana H.; Meyer, Philip D.
2004-11-15
A new modeling approach based on the biofilm models of Taylor et al. (1990, Water Resources Research, 26, 2153-2159) has been developed for modeling changes in porosity and permeability in saturated porous media and implemented in an inorganic reactive transport code. Application of the film depositional models to mineral precipitation and dissolution reactions requires that calculations of mineral films be dynamically changing as a function of time dependent reaction processes. Since calculations of film thicknesses do not consider mineral density, results show that the film porosity model does not adequately describe volumetric changes in the porous medium. These effects can be included in permeability calculations by coupling the film permeability models (Mualem and Childs and Collis-George) to a volumetric model that incorporates both mineral density and reactive surface area. Model simulations demonstrate that an important difference between the biofilm and mineral film models is in the translation of changes in mineral radii to changes in pore space. Including the effect of tortuosity on pore radii changes improves the performance of the Mualem permeability model for both precipitation and dissolution. Results from simulation of simultaneous dissolution and secondary mineral precipitation provides reasonable estimates of porosity and permeability. Moreover, a comparison of experimental and simulated data show that the model yields qualitatively reasonable results for permeability changes due to solid-aqueous phase reactions.
Modelling RF sources using 2-D PIC codes
Eppley, K.R.
1993-03-01
In recent years, many types of RF sources have been successfully modelled using 2-D PIC codes. Both cross field devices (magnetrons, cross field amplifiers, etc.) and pencil beam devices (klystrons, gyrotrons, TWT`S, lasertrons, etc.) have been simulated. All these devices involve the interaction of an electron beam with an RF circuit. For many applications, the RF structure may be approximated by an equivalent circuit, which appears in the simulation as a boundary condition on the electric field (``port approximation``). The drive term for the circuit is calculated from the energy transfer between beam and field in the drift space. For some applications it may be necessary to model the actual geometry of the structure, although this is more expensive. One problem not entirely solved is how to accurately model in 2-D the coupling to an external waveguide. Frequently this is approximated by a radial transmission line, but this sometimes yields incorrect results. We also discuss issues in modelling the cathode and injecting the beam into the PIC simulation.
Modeling Vortex Generators in a Navier-Stokes Code
NASA Technical Reports Server (NTRS)
Dudek, Julianne C.
2011-01-01
A source-term model that simulates the effects of vortex generators was implemented into the Wind-US Navier-Stokes code. The source term added to the Navier-Stokes equations simulates the lift force that would result from a vane-type vortex generator in the flowfield. The implementation is user-friendly, requiring the user to specify only three quantities for each desired vortex generator: the range of grid points over which the force is to be applied and the planform area and angle of incidence of the physical vane. The model behavior was evaluated for subsonic flow in a rectangular duct with a single vane vortex generator, subsonic flow in an S-duct with 22 corotating vortex generators, and supersonic flow in a rectangular duct with a counter-rotating vortex-generator pair. The model was also used to successfully simulate microramps in supersonic flow by treating each microramp as a pair of vanes with opposite angles of incidence. The validation results indicate that the source-term vortex-generator model provides a useful tool for screening vortex-generator configurations and gives comparable results to solutions computed using gridded vanes.
Modelling RF sources using 2-D PIC codes
Eppley, K.R.
1993-03-01
In recent years, many types of RF sources have been successfully modelled using 2-D PIC codes. Both cross field devices (magnetrons, cross field amplifiers, etc.) and pencil beam devices (klystrons, gyrotrons, TWT'S, lasertrons, etc.) have been simulated. All these devices involve the interaction of an electron beam with an RF circuit. For many applications, the RF structure may be approximated by an equivalent circuit, which appears in the simulation as a boundary condition on the electric field ( port approximation''). The drive term for the circuit is calculated from the energy transfer between beam and field in the drift space. For some applications it may be necessary to model the actual geometry of the structure, although this is more expensive. One problem not entirely solved is how to accurately model in 2-D the coupling to an external waveguide. Frequently this is approximated by a radial transmission line, but this sometimes yields incorrect results. We also discuss issues in modelling the cathode and injecting the beam into the PIC simulation.
Thermohydraulic modeling of the nuclear thermal rocket: The KLAXON code
Hall, M.L.; Rider, W.J.; Cappiello, M.W. )
1992-01-01
Nuclear thermal rockets (NTRs) have been proposed as a means of propulsion for the Space Exploration Initiative (SEI, the manned mission to Mars). The NTR derives its thrust from the expulsion of hot supersonic hydrogen gas. A large tank on the rocket stores hydrogen in liquid or slush form, which is pumped by a turbopump through a nuclear reactor to provide the necessary heat. The path that the hydrogen takes is most circuitous, making several passes through the reactor and the nozzle itself (to provide cooling), as well as two passes through the turbopump (to transfer momentum). The proposed fuel elements for the reactor have two different configurations: solid prismatic fuel and particle-bed fuel. There are different design concerns for the two types of fuel, but there are also many fluid flow aspects that they share. The KLAXON code was used to model a generic NTR design from the inlet of the reactor core to the exit from the nozzle.
Modelling Radiative Stellar Winds with the SIMECA Code
NASA Astrophysics Data System (ADS)
Stee, Ph.
Using the SIMECA code developped by Stee & Araùjo ([CITE]), we report theoretical HI visible and near-IR line profiles, i.e. Hα (6562 Å), Hβ (4861 Å) and Brγ (21 656 Å), and intensity maps for a large set of parameters representative of early to late Be spectral types. We have computed the size of the emitting region in the Brγ line and its nearby continuum which both originate from a very extended region, i.e. at least 40 stellar radii which is twice the size of the Hα emitting region. We predict the relative fluxes from the central star, the envelope contribution in the given lines and in the continuum for a wide range of parameters characterizing the disk models. Finally, we have also studied the effect of changing the spectral type on our results and we obtain a clear correlation between the luminosity in Hα and in the infrared.
NASA Astrophysics Data System (ADS)
Van Ende, Marie-Aline; Jung, In-Ho
2016-05-01
The ladle furnace (LF) is widely used in the secondary steelmaking process in particular for the de-sulfurization, alloying, and reheating of liquid steel prior to the casting process. The Effective Equilibrium Reaction Zone model using the FactSage macro processing code was applied to develop a kinetic LF process model. The slag/metal interactions, flux additions to slag, various metallic additions to steel, and arcing in the LF process were taken into account to describe the variations of chemistry and temperature of steel and slag. The LF operation data for several steel grades from different plants were accurately described using the present kinetic model.
The future of computational modelling in reaction engineering.
Kraft, Markus; Mosbach, Sebastian
2010-08-13
In this paper, we outline the future of modelling in reaction engineering. Specifically, we use the example of particulate emission formation in internal combustion engines to demonstrate what modelling can achieve at present, and to illustrate the ultimately inevitable steps that need to be taken in order to create a new generation of engineering models. PMID:20603373
TRAC (Transient Reactor Analysis Code) model of reactor vent paths
Pevey, R.E.; Reece, J.W.
1987-12-18
The Safety Methods group of Scientific Computations Division (SCD) is currently calculating assembly power limits based on reactor response to a double-ended guillotine pipe break loss of coolant accident (LOCA). SCD has implemented a two-level approach in which the Transient Reactor Analysis Code (TRAC) is used to calculate the system pressure response to the LOCA, and these pressures serve as the boundary conditions for a detailed assembly calculation using FLOWTRAN. As part of the TRAC calculation, a detailed TRAC model of the reactor vent paths has been developed that involves the hardware in the top portion of the reactor tank through which air flows as the moderator tank drains following the LOCA initiation. The hardware included in this model are the top shield (with its many penetrations), the gas space above the top shield, the vacuum breakers, the U tube, the helium blanket gas system, and the gas ports. This detailed model is necessary for an accurate calculation of the tank pressures in the first few seconds of the LOCA because the initial tank depressurization is relieved through these vent paths. The tank pressures for about 5 seconds into the transient are sensitive to water flow from the gas space through the top shield, the associated expansion pressure drop of the blanket gas, and the clearing of the vacuum breakers and gas ports. This model was added to a previously developed TRAC model of the rest of the system and the resulting full system model was used to calculate the pressure response during the first few seconds of the LOCA. 8 refs., 8 figs.
Modeling the solid-state reaction between Sn-Pb solder and a porous substrate coating
Erickson, K.L.; Hopkins, P.L.; Vianco, P.T.
1998-11-01
Solder joints in hybrid microelectronic circuit electronics are formed between the solder alloy and the noble metal thick film conductor that has been printed and fired onto the ceramic. Although the noble metal conductors provide excellent solderability at the time of manufacture, they are susceptible to solid-state reactions with Sn or other constituents of the solder. The reaction products consist of one or more intermetallic compounds (IMC). The integrity of these solder joints can be jeopardized by formation of IMC layers, which can have thermal and mechanical properties that are substantially different from the solder and substrate and which can consume the conductor layer by solid-state reaction. Analytical models predicting IMC growth for a variety of conditions are needed to improve predictions of long-term joint reliability and manufacturing processes. This paper discusses initial 2-D results from a coupled experimental and computational effort to develop a mathematical model and computer code that will ultimately predict 3-D results from a coupled experimental and computational effort to develop a mathematical model and computer code that will ultimately predict 3-D intermetallic growth in porous substrate-solder systems. The numerical model is based on an implicit interface tracking approach developed for diffusion-reaction analyses in complicated geometries. To illustrate the implicit approach with a real system, the 2-D calculations were based on the reaction couple formed between 63Sn-37Pb solder and 76Au-21Pt-3Pd substrates. Physical constants in the model were evaluated from experimental data. Consumption of the thick film was predicted as a function of time and compared with data from independent experiments.
Modified version of the combined model of photonucleon reactions
Ishkhanov, B. S.; Orlin, V. N.
2015-07-15
A refined version of the combined photonucleon-reaction model is described. This version makes it possible to take into account the effect of structural features of the doorway dipole state on photonucleon reactions in the energy range of E{sub γ} ≤ 30 MeV. In relation to the previous version of the model, the treatment of isospin effects at the preequilibrium and evaporation reaction stages is refined; in addition, the description of the semidirect effect caused by nucleon emission from the doorway dipole state is improved. The model in question is used to study photonucleon reactions on the isotopes {sup 35-56}Ca and {sup 102-134}Sn in the energy range indicated above.
Modeling Vortex Generators in the Wind-US Code
NASA Technical Reports Server (NTRS)
Dudek, Julianne C.
2010-01-01
A source term model which simulates the effects of vortex generators was implemented into the Wind-US Navier Stokes code. The source term added to the Navier-Stokes equations simulates the lift force which would result from a vane-type vortex generator in the flowfield. The implementation is user-friendly, requiring the user to specify only three quantities for each desired vortex generator: the range of grid points over which the force is to be applied and the planform area and angle of incidence of the physical vane. The model behavior was evaluated for subsonic flow in a rectangular duct with a single vane vortex generator, supersonic flow in a rectangular duct with a counterrotating vortex generator pair, and subsonic flow in an S-duct with 22 co-rotating vortex generators. The validation results indicate that the source term vortex generator model provides a useful tool for screening vortex generator configurations and gives comparable results to solutions computed using a gridded vane.
Radionuclide sorption modeling using the MINTEQA2 speciation code
Turner, D.R.; Griffin, T.; Dietrich, T.B.
1993-12-31
The MINTEQA2 database has been updated and expanded to include radionuclide data from the most recent release of the EQ3/6 database. Comparison of U(VI)-speciation predicted using the old and new MINTEQA2 databases indicates several significant differences, including the introduction of neutral and anionic species at neutral to alkaline pH. In contrast, comparison of results calculated by EQ3 and MINTEQA2, both using Nuclear Energy Agency (NEA) uranium data, reveals only small differences that are likely due to differences in calculated activity coefficients. With the new database, MINTEQA2 was used to model U(VU)-goethite sorption data from the literature with the Triple-Layer Model (TLM). Values were independently fixed for all but one of the model parameters. The parameter optimization code FITEQL was then used to determine binding constants for mononuclear uranium complexes (UO{sub 2}(OH){sub a}{sup 2-n}). The surface complex MOH{sub 2}-UO{sub 2}(OH){sub 4}{sup -} produced a very good fit of the sorption data, which was not significantly improved by the use of two or more surface complexes.
Automated Verification of Code Generated from Models: Comparing Specifications with Observations
NASA Astrophysics Data System (ADS)
Gerlich, R.; Sigg, D.; Gerlich, R.
2008-08-01
The interest for automatic code generation from models is increasing. A specification is expressed as model and verification and validation is performed in the application domain. Once the model is formally correct and complete, code can be generated automatically. The general belief is that this code should be correct as well. However, this might be not true: Many parameters impact the generation of code and its correctness: it depends on conditions changing from application to application, the properties of the code depend on the environment where it is executed. From the principles of ISVV (Independent Software Verification and Validation) it even must be doubted that the automatically generated code is correct. Therefore an additional activity is required proving the correctness of the whole chain from modelling level down to execution on the target platform. Certification of a code generator is the state-of-the-art approach dealing with such risks,. Scade [1] was the first code generator certified according to DO178B. The certification costs are a significant disadvantage of this certification approach. All codes needs to be analysed manually, and this procedure has to be repeated for recertification after each maintenance step. But certification does not guarantee at all that the generated code does comply with the model. Certification is based on compliance of the code of the code generator with given standards. Such compliance never can guarantee correctness of the whole chain through transformation down to the environment for execution, though the belief is that certification implies well-formed code at a reduced fault rate. The approach presented here goes a direction different from manual certification.. It is guided by the idea of automated proof: each time code is generated from a model the properties of the code when being executed in its environment are compared with the properties specified in the model. This allows to conclude on the correctness of
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. PMID:23517903
Monitoring, Modeling, and Diagnosis of Alkali-Silica Reaction in Small Concrete Samples
Agarwal, Vivek; Cai, Guowei; Gribok, Andrei V.; Mahadevan, Sankaran
2015-09-01
Assessment and management of aging concrete structures in nuclear power plants require a more systematic approach than simple reliance on existing code margins of safety. Structural health monitoring of concrete structures aims to understand the current health condition of a structure based on heterogeneous measurements to produce high-confidence actionable information regarding structural integrity that supports operational and maintenance decisions. This report describes alkali-silica reaction (ASR) degradation mechanisms and factors influencing the ASR. A fully coupled thermo-hydro-mechanical-chemical model developed by Saouma and Perotti by taking into consideration the effects of stress on the reaction kinetics and anisotropic volumetric expansion is presented in this report. This model is implemented in the GRIZZLY code based on the Multiphysics Object Oriented Simulation Environment. The implemented model in the GRIZZLY code is randomly used to initiate ASR in a 2D and 3D lattice to study the percolation aspects of concrete. The percolation aspects help determine the transport properties of the material and therefore the durability and service life of concrete. This report summarizes the effort to develop small-size concrete samples with embedded glass to mimic ASR. The concrete samples were treated in water and sodium hydroxide solution at elevated temperature to study how ingress of sodium ions and hydroxide ions at elevated temperature impacts concrete samples embedded with glass. Thermal camera was used to monitor the changes in the concrete sample and results are summarized.
Chemical Reaction and Flow Modeling in Fullerene and Nanotube Production
NASA Technical Reports Server (NTRS)
Scott, Carl D.; Farhat, Samir; Greendyke, Robert B.
2004-01-01
addresses modeling of the arc process for fullerene and carbon nanotube production using O-D, 1-D and 2-D fluid flow models. The third part addresses simulations of the pulsed laser ablation process using time-dependent techniques in 2-D, and a steady state 2-D simulation of a continuous laser ablation process. The fourth part addresses steady state modeling in O-D and 2-D of the HiPco process. In each of the simulations, there is a variety of simplifications that are made that enable one to concentrate on one aspect or another of the process. There are simplifications that can be made to the chemical reaction models , e.g. reduction in number of species by lumping some of them together in a representative species. Other simulations are carried out by eliminating the chemistry altogether in order to concentrate on the fluid dynamics. When solving problems with a large number of species in more than one spatial dimension, it is almost imperative that the problem be decoupled by solving for the fluid dynamics to find the fluid motion and temperature history of "particles" of fluid moving through a reactor. Then one can solve the chemical rate equations with complex chemistry following the temperature and pressure history. One difficulty is that often mixing with an ambient gas is involved. Therefore, one needs to take dilution and mixing into account. This changes the ratio of carbon species to background gas. Commercially available codes may have no provision for including dilution as part of the input. One must the write special solvers for including dilution in decoupled problems. The article addresses both ful1erene production and single-walled carbon nanotube (SWNT) production. There are at least two schemes or concepts of SWNT growth. This article will only address growth in the gas phase by carbon and catalyst cluster growth and SW T formation by the addition of carbon. There are other models that conceive of SWNT growth as a phase separation process from clusters me
Modeling ion exchange in clinoptilolite using the EQ3/6 geochemical modeling code
Viani, B.E.; Bruton, C.J.
1992-06-01
Assessing the suitability of Yucca Mtn., NV as a potential repository for high-level nuclear waste requires the means to simulate ion-exchange behavior of zeolites. Vanselow and Gapon convention cation-exchange models have been added to geochemical modeling codes EQ3NR/EQ6, allowing exchange to be modeled for up to three exchangers or a single exchanger with three independent sites. Solid-solution models that are numerically equivalent to the ion-exchange models were derived and also implemented in the code. The Gapon model is inconsistent with experimental adsorption isotherms of trace components in clinoptilolite. A one-site Vanselow model can describe adsorption of Cs or Sr on clinoptilolite, but a two-site Vanselow exchange model is necessary to describe K contents of natural clinoptilolites.
An Adaptive Code for Radial Stellar Model Pulsations
NASA Astrophysics Data System (ADS)
Buchler, J. Robert; Kolláth, Zoltán; Marom, Ariel
1997-09-01
We describe an implicit 1-D adaptive mesh hydrodynamics code that is specially tailored for radial stellar pulsations. In the Lagrangian limit the code reduces to the well tested Fraley scheme. The code has the useful feature that unwanted, long lasting transients can be avoided by smoothly switching on the adaptive mesh features starting from the Lagrangean code. Thus, a limit cycle pulsation that can readily be computed with the relaxation method of Stellingwerf will converge in a few tens of pulsation cycles when put into the adaptive mesh code. The code has been checked with two shock problems, viz. Noh and Sedov, for which analytical solutions are known, and it has been found to be both accurate and stable. Superior results were obtained through the solution of the total energy (gravitational + kinetic + internal) equation rather than that of the internal energy only.
Miller, P.J.
1996-07-01
A new reactive flow model for highly non-ideal explosives and propellants is presented. These compositions, which contain large amounts of metal, upon explosion have reaction kinetics that are characteristic of both fast detonation and slow metal combustion chemistry. A reaction model for these systems was incorporated into the two-dimensional, finite element, Lagrangian hydrodynamic code, DYNA2D. A description of how to determine the model parameters is given. The use of the model and variations are applied to AP, Al, and nitramine underwater explosive and propellant systems.
Methodology Using MELCOR Code to Model Proposed Hazard Scenario
Gavin Hawkley
2010-07-01
This study demonstrates a methodology for using the MELCOR code to model a proposed hazard scenario within a building containing radioactive powder, and the subsequent evaluation of a leak path factor (LPF) (or the amount of respirable material which that escapes a facility into the outside environment), implicit in the scenario. This LPF evaluation will analyzes the basis and applicability of an assumed standard multiplication of 0.5 × 0.5 (in which 0.5 represents the amount of material assumed to leave one area and enter another), for calculating an LPF value. The outside release is dependsent upon the ventilation/filtration system, both filtered and un-filtered, and from other pathways from the building, such as doorways (, both open and closed). This study is presents ed to show how the multiple leak path factorsLPFs from the interior building can be evaluated in a combinatory process in which a total leak path factorLPF is calculated, thus addressing the assumed multiplication, and allowing for the designation and assessment of a respirable source term (ST) for later consequence analysis, in which: the propagation of material released into the environmental atmosphere can be modeled and the dose received by a receptor placed downwind can be estimated and the distance adjusted to maintains such exposures as low as reasonably achievableALARA.. Also, this study will briefly addresses particle characteristics thatwhich affect atmospheric particle dispersion, and compares this dispersion with leak path factorLPF methodology.
Knockout reactions on p-shell nuclei for tests of structure and reaction models
NASA Astrophysics Data System (ADS)
Kuchera, A. N.; Bazin, D.; Babo, M.; Baumann, T.; Bowry, M.; Bradt, J.; Brown, J.; Deyoung, P. A.; Elman, B.; Finck, J. E.; Gade, A.; Grinyer, G. F.; Jones, M. D.; Lunderberg, E.; Redpath, T.; Rogers, W. F.; Stiefel, K.; Thoennessen, M.; Weisshaar, D.; Whitmore, K.
2015-10-01
A series of knockout reactions on p-shell nuclei were studied to extract exclusive cross sections and to investigate the neutron knockout mechanism. The measured cross sections provide stringent tests of shell model and ab initio calculations while measurements of neutron+residual coincidences test the accuracy and validity of reaction models used to predict cross sections. Six different beams ranging from A = 7 to 12 were produced at the NSCL totaling measurements of nine different reaction settings. The reaction settings were determined by the magnetic field of the Sweeper magnet which bends the residues into charged particle detectors. The reaction target was surrounded by the high efficiency CsI array, CAESAR, to tag gamma rays for cross section measurements of low-lying excited states. Additionally, knocked out neutrons were detected with MoNA-LISA in coincidence with the charged residuals. Preliminary results will be discussed. This work is partially supported by the National Science Foundation under Grant No. PHY11-02511 and the Department of Energy National Nuclear Security Administration under Award No. DE-NA0000979.
A Lattice Boltzmann Model for Oscillating Reaction-Diffusion
NASA Astrophysics Data System (ADS)
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.
Slaughter, D.
1985-03-01
A computer code is described which estimates the energy spectrum or ''line-shape'' for the charged particles and ..gamma..-rays produced by the fusion of low-z ions in a hot plasma. The simulation has several ''built-in'' ion velocity distributions characteristic of heated plasmas and it also accepts arbitrary speed and angular distributions although they must all be symmetric about the z-axis. An energy spectrum of one of the reaction products (ion, neutron, or ..gamma..-ray) is calculated at one angle with respect to the symmetry axis. The results are shown in tabular form, they are plotted graphically, and the moments of the spectrum to order ten are calculated both with respect to the origin and with respect to the mean.
Modeling Corrosion Reactions of Steel in a Dilute Carbonate Solution
NASA Astrophysics Data System (ADS)
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.
A practical guide to modelling enzyme-catalysed reactions
Lonsdale, Richard; Harvey, Jeremy N.; Mulholland, Adrian J.
2012-01-01
Molecular modelling and simulation methods are increasingly at the forefront of elucidating mechanisms of enzyme-catalysed reactions, and shedding light on the determinants of specificity and efficiency of catalysis. These methods have the potential to assist in drug discovery and the design of novel protein catalysts. This Tutorial Review highlights some of the most widely used modelling methods and some successful applications. Modelling protocols commonly applied in studying enzyme-catalysed reactions are outlined here, and some practical implications are considered, with cytochrome P450 enzymes used as a specific example. PMID:22278388
Modeling mammary gland morphogenesis as a reaction-diffusion process.
Grant, Mark R; Hunt, C Anthony; Xia, Lan; Fata, Jimmie E; Bissell, Mina J
2004-01-01
Mammary ducts are formed through a process of branching morphogenesis. We present results of experiments using a simulation model of this process, and discuss their implications for understanding mammary duct extension and bifurcation. The model is a cellular automaton approximation of a reaction-diffusion process in which matrix metalloproteinases represent the activator, inhibitors of matrix metalloproteinases represent the inhibitor, and growth factors serve as a substrate. We compare results from the simulation model with those from in-vivo experiments as part of an assessment of whether duct extension and bifurcation during morphogenesis may be a consequence of a reaction-diffusion mechanism mediated by MMPs and TIMPs. PMID:17271768
Semantic-preload video model based on VOP coding
NASA Astrophysics Data System (ADS)
Yang, Jianping; Zhang, Jie; Chen, Xiangjun
2013-03-01
In recent years, in order to reduce semantic gap which exists between high-level semantics and low-level features of video when the human understanding image or video, people mostly try the method of video annotation where in signal's downstream, namely further (again) attach labels to the content in video-database. Few people focus on the idea that: Use limited interaction and the means of comprehensive segmentation (including optical technologies) from the front-end of collection of video information (i.e. video camera), with video semantics analysis technology and corresponding concepts sets (i.e. ontology) which belong in a certain domain, as well as story shooting script and the task description of scene shooting etc; Apply different-level semantic descriptions to enrich the attributes of video object and the attributes of image region, then forms a new video model which is based on Video Object Plan (VOP) Coding. This model has potential intellectualized features, and carries a large amount of metadata, and embedded intermediate-level semantic concept into every object. This paper focuses on the latter, and presents a framework of a new video model. At present, this new video model is temporarily named "Video Model of Semantic-Preloaded or Semantic-Preload Video Model (simplified into VMoSP or SPVM)". This model mainly researches how to add labeling to video objects and image regions in real time, here video object and image region are usually used intermediate semantic labeling, and this work is placed on signal's upstream (i.e. video capture production stage). Because of the research needs, this paper also tries to analyses the hierarchic structure of video, and divides the hierarchic structure into nine hierarchy semantic levels, of course, this nine hierarchy only involved in video production process. In addition, the paper also point out that here semantic level tagging work (i.e. semantic preloading) only refers to the four middle-level semantic. All in
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.
Calculation of astrophysical spallation reactions using the RENO model
NASA Technical Reports Server (NTRS)
Ayres, C. L.; Schmitt, W. F.; Merker, M.; Shen, B. S. P.
1974-01-01
The RENO model for the Monte-Carlo treatment of astrophysical spallation reactions has been used to generate preliminary cross-sections for the purpose of illustrating the discrete-nucleon approach to spallation modeling and to exhibit differences between two versions of RENO. Comparisons with experimental, theoretical, and semiempirical data demonstrate the practicability of the discrete-nucleon approach.-
NASA Astrophysics Data System (ADS)
Brundage, Aaron; Gump, Jared
2011-06-01
Neat pressings of HNS powders have been used in many explosive applications for over 50 years. However, characterization of its crystalline properties has lagged that of other explosives, and the solid stress has been inferred from impact experiments or estimated from mercury porosimetry. This lack of knowledge of the precise crystalline isotherm can contribute to large model uncertainty in the reacted response of pellets to shock impact. At high impact stresses, deflagration-to-detonation transition (DDT) processes initiated by compressive reaction have been interpreted from velocity interferometry at the surface of distended HNS-FP pellets. In particular, the Baer-Nunziato multiphase model in CTH, Sandia's Eulerian, finite volume shock propagation code, was used to predict compressive waves in pellets having approximately a 60% theoretical maximum density (TMD). These calculations were repeated with newly acquired isothermal compression measurements of fine-particle HNS using diamond anvil cells to compress the sample and powder x-ray diffraction to obtain the sample volume at each pressure point. Hence, estimating the model uncertainty provides a simple method for conveying the impact of future model improvements based upon new experimental data.
NASA Astrophysics Data System (ADS)
Brundage, Aaron L.; Gump, Jared C.
2012-03-01
Neat pressings of HNS powders have been used in many explosive applications for over 50 years. However, characterization of its crystalline properties has lagged that of other explosives, and the solid stress has been inferred from impact experiments or estimated from mercury porosimetry. This lack of knowledge of the precise crystalline isotherm can contribute to large model uncertainty in the reacted response of pellets to shock impact. At high impact stresses, deflagration-to-detonation transition (DDT) processes initiated by compressive reaction have been interpreted from velocity interferometry at the surface of distended HNS-FP pellets. In particular, the Baer-Nunziato multiphase model in CTH, Sandia's Eulerian, finite volume shock propagation code, was used to predict compressive waves in pellets having approximately a 60% theoretical maximum density (TMD). These calculations were repeated with newly acquired isothermal compression measurements of fineparticle HNS using diamond anvil cells to compress the sample and powder x-ray diffraction to obtain the sample volume at each pressure point. Hence, estimating the model uncertainty provides a simple method for conveying the impact of future model improvements based upon new experimental data.
Cost effectiveness of the 1993 Model Energy Code in Colorado
Lucas, R.G.
1995-06-01
This report documents an analysis of the cost effectiveness of the Council of American Building Officials` 1993 Model Energy Code (MEC) building thermal-envelope requirements for single-family homes in Colorado. The goal of this analysis was to compare the cost effectiveness of the 1993 MEC to current construction practice in Colorado based on an objective methodology that determined the total life-cycle cost associated with complying with the 1993 MEC. This analysis was performed for the range of Colorado climates. The costs and benefits of complying with the 1993 NIEC were estimated from the consumer`s perspective. The time when the homeowner realizes net cash savings (net positive cash flow) for homes built in accordance with the 1993 MEC was estimated to vary from 0.9 year in Steamboat Springs to 2.4 years in Denver. Compliance with the 1993 MEC was estimated to increase first costs by $1190 to $2274, resulting in an incremental down payment increase of $119 to $227 (at 10% down). The net present value of all costs and benefits to the home buyer, accounting for the mortgage and taxes, varied from a savings of $1772 in Springfield to a savings of $6614 in Steamboat Springs. The ratio of benefits to costs ranged from 2.3 in Denver to 3.8 in Steamboat Springs.
Fast-coding robust motion estimation model in a GPU
NASA Astrophysics Data System (ADS)
García, Carlos; Botella, Guillermo; de Sande, Francisco; Prieto-Matias, Manuel
2015-02-01
Nowadays vision systems are used with countless purposes. Moreover, the motion estimation is a discipline that allow to extract relevant information as pattern segmentation, 3D structure or tracking objects. However, the real-time requirements in most applications has limited its consolidation, considering the adoption of high performance systems to meet response times. With the emergence of so-called highly parallel devices known as accelerators this gap has narrowed. Two extreme endpoints in the spectrum of most common accelerators are Field Programmable Gate Array (FPGA) and Graphics Processing Systems (GPU), which usually offer higher performance rates than general propose processors. Moreover, the use of GPUs as accelerators involves the efficient exploitation of any parallelism in the target application. This task is not easy because performance rates are affected by many aspects that programmers should overcome. In this paper, we evaluate OpenACC standard, a programming model with directives which favors porting any code to a GPU in the context of motion estimation application. The results confirm that this programming paradigm is suitable for this image processing applications achieving a very satisfactory acceleration in convolution based problems as in the well-known Lucas & Kanade method.
Calibration of reaction rates for the CREST reactive-burn model
NASA Astrophysics Data System (ADS)
Handley, Caroline
2015-06-01
In recent years, the hydrocode-based CREST reactive-burn model has had success in modelling a range of shock initiation and detonation propagation phenomena in polymer bonded explosives. CREST uses empirical reaction rates that depend on a function of the entropy of the non-reacted explosive, allowing the effects of initial temperature, porosity and double-shock desensitisation to be simulated without any modifications to the model. Until now, the sixteen reaction-rate coefficients have been manually calibrated by trial and error, using hydrocode simulations of a subset of sustained-shock initiation gas-gun experiments and the detonation size-effect curve for the explosive. This paper will describe the initial development of an automatic method for calibrating CREST reaction-rate coefficients, using the well-established Particle Swarm Optimisation (PSO) technique. The automatic method submits multiple hydrocode simulations for each ``particle'' and analyses the results to determine the ``misfit'' to gas-gun and size-effect data. Over ~40 ``generations,'' the PSO code finds a best set of reaction-rate coefficients that minimises the misfit. The method will be demonstrated by developing a new CREST model for EDC32, a conventional high explosive.
Chemical and mathematical modeling of asphaltene reaction pathways
Salvage, P.E.
1986-01-01
Precipitated asphaltene was subjected to pyrolysis and hydropyrolysis, both neat and in solvents, and catalytic hydroprocessing. A solvent extraction procedure defined gas, maltene, asphaltene, and coke product fractions. The apparent first order rate constant for asphaltene conversion at 400/sup 0/C was relatively insensitive to the particular reaction scheme. The yield of gases likewise showed little variation and was always less than 10%. On the other hand, the maltene and coke yields were about 20% and 60%, respectively, from neat pyrolysis, and about 60% and less than 5%, respectively, from catalytic reactions. The temporal variations of the product fractions allowed discernment of asphaltene reaction pathways. The primary reaction of asphaltene was to residual asphaltene, maltenes, and gases. The residual asphaltene reacted thermally to coke and catalytically to maltenes at the expense of coke. Secondary degradation of these primary products led to lighter compounds. Reaction mechanism for pyrolysis of asphaltene model compounds and alkylaromstics were determined. The model compound kinetics results were combined with a stochastic description of asphaltene structure in a mathematical model of asphaltene pyrolysis. Individual molecular product were assigned to either the gas, maltene, asphaltene, or coke product fractions, and summation of the weights of each constituted the model's predictions. The temporal variation of the product fractions from simulated asphaltene pyrolysis compared favorably with experimental results.
First principles based mean field model for oxygen reduction reaction.
Jinnouchi, Ryosuke; Kodama, Kensaku; Hatanaka, Tatsuya; Morimoto, Yu
2011-12-21
A first principles-based mean field model was developed for the oxygen reduction reaction (ORR) taking account of the coverage- and material-dependent reversible potentials of the elementary steps. This model was applied to the simulation of single crystal surfaces of Pt, Pt alloy and Pt core-shell catalysts under Ar and O(2) atmospheres. The results are consistent with those shown by past experimental and theoretical studies on surface coverages under Ar atmosphere, the shape of the current-voltage curve for the ORR on Pt(111) and the material-dependence of the ORR activity. This model suggests that the oxygen associative pathway including HO(2)(ads) formation is the main pathway on Pt(111), and that the rate determining step (RDS) is the removal step of O(ads) on Pt(111). This RDS is accelerated on several highly active Pt alloys and core-shell surfaces, and this acceleration decreases the reaction intermediate O(ads). The increase in the partial pressure of O(2)(g) increases the surface coverage with O(ads) and OH(ads), and this coverage increase reduces the apparent reaction order with respect to the partial pressure to less than unity. This model shows details on how the reaction pathway, RDS, surface coverages, Tafel slope, reaction order and material-dependent activity are interrelated. PMID:22064886
Brannon, R.M.; Wong, M.K.
1996-08-01
A set of model interface guidelines, called MIG, is presented as a means by which any compliant numerical material model can be rapidly installed into any parent code without having to modify the model subroutines. Here, {open_quotes}model{close_quotes} usually means a material model such as one that computes stress as a function of strain, though the term may be extended to any numerical operation. {open_quotes}Parent code{close_quotes} means a hydrocode, finite element code, etc. which uses the model and enforces, say, the fundamental laws of motion and thermodynamics. MIG requires the model developer (who creates the model package) to specify model needs in a standardized but flexible way. MIG includes a dictionary of technical terms that allows developers and parent code architects to share a common vocabulary when specifying field variables. For portability, database management is the responsibility of the parent code. Input/output occurs via structured calling arguments. As much model information as possible (such as the lists of required inputs, as well as lists of precharacterized material data and special needs) is supplied by the model developer in an ASCII text file. Every MIG-compliant model also has three required subroutines to check data, to request extra field variables, and to perform model physics. To date, the MIG scheme has proven flexible in beta installations of a simple yield model, plus a more complicated viscodamage yield model, three electromechanical models, and a complicated anisotropic microcrack constitutive model. The MIG yield model has been successfully installed using identical subroutines in three vectorized parent codes and one parallel C++ code, all predicting comparable results. By maintaining one model for many codes, MIG facilitates code-to-code comparisons and reduces duplication of effort, thereby reducing the cost of installing and sharing models in diverse new codes.
Implementation of a vibrationally linked chemical reaction model for DSMC
NASA Technical Reports Server (NTRS)
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.
Model of defect reactions and the influence of clustering in pulse-neutron-irradiated Si
Myers, S. M.; Cooper, P. J.; Wampler, W. R.
2008-08-15
Transient reactions among irradiation defects, dopants, impurities, and carriers in pulse-neutron-irradiated Si were modeled taking into account the clustering of the primal defects in recoil cascades. Continuum equations describing the diffusion, field drift, and reactions of relevant species were numerically solved for a submicrometer spherical volume, within which the starting radial distributions of defects could be varied in accord with the degree of clustering. The radial profiles corresponding to neutron irradiation were chosen through pair-correlation-function analysis of vacancy and interstitial distributions obtained from the binary-collision code MARLOWE, using a spectrum of primary recoil energies computed for a fast-burst fission reactor. Model predictions of transient behavior were compared with a variety of experimental results from irradiated bulk Si, solar cells, and bipolar-junction transistors. The influence of defect clustering during neutron bombardment was further distinguished through contrast with electron irradiation, where the primal point defects are more uniformly dispersed.
A Combinatorial Geometry Code System with Model Testing Routines.
Energy Science and Technology Software Center (ESTSC)
1982-10-08
GIFT, Geometric Information For Targets code system, is used to mathematically describe the geometry of a three-dimensional vehicle such as a tank, truck, or helicopter. The geometric data generated is merged in vulnerability computer codes with the energy effects data of a selected @munition to simulate the probabilities of malfunction or destruction of components when it is attacked by the selected munition. GIFT options include those which graphically display the vehicle, those which check themore » correctness of the geometry data, those which compute physical characteristics of the vehicle, and those which generate the geometry data used by vulnerability codes.« less
Modeling human behaviors and reactions under dangerous environment.
Kang, J; Wright, D K; Qin, S F; Zhao, Y
2005-01-01
This paper describes the framework of a real-time simulation system to model human behavior and reactions in dangerous environments. The system utilizes the latest 3D computer animation techniques, combined with artificial intelligence, robotics and psychology, to model human behavior, reactions and decision making under expected/unexpected dangers in real-time in virtual environments. The development of the system includes: classification on the conscious/subconscious behaviors and reactions of different people; capturing different motion postures by the Eagle Digital System; establishing 3D character animation models; establishing 3D models for the scene; planning the scenario and the contents; and programming within Virtools Dev. Programming within Virtools Dev is subdivided into modeling dangerous events, modeling character's perceptions, modeling character's decision making, modeling character's movements, modeling character's interaction with environment and setting up the virtual cameras. The real-time simulation of human reactions in hazardous environments is invaluable in military defense, fire escape, rescue operation planning, traffic safety studies, and safety planning in chemical factories, the design of buildings, airplanes, ships and trains. Currently, human motion modeling can be realized through established technology, whereas to integrate perception and intelligence into virtual human's motion is still a huge undertaking. The challenges here are the synchronization of motion and intelligence, the accurate modeling of human's vision, smell, touch and hearing, the diversity and effects of emotion and personality in decision making. There are three types of software platforms which could be employed to realize the motion and intelligence within one system, and their advantages and disadvantages are discussed. PMID:15850116
A Robust Model-Based Coding Technique for Ultrasound Video
NASA Technical Reports Server (NTRS)
Docef, Alen; Smith, Mark J. T.
1995-01-01
This paper introduces a new approach to coding ultrasound video, the intended application being very low bit rate coding for transmission over low cost phone lines. The method exploits both the characteristic noise and the quasi-periodic nature of the signal. Data compression ratios between 250:1 and 1000:1 are shown to be possible, which is sufficient for transmission over ISDN and conventional phone lines. Preliminary results show this approach to be promising for remote ultrasound examinations.
Modelling non-Markovian dynamics in biochemical reactions
2015-01-01
Background Biochemical reactions are often modelled as discrete-state continuous-time stochastic processes evolving as memoryless Markov processes. However, in some cases, biochemical systems exhibit non-Markovian dynamics. We propose here a methodology for building stochastic simulation algorithms which model more precisely non-Markovian processes in some specific situations. Our methodology is based on Constraint Programming and is implemented by using Gecode, a state-of-the-art framework for constraint solving. Results Our technique allows us to randomly sample waiting times from probability density functions that not necessarily are distributed according to a negative exponential function. In this context, we discuss an important case-study in which the probability density function is inferred from single-molecule experiments that describe the distribution of the time intervals between two consecutive enzymatically catalysed reactions. Noticeably, this feature allows some types of enzyme reactions to be modelled as non-Markovian processes. Conclusions We show that our methodology makes it possible to obtain accurate models of enzymatic reactions that, in specific cases, fit experimental data better than the corresponding Markovian models. PMID:26051249
Modeling pore collapse and chemical reactions in shock-loaded HMX crystals
NASA Astrophysics Data System (ADS)
Austin, Ryan; Barton, Nathan; Howard, William; Fried, Laurence
2013-06-01
The collapse of micron-sized pores in crystalline high explosives is the primary route to initiating thermal decomposition reactions under shock wave loading. Given the difficulty of resolving such processes in experiments, it is useful to study pore collapse using numerical simulation. A significant challenge that is encountered in such calculations is accounting for anisotropic mechanical responses and the effects of highly exothermic chemical reactions. In this work, we focus on simulating the shock-wave-induced collapse of a single pore in crystalline HMX using a multiphysics finite element code (ALE3D). The constitutive model set includes a crystal-mechanics-based model of thermoelasto-viscoplasticity and a single-step decomposition reaction with empirically determined kinetics. The model is exercised for shock stresses up to ~10 GPa to study the localization of energy about the collapsing pore and the early stages of reaction initiation. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 (LLNL-ABS-618941).
A Generic Microdisturbanace Transmissibility Model For Reaction Wheels
NASA Astrophysics Data System (ADS)
Penate Castro, Jose; Seiler, Rene
2012-07-01
The increasing demand for space missions with high- precision pointing requirements for their payload instruments is underlining the importance of studying the impact of micro-level disturbances on the overall performance of spacecraft. For example, a satellite with an optical telescope taking high-resolution images might be very sensitive to perturbations, generated by moving equipment and amplified by the structure of the equipment itself as well as that of the host spacecraft that is accommodating both, the sources of mechanical disturbances and sensitive payload instruments. One of the major sources of mechanical disturbances inside a satellite may be found with reaction wheels. For investigation of their disturbance generation and propagation characteristics, a finite element model with parametric geometry definition has been developed. The model covers the main structural features of typical reaction wheel assemblies and can be used for a transmissibility representation of the equipment. With the parametric geometry definition approach, a wide range of different reaction wheel types and sizes can be analysed, without the need for (re-)defining an individual reaction wheel configuration from scratch. The reaction wheel model can be combined with a finite element model of the spacecraft structure and the payload for an end-to-end modelling and simulation of the microdisturbance generation and propagation. The finite element model has been generated in Patran® Command Language (PCL), which provides a powerful and time-efficient way to change parameters in the model, for creating a new or modifying an existing geometry, without requiring comprehensive manual interactions in the modelling pre-processor. As part of the overall modelling approach, a tailored structural model of the mechanical ball bearings has been implemented, which is one of the more complex problems to deal with, among others, due to the anisotropic stiffness and damping characteristics
Calibration of Complex Subsurface Reaction Models Using a Surrogate-Model Approach
Application of model assessment techniques to complex subsurface reaction models involves numerous difficulties, including non-trivial model selection, parameter non-uniqueness, and excessive computational burden. To overcome these difficulties, this study introduces SAMM (Simult...
Watanabe, Y. Abe, S.
2014-06-15
Terrestrial neutron-induced soft errors in MOSFETs from a 65 nm down to a 25 nm design rule are analyzed by means of multi-scale Monte Carlo simulation using the PHITS-HyENEXSS code system. Nuclear reaction models implemented in PHITS code are validated by comparisons with experimental data. From the analysis of calculated soft error rates, it is clarified that secondary He and H ions provide a major impact on soft errors with decreasing critical charge. It is also found that the high energy component from 10 MeV up to several hundreds of MeV in secondary cosmic-ray neutrons has the most significant source of soft errors regardless of design rule.
Modeling the Reaction of Fe Atoms with CCl4
Camaioni, Donald M.; Ginovska, Bojana; Dupuis, Michel
2009-01-05
The reaction of zero-valent iron with carbon tetrachloride (CCl4) in gas phase was studied using density functional theory. Temperature programmed desorption experiments over a range of Fe and CCl4 coverages on a FeO(111) surface, demonstrate a rich surface chemistry with several reaction products (C2Cl4, C2Cl6, OCCl2, CO, FeCl2, FeCl3) observed. The reactivity of Fe and CCl4 was studied under three stoichiometries, one Fe with one CCl4, one Fe with two CCl4 molecules and two Fe with one CCl4, modeling the environment of the experimental work. The electronic structure calculations give insight into the reactions leading to the experimentally observed products and suggest that novel Fe-C-Cl containing species are important intermediates in these reactions. The intermediate complexes are formed in highly exothermic reactions, in agreement with the experimentally observed reactivity with the surface at low temperature (30 K). This initial survey of the reactivity of Fe with CCl4 identifies some potential reaction pathways that are important in the effort to use Fe nano-particles to differentiate harmful pathways that lead to the formation of contaminants like chloroform (CHCl3) from harmless pathways that lead to products such as formate (HCO2-) or carbon oxides in water and soil. The Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.
General Description of Fission Observables: GEF Model Code
NASA Astrophysics Data System (ADS)
Schmidt, K.-H.; Jurado, B.; Amouroux, C.; Schmitt, C.
2016-01-01
The GEF ("GEneral description of Fission observables") model code is documented. It describes the observables for spontaneous fission, neutron-induced fission and, more generally, for fission of a compound nucleus from any other entrance channel, with given excitation energy and angular momentum. The GEF model is applicable for a wide range of isotopes from Z = 80 to Z = 112 and beyond, up to excitation energies of about 100 MeV. The results of the GEF model are compared with fission barriers, fission probabilities, fission-fragment mass- and nuclide distributions, isomeric ratios, total kinetic energies, and prompt-neutron and prompt-gamma yields and energy spectra from neutron-induced and spontaneous fission. Derived properties of delayed neutrons and decay heat are also considered. The GEF model is based on a general approach to nuclear fission that explains a great part of the complex appearance of fission observables on the basis of fundamental laws of physics and general properties of microscopic systems and mathematical objects. The topographic theorem is used to estimate the fission-barrier heights from theoretical macroscopic saddle-point and ground-state masses and experimental ground-state masses. Motivated by the theoretically predicted early localisation of nucleonic wave functions in a necked-in shape, the properties of the relevant fragment shells are extracted. These are used to determine the depths and the widths of the fission valleys corresponding to the different fission channels and to describe the fission-fragment distributions and deformations at scission by a statistical approach. A modified composite nuclear-level-density formula is proposed. It respects some features in the superfluid regime that are in accordance with new experimental findings and with theoretical expectations. These are a constant-temperature behaviour that is consistent with a considerably increased heat capacity and an increased pairing condensation energy that is
Model hydrocracking reactions over monometallic and bimetallic dispersed catalysts
Schmidt, E.; Song, C.
1994-12-31
Coal liquefaction involves the cleavage of methylene and dimethylene bridges connecting polycyclic aromatic units. The selected compound for model reactions is 4-(1-naphthylmethyl)bibenzyl (NMBB). This work describes the synthesis and screening of several metallic complex precursors as dispersed catalysts for hydrocracking of NMBB.
Wampler, William R.; Myers, Samuel M.
2014-02-01
A model is presented for recombination of charge carriers at displacement damage in gallium arsenide, which includes clustering of the defects in atomic displacement cascades produced by neutron or ion irradiation. The carrier recombination model is based on an atomistic description of capture and emission of carriers by the defects with time evolution resulting from the migration and reaction of the defects. The physics and equations on which the model is based are presented, along with details of the numerical methods used for their solution. The model uses a continuum description of diffusion, field-drift and reaction of carriers and defects within a representative spherically symmetric cluster. The initial radial defect profiles within the cluster were chosen through pair-correlation-function analysis of the spatial distribution of defects obtained from the binary-collision code MARLOWE, using recoil energies for fission neutrons. Charging of the defects can produce high electric fields within the cluster which may influence transport and reaction of carriers and defects, and which may enhance carrier recombination through band-to-trap tunneling. Properties of the defects are discussed and values for their parameters are given, many of which were obtained from density functional theory. The model provides a basis for predicting the transient response of III-V heterojunction bipolar transistors to pulsed neutron irradiation.
Cohabitation reaction-diffusion model for virus focal infections
NASA Astrophysics Data System (ADS)
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.
Identification of dynamical models of chemical reaction networks
NASA Astrophysics Data System (ADS)
Haber, Aleksandar
Current first-principles models of complex chemistry, such as combustion reaction networks, often give inaccurate predictions of the time variation of chemical species. Moreover, the high complexity and dimensionality of these models render them impractical for real-time prediction and control of chemical network processes. These limitations have motivated us to search for an alternative paradigm that is able to both identify the correct model from the observed dynamical data and reduce complexity while preserving the underlying network structure. In this talk, I will present one such modeling paradigm under the scenarios of complete and incomplete observability of the dynamics. The proposed approach is applicable to combustion chemistry and a range of other chemical reaction networks. Research supported by ARO Grant W911NF-14-1-0359.
The non-power model of the genetic code: a paradigm for interpreting genomic information.
Gonzalez, Diego Luis; Giannerini, Simone; Rosa, Rodolfo
2016-03-13
In this article, we present a mathematical framework based on redundant (non-power) representations of integer numbers as a paradigm for the interpretation of genomic information. The core of the approach relies on modelling the degeneracy of the genetic code. The model allows one to explain many features and symmetries of the genetic code and to uncover hidden symmetries. Also, it provides us with new tools for the analysis of genomic sequences. We review briefly three main areas: (i) the Euplotid nuclear code, (ii) the vertebrate mitochondrial code, and (iii) the main coding/decoding strategies used in the three domains of life. In every case, we show how the non-power model is a natural unified framework for describing degeneracy and deriving sound biological hypotheses on protein coding. The approach is rooted on number theory and group theory; nevertheless, we have kept the technical level to a minimum by focusing on key concepts and on the biological implications. PMID:26857679
A nonlocal electron conduction model for multidimensional radiation hydrodynamics codes
NASA Astrophysics Data System (ADS)
Schurtz, G. P.; Nicolaï, Ph. D.; Busquet, M.
2000-10-01
Numerical simulation of laser driven Inertial Confinement Fusion (ICF) related experiments require the use of large multidimensional hydro codes. Though these codes include detailed physics for numerous phenomena, they deal poorly with electron conduction, which is the leading energy transport mechanism of these systems. Electron heat flow is known, since the work of Luciani, Mora, and Virmont (LMV) [Phys. Rev. Lett. 51, 1664 (1983)], to be a nonlocal process, which the local Spitzer-Harm theory, even flux limited, is unable to account for. The present work aims at extending the original formula of LMV to two or three dimensions of space. This multidimensional extension leads to an equivalent transport equation suitable for easy implementation in a two-dimensional radiation-hydrodynamic code. Simulations are presented and compared to Fokker-Planck simulations in one and two dimensions of space.
Physical Model for the Evolution of the Genetic Code
NASA Astrophysics Data System (ADS)
Yamashita, Tatsuro; Narikiyo, Osamu
2011-12-01
Using the shape space of codons and tRNAs we give a physical description of the genetic code evolution on the basis of the codon capture and ambiguous intermediate scenarios in a consistent manner. In the lowest dimensional version of our description, a physical quantity, codon level is introduced. In terms of the codon levels two scenarios are typically classified into two different routes of the evolutional process. In the case of the ambiguous intermediate scenario we perform an evolutional simulation implemented cost selection of amino acids and confirm a rapid transition of the code change. Such rapidness reduces uncomfortableness of the non-unique translation of the code at intermediate state that is the weakness of the scenario. In the case of the codon capture scenario the survival against mutations under the mutational pressure minimizing GC content in genomes is simulated and it is demonstrated that cells which experience only neutral mutations survive.
NASA Astrophysics Data System (ADS)
Zhang, F.; Parker, J. C.; Gu, B.; Luo, W.; Brooks, S. C.; Spalding, B. P.; Jardine, P. M.; Watson, D. B.
2007-12-01
This study investigates geochemical reactions during titration of contaminated soil and groundwater at the Oak Ridge Reservation in eastern Tennessee. The soils and groundwater exhibits low pH and high concentrations of aluminum, calcium, magnesium, manganese, various trace metals such as nickel and cobalt, and radionuclides such as uranium and technetium. The mobility of many of the contaminant species diminishes with increasing pH. However, base additions to increase pH are strongly buffered by various precipitation/dissolution and adsorption/desorption reactions. The ability to predict acid-base behavior and associated geochemical effects is thus critical to evaluate remediation performance of pH manipulation strategies. This study was undertaken to develop a practical but generally applicable geochemical model to predict aqueous and solid-phase speciation during soil and groundwater titration. To model titration in the presence of aquifer solids, an approach proposed by Spalding and Spalding (2001) was utilized, which treats aquifer solids as a polyprotic acid. Previous studies have shown that Fe and Al-oxyhydroxides strongly sorb dissolved Ni, U and Tc species. In this study, since the total Fe concentration is much smaller than that of Al, only ion exchange reactions associated with Al hydroxides are considered. An equilibrium reaction model that includes aqueous complexation, precipitation, ion exchange, and soil buffering reactions was developed and implemented in the code HydroGeoChem 5.0 (HGC5). Comparison of model results with experimental titration curves for contaminated groundwater alone and for soil- water systems indicated close agreement. This study is expected to facilitate field-scale modeling of geochemical processes under conditions with highly variable pH to develop practical methods to control contaminant mobility at geochemically complex sites.
Hydrodynamic Reaction Model of a Spouted Bed Electrolytic Reactor
NASA Astrophysics Data System (ADS)
Alireza Shirvanian, Pezhman; Calo, Joseph
2002-08-01
An Eulerian model is presented that has been developed to describe the hydrodynamics, mass transfer, and metal ion reduction mass transfer in a cylindrical, spouted bed electrolytic reactor. Appropriate boundary conditions are derived from kinetic theory and reaction kinetics for the hydrodynamics and mass transfer and reaction on the cathodic conical bottom of the reactor, respectively. This study was undertaken as a part of a project focused on the development of a Spouted Bed Electrolytic Reactor (SBER) for metals recovery. The results presented here include the effect of particle loading, inlet jet velocity, Solution pH, and temperature on void fraction distribution, pressure drop, particles recirculation rate, and metal recovery rate.
Error-correcting code on a cactus: A solvable model
NASA Astrophysics Data System (ADS)
Vicente, R.; Saad, D.; Kabashima, Y.
2000-09-01
An exact solution to a family of parity check error-correcting codes is provided by mapping the problem onto a Husimi cactus. The solution obtained in the thermodynamic limit recovers the replica-symmetric theory results and provides a very good approximation to finite systems of moderate size. The probability propagation decoding algorithm emerges naturally from the analysis. A phase transition between decoding success and failure phases is found to coincide with an information-theoretic upper bound. The method is employed to compare Gallager and MN codes.
On the validation of a code and a turbulence model appropriate to circulation control airfoils
NASA Technical Reports Server (NTRS)
Viegas, J. R.; Rubesin, M. W.; Maccormack, R. W.
1988-01-01
A computer code for calculating flow about a circulation control airfoil within a wind tunnel test section has been developed. This code is being validated for eventual use as an aid to design such airfoils. The concept of code validation being used is explained. The initial stages of the process have been accomplished. The present code has been applied to a low-subsonic, 2-D flow about a circulation control airfoil for which extensive data exist. Two basic turbulence models and variants thereof have been successfully introduced into the algorithm, the Baldwin-Lomax algebraic and the Jones-Launder two-equation models of turbulence. The variants include adding a history of the jet development for the algebraic model and adding streamwise curvature effects for both models. Numerical difficulties and difficulties in the validation process are discussed. Turbulence model and code improvements to proceed with the validation process are also discussed.
Computer model of crossed-field devices using moving wavelength codes
McDowell, H.L.
1996-12-31
DECFA and DEMAG are moving wavelength, particle in cell codes for modeling crossed-field amplifiers (CFAs) and magnetrons. The codes model the interaction between a single traveling wave on a smooth anode surface and the space charge in crossed electric and magnetic fields. The detailed anode vane tip geometry is not included in the model. Periodic boundary conditions are imposed on the sides of the moving interaction wavelength thereby imposing the wave periodicity on the solution. In spite of the assumptions involved, the codes successfully model the performance of many existing CFAs and magnetrons. Correlation of computer model and experimental results will be presented for typical devices. The only failures of the codes to correlate with device performance have occurred for small gap anode vane tip geometries which degrade the efficiency of electron collection. To avoid such possibilities, the simulation codes need to be supplemented with trajectory tracing studies of electrons between anode vanes. Results of such studies will be presented.
Spatiotemporal patterns in a reaction-diffusion model with the Degn-Harrison reaction scheme
NASA Astrophysics Data System (ADS)
Peng, Rui; Yi, Feng-qi; Zhao, Xiao-qiang
Spatial and temporal patterns generated in ecological and chemical systems have become a central object of research in recent decades. In this work, we are concerned with a reaction-diffusion model with the Degn-Harrison reaction scheme, which accounts for the qualitative feature of the respiratory process in a Klebsiella aerogenes bacterial culture. We study the global stability of the constant steady state, existence and nonexistence of nonconstant steady states as well as the Hopf and steady state bifurcations. In particular, our results show the existence of Turing patterns and inhomogeneous periodic oscillatory patterns while the system parameters are all spatially homogeneous. These results also exhibit the critical role of the system parameters in leading to the formation of spatiotemporal patterns.
Soo Yean, Cheryl Yeap; Selva Raju, Kishanraj; Xavier, Rathinam; Subramaniam, Sreeramanan; Gopinath, Subash C. B.; Chinni, Suresh V.
2016-01-01
Non-protein coding RNA (npcRNA) is a functional RNA molecule that is not translated into a protein. Bacterial npcRNAs are structurally diversified molecules, typically 50–200 nucleotides in length. They play a crucial physiological role in cellular networking, including stress responses, replication and bacterial virulence. In this study, by using an identified npcRNA gene (Sau-02) in Methicillin-resistant Staphylococcus aureus (MRSA), we identified the Gram-positive bacteria S. aureus. A Sau-02-mediated monoplex Polymerase Chain Reaction (PCR) assay was designed that displayed high sensitivity and specificity. Fourteen different bacteria and 18 S. aureus strains were tested, and the results showed that the Sau-02 gene is specific to S. aureus. The detection limit was tested against genomic DNA from MRSA and was found to be ~10 genome copies. Further, the detection was extended to whole-cell MRSA detection, and we reached the detection limit with two bacteria. The monoplex PCR assay demonstrated in this study is a novel detection method that can replicate other npcRNA-mediated detection assays. PMID:27367909
Simple model for lambda-doublet propensities in bimolecular reactions
NASA Technical Reports Server (NTRS)
Bronikowski, Michael J.; Zare, Richard N.
1990-01-01
A simple geometric model is presented to account for lambda-doublet propensities in bimolecular reactions A + BC - AB + C. It applies to reactions in which AB is formed in a pi state, and in which the unpaired molecular orbital responsible for lambda-doubling arises from breaking the B-C bond. The lambda-doublet population ratio is predicted to be 2:1 provided that: (1) the motion of A in the transition state determines the plane of rotation of AB; (2) the unpaired pi orbital lying initially along the B-C bond may be resolved into a projection onto the AB plane of rotation and a projection perpendicular to this plane; (3) there is no preferred geometry for dissociation of ABC. The 2:1 lambda-doublet ratio is the 'unconstrained dynamics prior' lambda-doublet distribution for such reactions.
Fluid dynamic modeling of nano-thermite reactions
NASA Astrophysics Data System (ADS)
Martirosyan, Karen S.; Zyskin, Maxim; Jenkins, Charles M.; Yuki Horie, Yasuyuki
2014-03-01
This paper presents a direct numerical method based on gas dynamic equations to predict pressure evolution during the discharge of nanoenergetic materials. The direct numerical method provides for modeling reflections of the shock waves from the reactor walls that generates pressure-time fluctuations. The results of gas pressure prediction are consistent with the experimental evidence and estimates based on the self-similar solution. Artificial viscosity provides sufficient smoothing of shock wave discontinuity for the numerical procedure. The direct numerical method is more computationally demanding and flexible than self-similar solution, in particular it allows study of a shock wave in its early stage of reaction and allows the investigation of "slower" reactions, which may produce weaker shock waves. Moreover, numerical results indicate that peak pressure is not very sensitive to initial density and reaction time, providing that all the material reacts well before the shock wave arrives at the end of the reactor.
Classic and contemporary approaches to modeling biochemical reactions
Chen, William W.; Niepel, Mario; Sorger, Peter K.
2010-01-01
Recent interest in modeling biochemical networks raises questions about the relationship between often complex mathematical models and familiar arithmetic concepts from classical enzymology, and also about connections between modeling and experimental data. This review addresses both topics by familiarizing readers with key concepts (and terminology) in the construction, validation, and application of deterministic biochemical models, with particular emphasis on a simple enzyme-catalyzed reaction. Networks of coupled ordinary differential equations (ODEs) are the natural language for describing enzyme kinetics in a mass action approximation. We illustrate this point by showing how the familiar Briggs-Haldane formulation of Michaelis-Menten kinetics derives from the outer (or quasi-steady-state) solution of a dynamical system of ODEs describing a simple reaction under special conditions. We discuss how parameters in the Michaelis-Menten approximation and in the underlying ODE network can be estimated from experimental data, with a special emphasis on the origins of uncertainty. Finally, we extrapolate from a simple reaction to complex models of multiprotein biochemical networks. The concepts described in this review, hitherto of interest primarily to practitioners, are likely to become important for a much broader community of cellular and molecular biologists attempting to understand the promise and challenges of “systems biology” as applied to biochemical mechanisms. PMID:20810646
Modelling biochemical reaction systems by stochastic differential equations with reflection.
Niu, Yuanling; Burrage, Kevin; Chen, Luonan
2016-05-01
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. PMID:26920245
The Shell-Model Code NuShellX@MSU
Brown, B.A.; Rae, W.D.M.
2014-06-15
Use of the code NuShellX@MSU is outlined. It connects to the ENSDF data files for automatic comparisons to energy level data. Operator overlaps provide predictions for spectroscopic factors, two-nucleon transfer amplitudes, nuclear moments, gamma decay and beta decay.
The APS SASE FEL : modeling and code comparison.
Biedron, S. G.
1999-04-20
A self-amplified spontaneous emission (SASE) free-electron laser (FEL) is under construction at the Advanced Photon Source (APS). Five FEL simulation codes were used in the design phase: GENESIS, GINGER, MEDUSA, RON, and TDA3D. Initial comparisons between each of these independent formulations show good agreement for the parameters of the APS SASE FEL.
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.
A model study of sequential enzyme reactions and electrostatic channeling
NASA Astrophysics Data System (ADS)
Eun, Changsun; Kekenes-Huskey, Peter M.; Metzger, Vincent T.; McCammon, J. Andrew
2014-03-01
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.
The modeling of core melting and in-vessel corium relocation in the APRIL code
Kim. S.W.; Podowski, M.Z.; Lahey, R.T.
1995-09-01
This paper is concerned with the modeling of severe accident phenomena in boiling water reactors (BWR). New models of core melting and in-vessel corium debris relocation are presented, developed for implementation in the APRIL computer code. The results of model testing and validations are given, including comparisons against available experimental data and parametric/sensitivity studies. Also, the application of these models, as parts of the APRIL code, is presented to simulate accident progression in a typical BWR reactor.
A predictive transport modeling code for ICRF-heated tokamaks
Phillips, C.K.; Hwang, D.Q. . Plasma Physics Lab.); Houlberg, W.; Attenberger, S.; Tolliver, J.; Hively, L. )
1992-02-01
In this report, a detailed description of the physic included in the WHIST/RAZE package as well as a few illustrative examples of the capabilities of the package will be presented. An in depth analysis of ICRF heating experiments using WHIST/RAZE will be discussed in a forthcoming report. A general overview of philosophy behind the structure of the WHIST/RAZE package, a summary of the features of the WHIST code, and a description of the interface to the RAZE subroutines are presented in section 2 of this report. Details of the physics contained in the RAZE code are examined in section 3. Sample results from the package follow in section 4, with concluding remarks and a discussion of possible improvements to the package discussed in section 5.
Recent developments in DYNSUB: New models, code optimization and parallelization
Daeubler, M.; Trost, N.; Jimenez, J.; Sanchez, V.
2013-07-01
DYNSUB is a high-fidelity coupled code system consisting of the reactor simulator DYN3D and the sub-channel code SUBCHANFLOW. It describes nuclear reactor core behavior with pin-by-pin resolution for both steady-state and transient scenarios. In the course of the coupled code system's active development, super-homogenization (SPH) and generalized equivalence theory (GET) discontinuity factors may be computed with and employed in DYNSUB to compensate pin level homogenization errors. Because of the largely increased numerical problem size for pin-by-pin simulations, DYNSUB has bene fitted from HPC techniques to improve its numerical performance. DYNSUB's coupling scheme has been structurally revised. Computational bottlenecks have been identified and parallelized for shared memory systems using OpenMP. Comparing the elapsed time for simulating a PWR core with one-eighth symmetry under hot zero power conditions applying the original and the optimized DYNSUB using 8 cores, overall speed up factors greater than 10 have been observed. The corresponding reduction in execution time enables a routine application of DYNSUB to study pin level safety parameters for engineering sized cases in a scientific environment. (authors)
NASA Technical Reports Server (NTRS)
Chen, Y. S.; Farmer, R. C.
1992-01-01
A particulate two-phase flow CFD model was developed based on the FDNS code which is a pressure based predictor plus multi-corrector Navier-Stokes flow solver. Turbulence models with compressibility correction and the wall function models were employed as submodels. A finite-rate chemistry model was used for reacting flow simulation. For particulate two-phase flow simulations, a Eulerian-Lagrangian solution method using an efficient implicit particle trajectory integration scheme was developed in this study. Effects of particle-gas reaction and particle size change to agglomeration or fragmentation were not considered in this investigation. At the onset of the present study, a two-dimensional version of FDNS which had been modified to treat Lagrangian tracking of particles (FDNS-2DEL) had already been written and was operational. The FDNS-2DEL code was too slow for practical use, mainly because it had not been written in a form amenable to vectorization on the Cray, nor was the full three-dimensional form of FDNS utilized. The specific objective of this study was to reorder to calculations into long single arrays for automatic vectorization on the Cray and to implement the full three-dimensional version of FDNS to produce the FDNS-3DEL code. Since the FDNS-2DEL code was slow, a very limited number of test cases had been run with it. This study was also intended to increase the number of cases simulated to verify and improve, as necessary, the particle tracking methodology coded in FDNS.
NASA Astrophysics Data System (ADS)
Chen, Y. S.; Farmer, R. C.
1992-04-01
A particulate two-phase flow CFD model was developed based on the FDNS code which is a pressure based predictor plus multi-corrector Navier-Stokes flow solver. Turbulence models with compressibility correction and the wall function models were employed as submodels. A finite-rate chemistry model was used for reacting flow simulation. For particulate two-phase flow simulations, a Eulerian-Lagrangian solution method using an efficient implicit particle trajectory integration scheme was developed in this study. Effects of particle-gas reaction and particle size change to agglomeration or fragmentation were not considered in this investigation. At the onset of the present study, a two-dimensional version of FDNS which had been modified to treat Lagrangian tracking of particles (FDNS-2DEL) had already been written and was operational. The FDNS-2DEL code was too slow for practical use, mainly because it had not been written in a form amenable to vectorization on the Cray, nor was the full three-dimensional form of FDNS utilized. The specific objective of this study was to reorder to calculations into long single arrays for automatic vectorization on the Cray and to implement the full three-dimensional version of FDNS to produce the FDNS-3DEL code. Since the FDNS-2DEL code was slow, a very limited number of test cases had been run with it. This study was also intended to increase the number of cases simulated to verify and improve, as necessary, the particle tracking methodology coded in FDNS.
A model reduction method for biochemical reaction networks
2014-01-01
Background In this paper we propose a model reduction method for biochemical reaction networks governed by a variety of reversible and irreversible enzyme kinetic rate laws, including reversible Michaelis-Menten and Hill kinetics. The method proceeds by a stepwise reduction in the number of complexes, defined as the left and right-hand sides of the reactions in the network. It is based on the Kron reduction of the weighted Laplacian matrix, which describes the graph structure of the complexes and reactions in the network. It does not rely on prior knowledge of the dynamic behaviour of the network and hence can be automated, as we demonstrate. The reduced network has fewer complexes, reactions, variables and parameters as compared to the original network, and yet the behaviour of a preselected set of significant metabolites in the reduced network resembles that of the original network. Moreover the reduced network largely retains the structure and kinetics of the original model. Results We apply our method to a yeast glycolysis model and a rat liver fatty acid beta-oxidation model. When the number of state variables in the yeast model is reduced from 12 to 7, the difference between metabolite concentrations in the reduced and the full model, averaged over time and species, is only 8%. Likewise, when the number of state variables in the rat-liver beta-oxidation model is reduced from 42 to 29, the difference between the reduced model and the full model is 7.5%. Conclusions The method has improved our understanding of the dynamics of the two networks. We found that, contrary to the general disposition, the first few metabolites which were deleted from the network during our stepwise reduction approach, are not those with the shortest convergence times. It shows that our reduction approach performs differently from other approaches that are based on time-scale separation. The method can be used to facilitate fitting of the parameters or to embed a detailed model of
Diffusion-controlled reactions modeling in Geant4-DNA
NASA Astrophysics Data System (ADS)
Karamitros, M.; Luan, S.; Bernal, M. A.; Allison, J.; Baldacchino, G.; Davidkova, M.; Francis, Z.; Friedland, W.; Ivantchenko, V.; Ivantchenko, A.; Mantero, A.; Nieminem, P.; Santin, G.; Tran, H. N.; Stepan, V.; Incerti, S.
2014-10-01
Context Under irradiation, a biological system undergoes a cascade of chemical reactions that can lead to an alteration of its normal operation. There are different types of radiation and many competing reactions. As a result the kinetics of chemical species is extremely complex. The simulation becomes then a powerful tool which, by describing the basic principles of chemical reactions, can reveal the dynamics of the macroscopic system. To understand the dynamics of biological systems under radiation, since the 80s there have been on-going efforts carried out by several research groups to establish a mechanistic model that consists in describing all the physical, chemical and biological phenomena following the irradiation of single cells. This approach is generally divided into a succession of stages that follow each other in time: (1) the physical stage, where the ionizing particles interact directly with the biological material; (2) the physico-chemical stage, where the targeted molecules release their energy by dissociating, creating new chemical species; (3) the chemical stage, where the new chemical species interact with each other or with the biomolecules; (4) the biological stage, where the repairing mechanisms of the cell come into play. This article focuses on the modeling of the chemical stage. Method This article presents a general method of speeding-up chemical reaction simulations in fluids based on the Smoluchowski equation and Monte-Carlo methods, where all molecules are explicitly simulated and the solvent is treated as a continuum. The model describes diffusion-controlled reactions. This method has been implemented in Geant4-DNA. The keys to the new algorithm include: (1) the combination of a method to compute time steps dynamically with a Brownian bridge process to account for chemical reactions, which avoids costly fixed time step simulations; (2) a k-d tree data structure for quickly locating, for a given molecule, its closest reactants. The
Diffusion-controlled reactions modeling in Geant4-DNA
Karamitros, M.; Luan, S.; Bernal, M.A.; Allison, J.; Baldacchino, G.; Davidkova, M.; Francis, Z.; Friedland, W.; Ivantchenko, V.; Ivantchenko, A.; Mantero, A.; Nieminem, P.; Santin, G.; Tran, H.N.; Stepan, V.; Incerti, S.
2014-10-01
Context Under irradiation, a biological system undergoes a cascade of chemical reactions that can lead to an alteration of its normal operation. There are different types of radiation and many competing reactions. As a result the kinetics of chemical species is extremely complex. The simulation becomes then a powerful tool which, by describing the basic principles of chemical reactions, can reveal the dynamics of the macroscopic system. To understand the dynamics of biological systems under radiation, since the 80s there have been on-going efforts carried out by several research groups to establish a mechanistic model that consists in describing all the physical, chemical and biological phenomena following the irradiation of single cells. This approach is generally divided into a succession of stages that follow each other in time: (1) the physical stage, where the ionizing particles interact directly with the biological material; (2) the physico-chemical stage, where the targeted molecules release their energy by dissociating, creating new chemical species; (3) the chemical stage, where the new chemical species interact with each other or with the biomolecules; (4) the biological stage, where the repairing mechanisms of the cell come into play. This article focuses on the modeling of the chemical stage. Method This article presents a general method of speeding-up chemical reaction simulations in fluids based on the Smoluchowski equation and Monte-Carlo methods, where all molecules are explicitly simulated and the solvent is treated as a continuum. The model describes diffusion-controlled reactions. This method has been implemented in Geant4-DNA. The keys to the new algorithm include: (1) the combination of a method to compute time steps dynamically with a Brownian bridge process to account for chemical reactions, which avoids costly fixed time step simulations; (2) a k–d tree data structure for quickly locating, for a given molecule, its closest reactants. The
Joshua J. Cogliati; Abderrafi M. Ougouag
2006-10-01
A comprehensive, high fidelity model for pebble flow has been developed and embodied in the PEBBLES computer code. In this paper, a description of the physical artifacts included in the model is presented and some results from using the computer code for predicting the features of pebble flow and packing in a realistic pebble bed reactor design are shown. The sensitivity of models to various physical parameters is also discussed.
Stochastic model of homogeneous coding and latent periodicity in DNA sequences.
Chaley, Maria; Kutyrkin, Vladimir
2016-02-01
The concept of latent triplet periodicity in coding DNA sequences which has been earlier extensively discussed is confirmed in the result of analysis of a number of eukaryotic genomes, where latent periodicity of a new type, called profile periodicity, is recognized in the CDSs. Original model of Stochastic Homogeneous Organization of Coding (SHOC-model) in textual string is proposed. This model explains the existence of latent profile periodicity and regularity in DNA sequences. PMID:26656186
Addressing Hate Speech and Hate Behaviors in Codes of Conduct: A Model for Public Institutions.
ERIC Educational Resources Information Center
Neiger, Jan Alan; Palmer, Carolyn; Penney, Sophie; Gehring, Donald D.
1998-01-01
As part of a larger study, researchers collected campus codes prohibiting hate crimes, which were then reviewed to determine whether the codes presented constitutional problems. Based on this review, the authors develop and present a model policy that is content neutral and does not use language that could be viewed as unconstitutionally vague or…
ERIC Educational Resources Information Center
Blozis, Shelley A.; Cho, Young Il
2008-01-01
The coding of time in latent curve models has been shown to have important implications in the interpretation of growth parameters. Centering time is often done to improve interpretation but may have consequences for estimated parameters. This article studies the effects of coding and centering time when there is interindividual heterogeneity in…
Turing instability in reaction-diffusion models on complex networks
NASA Astrophysics Data System (ADS)
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.
Constraining kinetic rates of mineral reactions using reactive transport models
NASA Astrophysics Data System (ADS)
Bolton, E. W.; Wang, Z.; Ague, J.; Bercovici, D.; Cai, Z.; Karato, S.; Oristaglio, M. L.; Qiu, L.
2012-12-01
We use a reactive transport model to better understand results of experiments to obtain kinetic rates of mineral reactions in closed systems. Closed system experiments pose special challenges in that secondary minerals may form that modify the fluid composition evolution and may grow on the dissolving minerals thus armoring the surface. Even so, such closed system experiments provide critical data for what minerals would actually form in field applications and how coupled dissolution and precipitation mineral reactions are strongly linked. Comparing to experimental observations can test the reactive transport model, and the experimental observations can be better understood by comparing the results to the modeling. We apply a 0D end member of the model to understand the dissolution of single crystals of forsterite in a variety of settings (low pH, high pH, or NaHCO3 initial fluids, at 100 C and 1 bar, or 200 C and 150 bar). Depending on the initial conditions, we observe the precipitation of talc, brucite, amorphous silica, chrysotile, or magnesite, in various combinations. We compare simulation results to fluid compositions and the presence of secondary minerals experimentally sampled at various times. Insight from the simulations helped create an inverse model to extract the rates of forsterite dissolution and to create a simple forward model useful for exploring the influence of system size, secondary mineral surface areas, etc. Our reactive transport model allows secondary minerals to armor the forsterite surface, which can strongly decrease the dissolution rate as the system evolves. Tuning our model with experimentally derived rates and assuring relevant processes are included so as to reproduce experimental observations is necessary before upscaling to heterogeneous field conditions. The reactive transport model will be used for field-scale sequestration simulations and coupled with a geomechanical model that includes the influence of deformation.
Mathematical modelling of diffusion and reaction in blocked zeolite catalysts
Sundaresan, S.; Hall, C.K.
1985-01-01
A mathematical model for diffusion and reaction in blocked zeolites is developed which takes into account nonidealities arising from interaction between sorbed molecules as well as the effect of pore and surface blocking. The model combines a microscopic approach, in which expressions for chemical potential and diffusive fluxes are calculated within the lattice-gas framework, with the more traditional continuum approach which takes into account the effect of surface blocking. The effect of pore blocking on the diffusive fluxes is accounted for through an effective medium approximation.
Amphoteric reactions of supercritical water with coal models
Horiuchi, A.K.; Fish, H.T.; Mikita, M.A.
1988-01-01
For the past several years this laboratory has been studying water assisted coal liquefaction. Initial experiments were designed to determine whether water could replace all or part of the donor solvent in coal liquefaction. More recent work has focused upon the chemical reactions of coal models in supercritical water. For the past year efforts have centered upon the study of two distinct coal model compound systems (bibenzyls and benzyl phenyl ethers) with water under liquefaction conditions. This research is intended to further evaluate the chemical role of water above its critical temperature in the conversion of coal to a liquefaction product. Results are discussed.
A velocity-dependent anomalous radial transport model for (2-D, 2-V) kinetic transport codes
NASA Astrophysics Data System (ADS)
Bodi, Kowsik; Krasheninnikov, Sergei; Cohen, Ron; Rognlien, Tom
2008-11-01
Plasma turbulence constitutes a significant part of radial plasma transport in magnetically confined plasmas. This turbulent transport is modeled in the form of anomalous convection and diffusion coefficients in fluid transport codes. There is a need to model the same in continuum kinetic edge codes [such as the (2-D, 2-V) transport version of TEMPEST, NEO, and the code being developed by the Edge Simulation Laboratory] with non-Maxwellian distributions. We present an anomalous transport model with velocity-dependent convection and diffusion coefficients leading to a diagonal transport matrix similar to that used in contemporary fluid transport models (e.g., UEDGE). Also presented are results of simulations corresponding to radial transport due to long-wavelength ExB turbulence using a velocity-independent diffusion coefficient. A BGK collision model is used to enable comparison with fluid transport codes.
A chain reaction approach to modelling gene pathways.
Cheng, Gary C; Chen, Dung-Tsa; Chen, James J; Soong, Seng-Jaw; Lamartiniere, Coral; Barnes, Stephen
2012-08-01
BACKGROUND: Of great interest in cancer prevention is how nutrient components affect gene pathways associated with the physiological events of puberty. Nutrient-gene interactions may cause changes in breast or prostate cells and, therefore, may result in cancer risk later in life. Analysis of gene pathways can lead to insights about nutrient-gene interactions and the development of more effective prevention approaches to reduce cancer risk. To date, researchers have relied heavily upon experimental assays (such as microarray analysis, etc.) to identify genes and their associated pathways that are affected by nutrient and diets. However, the vast number of genes and combinations of gene pathways, coupled with the expense of the experimental analyses, has delayed the progress of gene-pathway research. The development of an analytical approach based on available test data could greatly benefit the evaluation of gene pathways, and thus advance the study of nutrient-gene interactions in cancer prevention. In the present study, we have proposed a chain reaction model to simulate gene pathways, in which the gene expression changes through the pathway are represented by the species undergoing a set of chemical reactions. We have also developed a numerical tool to solve for the species changes due to the chain reactions over time. Through this approach we can examine the impact of nutrient-containing diets on the gene pathway; moreover, transformation of genes over time with a nutrient treatment can be observed numerically, which is very difficult to achieve experimentally. We apply this approach to microarray analysis data from an experiment which involved the effects of three polyphenols (nutrient treatments), epigallo-catechin-3-O-gallate (EGCG), genistein, and resveratrol, in a study of nutrient-gene interaction in the estrogen synthesis pathway during puberty. RESULTS: In this preliminary study, the estrogen synthesis pathway was simulated by a chain reaction model. By
A chain reaction approach to modelling gene pathways
Cheng, Gary C.; Chen, Dung-Tsa; Chen, James J.; Soong, Seng-jaw; Lamartiniere, Coral; Barnes, Stephen
2012-01-01
Background Of great interest in cancer prevention is how nutrient components affect gene pathways associated with the physiological events of puberty. Nutrient-gene interactions may cause changes in breast or prostate cells and, therefore, may result in cancer risk later in life. Analysis of gene pathways can lead to insights about nutrient-gene interactions and the development of more effective prevention approaches to reduce cancer risk. To date, researchers have relied heavily upon experimental assays (such as microarray analysis, etc.) to identify genes and their associated pathways that are affected by nutrient and diets. However, the vast number of genes and combinations of gene pathways, coupled with the expense of the experimental analyses, has delayed the progress of gene-pathway research. The development of an analytical approach based on available test data could greatly benefit the evaluation of gene pathways, and thus advance the study of nutrient-gene interactions in cancer prevention. In the present study, we have proposed a chain reaction model to simulate gene pathways, in which the gene expression changes through the pathway are represented by the species undergoing a set of chemical reactions. We have also developed a numerical tool to solve for the species changes due to the chain reactions over time. Through this approach we can examine the impact of nutrient-containing diets on the gene pathway; moreover, transformation of genes over time with a nutrient treatment can be observed numerically, which is very difficult to achieve experimentally. We apply this approach to microarray analysis data from an experiment which involved the effects of three polyphenols (nutrient treatments), epigallo-catechin-3-O-gallate (EGCG), genistein, and resveratrol, in a study of nutrient-gene interaction in the estrogen synthesis pathway during puberty. Results In this preliminary study, the estrogen synthesis pathway was simulated by a chain reaction model. By
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. PMID:21804911
Wampler, William R. Myers, Samuel M.
2015-01-28
A model is presented for recombination of charge carriers at evolving displacement damage in gallium arsenide, which includes clustering of the defects in atomic displacement cascades produced by neutron or ion irradiation. The carrier recombination model is based on an atomistic description of capture and emission of carriers by the defects with time evolution resulting from the migration and reaction of the defects. The physics and equations on which the model is based are presented, along with the details of the numerical methods used for their solution. The model uses a continuum description of diffusion, field-drift and reaction of carriers, and defects within a representative spherically symmetric cluster of defects. The initial radial defect profiles within the cluster were determined through pair-correlation-function analysis of the spatial distribution of defects obtained from the binary-collision code MARLOWE, using recoil energies for fission neutrons. Properties of the defects are discussed and values for their parameters are given, many of which were obtained from density functional theory. The model provides a basis for predicting the transient response of III-V heterojunction bipolar transistors to displacement damage from energetic particle irradiation.
NASA Astrophysics Data System (ADS)
Wampler, William R.; Myers, Samuel M.
2015-01-01
A model is presented for recombination of charge carriers at evolving displacement damage in gallium arsenide, which includes clustering of the defects in atomic displacement cascades produced by neutron or ion irradiation. The carrier recombination model is based on an atomistic description of capture and emission of carriers by the defects with time evolution resulting from the migration and reaction of the defects. The physics and equations on which the model is based are presented, along with the details of the numerical methods used for their solution. The model uses a continuum description of diffusion, field-drift and reaction of carriers, and defects within a representative spherically symmetric cluster of defects. The initial radial defect profiles within the cluster were determined through pair-correlation-function analysis of the spatial distribution of defects obtained from the binary-collision code MARLOWE, using recoil energies for fission neutrons. Properties of the defects are discussed and values for their parameters are given, many of which were obtained from density functional theory. The model provides a basis for predicting the transient response of III-V heterojunction bipolar transistors to displacement damage from energetic particle irradiation.
Higher-order ionosphere modeling for CODE's next reprocessing activities
NASA Astrophysics Data System (ADS)
Lutz, S.; Schaer, S.; Meindl, M.; Dach, R.; Steigenberger, P.
2009-12-01
CODE (the Center for Orbit Determination in Europe) is a joint venture between the Astronomical Institute of the University of Bern (AIUB, Bern, Switzerland), the Federal Office of Topography (swisstopo, Wabern, Switzerland), the Federal Agency for Cartography and Geodesy (BKG, Frankfurt am Main, Germany), and the Institut für Astronomische und Phsyikalische Geodäsie of the Technische Universität München (IAPG/TUM, Munich, Germany). It acts as one of the global analysis centers of the International GNSS Service (IGS) and participates in the first IGS reprocessing campaign, a full reanalysis of GPS data collected since 1994. For a future reanalyis of the IGS data it is planned to consider not only first-order but also higher-order ionosphere terms in the space geodetic observations. There are several works (e.g. Fritsche et al. 2005), which showed a significant and systematic influence of these effects on the analysis results. The development version of the Bernese Software used at CODE is expanded by the ability to assign additional (scaling) parameters to each considered higher-order ionosphere term. By this, each correction term can be switched on and off on normal-equation level and, moreover, the significance of each correction term may be verified on observation level for different ionosphere conditions.
A model for non-monotonic intensity coding
Nehrkorn, Johannes; Tanimoto, Hiromu; Herz, Andreas V. M.; Yarali, Ayse
2015-01-01
Peripheral neurons of most sensory systems increase their response with increasing stimulus intensity. Behavioural responses, however, can be specific to some intermediate intensity level whose particular value might be innate or associatively learned. Learning such a preference requires an adjustable trans- formation from a monotonic stimulus representation at the sensory periphery to a non-monotonic representation for the motor command. How do neural systems accomplish this task? We tackle this general question focusing on odour-intensity learning in the fruit fly, whose first- and second-order olfactory neurons show monotonic stimulus–response curves. Nevertheless, flies form associative memories specific to particular trained odour intensities. Thus, downstream of the first two olfactory processing layers, odour intensity must be re-coded to enable intensity-specific associative learning. We present a minimal, feed-forward, three-layer circuit, which implements the required transformation by combining excitation, inhibition, and, as a decisive third element, homeostatic plasticity. Key features of this circuit motif are consistent with the known architecture and physiology of the fly olfactory system, whereas alternative mechanisms are either not composed of simple, scalable building blocks or not compatible with physiological observations. The simplicity of the circuit and the robustness of its function under parameter changes make this computational motif an attractive candidate for tuneable non-monotonic intensity coding. PMID:26064666
A model for non-monotonic intensity coding.
Nehrkorn, Johannes; Tanimoto, Hiromu; Herz, Andreas V M; Yarali, Ayse
2015-05-01
Peripheral neurons of most sensory systems increase their response with increasing stimulus intensity. Behavioural responses, however, can be specific to some intermediate intensity level whose particular value might be innate or associatively learned. Learning such a preference requires an adjustable trans- formation from a monotonic stimulus representation at the sensory periphery to a non-monotonic representation for the motor command. How do neural systems accomplish this task? We tackle this general question focusing on odour-intensity learning in the fruit fly, whose first- and second-order olfactory neurons show monotonic stimulus-response curves. Nevertheless, flies form associative memories specific to particular trained odour intensities. Thus, downstream of the first two olfactory processing layers, odour intensity must be re-coded to enable intensity-specific associative learning. We present a minimal, feed-forward, three-layer circuit, which implements the required transformation by combining excitation, inhibition, and, as a decisive third element, homeostatic plasticity. Key features of this circuit motif are consistent with the known architecture and physiology of the fly olfactory system, whereas alternative mechanisms are either not composed of simple, scalable building blocks or not compatible with physiological observations. The simplicity of the circuit and the robustness of its function under parameter changes make this computational motif an attractive candidate for tuneable non-monotonic intensity coding. PMID:26064666
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.
Chemical reaction fouling model for single-phase heat transfer
Panchal, C.B.; Watkinson, A.P.
1993-08-01
A fouling model was developed on the premise that the chemical reaction for generation of precursor can take place in the bulk fluid, in the thermalboundary layer, or at the fluid/wall interface, depending upon the interactive effects of flu id dynamics, heat and mass transfer, and the controlling chemical reaction. The analysis was used to examine the experimental data for fouling deposition of polyperoxides produced by autoxidation of indene in kerosene. The effects of fluid and wall temperatures for two flow geometries were analyzed. The results showed that the relative effects of physical parameters on the fouling rate would differ for the three fouling mechanisms; therefore, it is important to identify the controlling mechanism in applying the closed-flow-loop data to industrial conditions.
Homogeneous models for mechanisms of surface reactions: Propylene ammoxidation
Chan, D.M.T.; Nugent, W.A.; Fultz, W.C.; Rose, D.C.; Tulip, T.H.
1987-04-01
The proposed active sites on the catalyst surface in heterogeneous propylene ammoxidation have been successfully modelled by structurally characterized pinacolato W(VI) tert-butylimido complexes. These compounds exist as an equilibrating mixture of amine-bis(imido) and imido-bis(amido) complexes, the position of this equilibrium is dependent on the electronic nature of the glycolate ligand. Both of the C-N bond-forming reactions proposed in recent studies by Grasselli et al. (1) have been reproduced using discrete Group VI d{sup 0} organoimido complexes under mild conditions suitable for detailed mechanistic studies. These reactions are: (1) oxidative trapping of radicals at molybdenum imido sites, and (2) migration of the allyl group from oxygen to an imido nitrogen atom.
Kinetic measurements of hydrocarbon conversion reactions on model metal surfaces.
Wilson, Jarod; Guo, Hansheng; Morales, Ricardo; Podgornov, Egor; Lee, Ilkeun; Zaera, Francisco
2007-08-01
Examples from recent studies in our laboratory are presented to illustrate the main tools available to surface scientists for the determination of the kinetics of surface reactions. Emphasis is given here to hydrocarbon conversions and studies that rely on the use of model systems, typically single crystals and controlled (ultrahigh vacuum) environments. A detailed discussion is provided on the use of temperature-programmed desorption for the determination of activation energies as well as for product identification and yield estimations. Isothermal kinetic measurements are addressed next by focusing on studies under vacuum using molecular beams and surface-sensitive spectroscopies. That is followed by a review of the usefulness of high-pressure cells and other reactor designs for the emulation of realistic catalytic conditions. Finally, an analysis of the power of isotope labeling and chemical substitutions in mechanistic research on surface reactions is presented. PMID:17637975
Modelling charge transfer reactions with the frozen density embedding formalism
Pavanello, Michele; Neugebauer, Johannes
2011-12-21
The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two {pi}-stacked nucleobase dimers of B-DNA: 5{sup '}-GG-3{sup '} and 5{sup '}-GT-3{sup '}. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionals are used the electronic couplings are grossly overestimated.
NASA Astrophysics Data System (ADS)
Freedman, V. L.; Bacon, D. H.; Saripalli, K. P.; Meyer, P. D.
2001-12-01
Precipitation and dissolution of minerals in the subsurface can cause a significant reduction in porosity and permeability by plugging pore throats in aquifer and reservoir media. Changes in these two basic properties of the medium also result in significant changes in the remaining 'derived properties' (i.e., relative permeability, fluid-fluid and fluid-solid interfacial areas, pore and particle size distributions) and the constitutive relationships among these properties. Very few published works on modeling the influence of chemical reactions and fluid flow on porosity and permeability account for the spatial and temporal changes in the hydrologic properties on flow and transport. This study reports on the development of a methodology for modeling changes in permeability of unsaturated sub-surface media due to glass and mineral precipitation and dissolution reactions using a film depositional modeling approach. The model is based on the assumption that the mineral precipitate is deposited on the pore walls as a continuous film, causing a reduction in permeability. In this study, the film depositional model is developed for a discrete pore-size distribution, which is determined using the unsaturated hydraulic properties of the porous medium. This facilitates the process of dynamically updating the unsaturated hydraulic parameters used to describe fluid flow through the media. The resulting algorithms are implemented in the multiphase, multicomponent reactive transport code STORM (Sub-surface Transport over Reactive Multiphases). The modeling approach is tested using the Hanford's Immobilized Low Activity Waste (ILAW) repository, where the low-level waste from fuel fabrication activities is being vitrified and emplaced in the sub-surface. Results from simulation of the simultaneous dissolution of low-level glassified waste and secondary mineral precipitation show that the film depositional model based on the Mualem approach reasonably predicts permeability changes
A Model for Incorporating Chemical Reactions in Mesoscale Modeling of Laser Ablation of Polymers
NASA Astrophysics Data System (ADS)
Garrison, Barbara J.; Yingling, Yaroslava G.
2004-03-01
We have developed a methodology for including effects of chemical reactions in coarse-grained computer simulations such as those that use the united atom or bead and spring approximations. The new coarse-grained chemical reaction model (CGCRM) adopts the philosophy of kinetic Monte Carlo approaches and includes a probabilistic element to predicting when reactions occur, thus obviating the need for a chemically correct interaction potential. The CGCRM uses known chemical reactions along with their probabilities and exothermicities for a specific material in order to assess the effect of chemical reactions on a physical process of interest. The reaction event in the simulation is implemented by removing the reactant molecules from the simulation and replacing them with product molecules. The position of the product molecules is carefully adjusted to make sure that the total energy change of the system corresponds to the reaction exothermicity. The CGCR model was initially implemented in simulations of laser irradiation at fluences such that there is ablation or massive removal of material. The initial reaction is photon cleavage of a chemical bond thus creating two radicals that can undergo subsequent abstraction and radical-radical recombination reactions. The talk will discuss application of the model to photoablation of PMMA. Y. G. Yingling, L. V. Zhigilei and B. J. Garrison, J. Photochemistry and Photobiology A: Chemistry, 145, 173-181 (2001); Y. G. Yingling and B. J. Garrison, Chem. Phys. Lett., 364, 237-243 (2002).
Modelling Violent Reaction Following Low Speed Impact on Confined Explosives
NASA Astrophysics Data System (ADS)
Curtis, John; Jones, Andrew; Hughes, Christopher; Reaugh, John
2011-06-01
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 LLNL High Explosive Response to Mechanical Stimulus (HERMES) material model, integrated in LS-DYNA, 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 determined in the AWE Steven Test. Axisymmetric simulations have been performed to determine the characteristics of the model. The sensitivity study included looking at the influence of friction, material strength and confinement. By comparing the experimental and calculated results, the key parameters which determine the response in this configuration have been determined. The model qualitatively predicts the point of ignition within the vehicle. Future refinements are discussed. JER's activity was performed under the auspices of the US DOE by LLNL under Contract DE-AC52-07NA27344, and partially funded by the Joint US DoD/DOE Munitions Technology Development Program.
Field-based tests of geochemical modeling codes: New Zealand hydrothermal systems
Bruton, C.J.; Glassley, W.E.; Bourcier, W.L.
1993-12-01
Hydrothermal systems in the Taupo Volcanic Zone, North Island, New Zealand are being used as field-based modeling exercises for the EQ3/6 geochemical modeling code package. Comparisons of the observed state and evolution of the hydrothermal systems with predictions of fluid-solid equilibria made using geochemical modeling codes will determine how the codes can be used to predict the chemical and mineralogical response of the environment to nuclear waste emplacement. Field-based exercises allow us to test the models on time scales unattainable in the laboratory. Preliminary predictions of mineral assemblages in equilibrium with fluids sampled from wells in the Wairakei and Kawerau geothermal field suggest that affinity-temperature diagrams must be used in conjunction with EQ6 to minimize the effect of uncertainties in thermodynamic and kinetic data on code predictions.
Field-based tests of geochemical modeling codes using New Zealand hydrothermal systems
Bruton, C.J.; Glassley, W.E.; Bourcier, W.L.
1994-06-01
Hydrothermal systems in the Taupo Volcanic Zone, North Island, New Zealand are being used as field-based modeling exercises for the EQ3/6 geochemical modeling code package. Comparisons of the observed state and evolution of the hydrothermal systems with predictions of fluid-solid equilibria made using geochemical modeling codes will determine how the codes can be used to predict the chemical and mineralogical response of the environment to nuclear waste emplacement. Field-based exercises allow us to test the models on time scales unattainable in the laboratory. Preliminary predictions of mineral assemblages in equilibrium with fluids sampled from wells in the Wairakei and Kawerau geothermal field suggest that affinity-temperature diagrams must be used in conjunction with EQ6 to minimize the effect of uncertainties in thermodynamic and kinetic data on code predictions.
EMPIRE: A code for nuclear astrophysics
NASA Astrophysics Data System (ADS)
Palumbo, A.
2016-01-01
The nuclear reaction code EMPIRE is presented as a useful tool for nuclear astrophysics. EMPIRE combines a variety of the reaction models with a comprehensive library of input parameters providing a diversity of options for the user. With exclusion of the direct- semidirect capture all reaction mechanisms relevant to the nuclear astrophysics energy range of interest are implemented in the code. Comparison to experimental data show consistent agreement for all relevant channels.
Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C; Brooks, Scott C; Pace, Molly; Kim, Young Jin; Jardine, Philip M; Watson, David B
2007-01-01
This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing NE equilibrium reactions and a set of reactive transport equations of M-NE kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.
Modeling of Ionization Physics with the PIC Code OSIRIS
Deng, S.; Tsung, F.; Lee, S.; Lu, W.; Mori, W.B.; Katsouleas, T.; Muggli, P.; Blue, B.E.; Clayton, C.E.; O'Connell, C.; Dodd, E.; Decker, F.J.; Huang, C.; Hogan, M.J.; Hemker, R.; Iverson, R.H.; Joshi, C.; Ren, C.; Raimondi, P.; Wang, S.; Walz, D.; /Southern California U. /UCLA /SLAC
2005-09-27
When considering intense particle or laser beams propagating in dense plasma or gas, ionization plays an important role. Impact ionization and tunnel ionization may create new plasma electrons, altering the physics of wakefield accelerators, causing blue shifts in laser spectra, creating and modifying instabilities, etc. Here we describe the addition of an impact ionization package into the 3-D, object-oriented, fully parallel PIC code OSIRIS. We apply the simulation tool to simulate the parameters of the upcoming E164 Plasma Wakefield Accelerator experiment at the Stanford Linear Accelerator Center (SLAC). We find that impact ionization is dominated by the plasma electrons moving in the wake rather than the 30 GeV drive beam electrons. Impact ionization leads to a significant number of trapped electrons accelerated from rest in the wake.
An Advanced simulation Code for Modeling Inductive Output Tubes
Thuc Bui; R. Lawrence Ives
2012-04-27
During the Phase I program, CCR completed several major building blocks for a 3D large signal, inductive output tube (IOT) code using modern computer language and programming techniques. These included a 3D, Helmholtz, time-harmonic, field solver with a fully functional graphical user interface (GUI), automeshing and adaptivity. Other building blocks included the improved electrostatic Poisson solver with temporal boundary conditions to provide temporal fields for the time-stepping particle pusher as well as the self electric field caused by time-varying space charge. The magnetostatic field solver was also updated to solve for the self magnetic field caused by time changing current density in the output cavity gap. The goal function to optimize an IOT cavity was also formulated, and the optimization methodologies were investigated.
FREYA-a new Monte Carlo code for improved modeling of fission chains
Hagmann, C A; Randrup, J; Vogt, R L
2012-06-12
A new simulation capability for modeling of individual fission events and chains and the transport of fission products in materials is presented. FREYA ( Fission Yield Event Yield Algorithm ) is a Monte Carlo code for generating fission events providing correlated kinematic information for prompt neutrons, gammas, and fragments. As a standalone code, FREYA calculates quantities such as multiplicity-energy, angular, and gamma-neutron energy sharing correlations. To study materials with multiplication, shielding effects, and detectors, we have integrated FREYA into the general purpose Monte Carlo code MCNP. This new tool will allow more accurate modeling of detector responses including correlations and the development of SNM detectors with increased sensitivity.
Thrust Chamber Modeling Using Navier-Stokes Equations: Code Documentation and Listings. Volume 2
NASA Technical Reports Server (NTRS)
Daley, P. L.; Owens, S. F.
1988-01-01
A copy of the PHOENICS input files and FORTRAN code developed for the modeling of thrust chambers is given. These copies are contained in the Appendices. The listings are contained in Appendices A through E. Appendix A describes the input statements relevant to thrust chamber modeling as well as the FORTRAN code developed for the Satellite program. Appendix B describes the FORTRAN code developed for the Ground program. Appendices C through E contain copies of the Q1 (input) file, the Satellite program, and the Ground program respectively.
Intercept Centering and Time Coding in Latent Difference Score Models
ERIC Educational Resources Information Center
Grimm, Kevin J.
2012-01-01
Latent difference score (LDS) models combine benefits derived from autoregressive and latent growth curve models allowing for time-dependent influences and systematic change. The specification and descriptions of LDS models include an initial level of ability or trait plus an accumulation of changes. A limitation of this specification is that the…
RELAP5/MOD3 code manual. Volume 4, Models and correlations
1995-08-01
The RELAP5 code has been developed for best-estimate transient simulation of light water reactor coolant systems during postulated accidents. The code models the coupled behavior of the reactor coolant system and the core for loss-of-coolant accidents and operational transients such as anticipated transient without scram, loss of offsite power, loss of feedwater, and loss of flow. A generic modeling approach is used that permits simulating a variety of thermal hydraulic systems. Control system and secondary system components are included to permit modeling of plant controls, turbines, condensers, and secondary feedwater systems. RELAP5/MOD3 code documentation is divided into seven volumes: Volume I presents modeling theory and associated numerical schemes; Volume II details instructions for code application and input data preparation; Volume III presents the results of developmental assessment cases that demonstrate and verify the models used in the code; Volume IV discusses in detail RELAP5 models and correlations; Volume V presents guidelines that have evolved over the past several years through the use of the RELAP5 code; Volume VI discusses the numerical scheme used in RELAP5; and Volume VII presents a collection of independent assessment calculations.
Reaction times to weak test lights. [psychophysics biological model
NASA Technical Reports Server (NTRS)
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.
Novel Surface Reaction Model in Dry-Etching Process Simulator
NASA Astrophysics Data System (ADS)
Misaka, Akio; Harafuji, Kenji; Kubota, Masafumi; Nomura, Noboru
1992-12-01
A new surface reaction model has been presented to simulate topological evolutions by taking into account the existence of adsorbed radicals on the substrate surface. The model treats the etching rate as a function of the coverage ratio by adsorbed radicals on the surface. Based on the model, a two-dimensional topography simulator has been developed. The simulator is applied to silicon-dioxide trench etchings made by hydrofluorocarbon gases. First, micro-loading effects in an important ion-assisted etching process are studied. It is confirmed that the micro-loading effect is due to the shortage of supplied active radicals inside the trench structure. Secondly, the competitive process between etching and deposition is examined. The side-wall protection phenomena resulting from the process are well simulated.
Systematic development of reduced reaction mechanisms for dynamic modeling
NASA Technical Reports Server (NTRS)
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.
Deuterium cluster model for low energy nuclear reactions (LENR)
NASA Astrophysics Data System (ADS)
Miley, George; Hora, Heinrich
2007-11-01
For studying the possible reactions of high density deuterons on the background of a degenerate electron gas, a summary of experimental observations resulted in the possibility of reactions in pm distance and more than ksec duration similar to the K-shell electron capture [1]. The essential reason was the screening of the deuterons by a factor of 14 based on the observations. Using the bosonic properties for a cluster formation of the deuterons and a model of compound nuclear reactions [2], the measured distribution of the resulting nuclei may be explained as known from the Maruhn-Greiner theory for fission. The local maximum of the distribution at the main minimum indicates the excited states of the compound nuclei during their intermediary state. This measured local maximum may be an independent proof for the deuteron clusters at LENR. [1] H. Hora, G.H. Miley et al. Physics Letters A175, 138 (1993) [2] H. Hora and G.H. Miley, APS March Meeting 2007, Program p. 116
Reaction-diffusion modelling of bacterial colony patterns
NASA Astrophysics Data System (ADS)
Mimura, Masayasu; Sakaguchi, Hideo; Matsushita, Mitsugu
2000-07-01
It is well known from experiments that bacterial species Bacillus subtilis exhibit various colony patterns. These are essentially classified into five types in the morphological diagram, depending on the substrate softness and nutrient concentration. (A) diffusion-limited aggregation-like; (B) Eden-like; (C) concentric ring-like; (D) disk-like; and (E) dense branching morphology-like. There arises the naive question of whether the diversity of colony patterns observed in experiments is caused by different effects or governed by the same underlying principles. Our research has led us to propose reaction-diffusion models to describe the morphological diversity of colony patterns except for Eden-like ones.
Model reference adaptive attitude control of spacecraft using reaction wheels
NASA Technical Reports Server (NTRS)
Singh, Sahjendra N.
1986-01-01
A nonlinear model reference adaptive control law for large angle rotational maneuvers of spacecraft using reaction wheels in the presence of uncertainty is presented. The derivation of control law does not require any information on the values of the system parameters and the disturbance torques acting on the spacecraft. The controller includes a dynamic system in the feedback path. The control law is a nonlinear function of the attitude error, the rate of the attitude error, and the compensator state. Simulation results are prsented to show that large angle rotational maneuvers can be performed in spite of the uncertainty in the system.
Modeling of associative ionization reactions in hypersonic rarefied flows
NASA Astrophysics Data System (ADS)
Boyd, Iain D.
2007-09-01
When vehicles reenter the Earth's atmosphere from space, the hypersonic conditions are sufficiently energetic to generate ionizing reactions. The production of a thin plasma layer around a hypersonic vehicle can block radio waves sent to and from the vehicle, leading to communications blackout. For Earth entry from orbit, the maximum energy involved in molecular collisions requires only associative ionization of air-species to be considered. In the present study, the modeling of such reactions is considered in detail using the direct simulation Monte Carlo (DSMC) method. For typical Earth entry conditions, with a velocity near 8km/s, it is shown that the average ionizing reaction probabilities are small. Special numerical techniques must therefore be used in the DSMC technique in order to numerically resolve these reactions. Additional simulation problems arise from the relatively small mass of the electrons in comparison to the other atoms and molecules in these flow fields. Artificially increasing the electron mass greatly increases computational efficiency, and the viability of this approach is investigated. Simulation results are presented for conditions corresponding to the RAM-C II hypersonic flight experiment that gathered measurements of electron number density. It is demonstrated that simulation results for electron number density in this energy regime are relatively insensitive to the mass of the electrons. Direct comparison of DSMC results with the RAM-C II measurements for electron number density shows excellent agreement. These satisfactory comparisons represent the first direct verification of the ability of the DSMC technique to successfully predict the weak plasma generated around a hypersonic vehicle.
LWR codes capability to address SFR BDBA scenarios: Modeling of the ABCOVE tests
Herranz, L. E.; Garcia, M.; Morandi, S.
2012-07-01
The sound background built-up in LWR source term analysis in case of a severe accident, make it worth to check the capability of LWR safety analysis codes to model accident SFR scenarios, at least in some areas. This paper gives a snapshot of such predictability in the area of aerosol behavior in containment. To do so, the AB-5 test of the ABCOVE program has been modeled with 3 LWR codes: ASTEC, ECART and MELCOR. Through the search of a best estimate scenario and its comparison to data, it is concluded that even in the specific case of in-containment aerosol behavior, some enhancements would be needed in the LWR codes and/or their application, particularly with respect to consideration of particle shape. Nonetheless, much of the modeling presently embodied in LWR codes might be applicable to SFR scenarios. These conclusions should be seen as preliminary as long as comparisons are not extended to more experimental scenarios. (authors)
Development of a Model and Computer Code to Describe Solar Grade Silicon Production Processes
NASA Technical Reports Server (NTRS)
Srivastava, R.; Gould, R. K.
1979-01-01
Mathematical models and computer codes based on these models, which allow prediction of the product distribution in chemical reactors for converting gaseous silicon compounds to condensed-phase silicon were developed. The following tasks were accomplished: (1) formulation of a model for silicon vapor separation/collection from the developing turbulent flow stream within reactors of the Westinghouse (2) modification of an available general parabolic code to achieve solutions to the governing partial differential equations (boundary layer type) which describe migration of the vapor to the reactor walls, (3) a parametric study using the boundary layer code to optimize the performance characteristics of the Westinghouse reactor, (4) calculations relating to the collection efficiency of the new AeroChem reactor, and (5) final testing of the modified LAPP code for use as a method of predicting Si(1) droplet sizes in these reactors.
Relativistic modeling capabilities in PERSEUS extended MHD simulation code for HED plasmas
Hamlin, Nathaniel D.; Seyler, Charles E.
2014-12-15
We discuss the incorporation of relativistic modeling capabilities into the PERSEUS extended MHD simulation code for high-energy-density (HED) plasmas, and present the latest hybrid X-pinch simulation results. The use of fully relativistic equations enables the model to remain self-consistent in simulations of such relativistic phenomena as X-pinches and laser-plasma interactions. By suitable formulation of the relativistic generalized Ohm’s law as an evolution equation, we have reduced the recovery of primitive variables, a major technical challenge in relativistic codes, to a straightforward algebraic computation. Our code recovers expected results in the non-relativistic limit, and reveals new physics in the modeling of electron beam acceleration following an X-pinch. Through the use of a relaxation scheme, relativistic PERSEUS is able to handle nine orders of magnitude in density variation, making it the first fluid code, to our knowledge, that can simulate relativistic HED plasmas.
Welter, David E.; Doherty, John E.; Hunt, Randall J.; Muffels, Christopher T.; Tonkin, Matthew J.; Schreuder, Willem A.
2012-01-01
An object-oriented parameter estimation code was developed to incorporate benefits of object-oriented programming techniques for solving large parameter estimation modeling problems. The code is written in C++ and is a formulation and expansion of the algorithms included in PEST, a widely used parameter estimation code written in Fortran. The new code is called PEST++ and is designed to lower the barriers of entry for users and developers while providing efficient algorithms that can accommodate large, highly parameterized problems. This effort has focused on (1) implementing the most popular features of PEST in a fashion that is easy for novice or experienced modelers to use and (2) creating a software design that is easy to extend; that is, this effort provides a documented object-oriented framework designed from the ground up to be modular and extensible. In addition, all PEST++ source code and its associated libraries, as well as the general run manager source code, have been integrated in the Microsoft Visual Studio® 2010 integrated development environment. The PEST++ code is designed to provide a foundation for an open-source development environment capable of producing robust and efficient parameter estimation tools for the environmental modeling community into the future.
NASA Technical Reports Server (NTRS)
Radhakrishnan, Krishnan
1994-01-01
LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 1 of a series of three reference publications that describe LENS, provide a detailed guide to its usage, and present many example problems. Part 1 derives the governing equations and describes the numerical solution procedures for the types of problems that can be solved. The accuracy and efficiency of LSENS are examined by means of various test problems, and comparisons with other methods and codes are presented. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions.
Parallel Spectral Transform Shallow Water Model: A runtime-tunable parallel benchmark code
Worley, P.H.; Foster, I.T.
1994-05-01
Fairness is an important issue when benchmarking parallel computers using application codes. The best parallel algorithm on one platform may not be the best on another. While it is not feasible to reevaluate parallel algorithms and reimplement large codes whenever new machines become available, it is possible to embed algorithmic options into codes that allow them to be ``tuned`` for a paticular machine without requiring code modifications. In this paper, we describe a code in which such an approach was taken. PSTSWM was developed for evaluating parallel algorithms for the spectral transform method in atmospheric circulation models. Many levels of runtime-selectable algorithmic options are supported. We discuss these options and our evaluation methodology. We also provide empirical results from a number of parallel machines, indicating the importance of tuning for each platform before making a comparison.
A computer code for calculations in the algebraic collective model of the atomic nucleus
NASA Astrophysics Data System (ADS)
Welsh, T. A.; Rowe, D. J.
2016-03-01
A Maple code is presented for algebraic collective model (ACM) calculations. The ACM is an algebraic version of the Bohr model of the atomic nucleus, in which all required matrix elements are derived by exploiting the model's SU(1 , 1) × SO(5) dynamical group. This paper reviews the mathematical formulation of the ACM, and serves as a manual for the code. The code enables a wide range of model Hamiltonians to be analysed. This range includes essentially all Hamiltonians that are rational functions of the model's quadrupole moments qˆM and are at most quadratic in the corresponding conjugate momenta πˆN (- 2 ≤ M , N ≤ 2). The code makes use of expressions for matrix elements derived elsewhere and newly derived matrix elements of the operators [ π ˆ ⊗ q ˆ ⊗ π ˆ ] 0 and [ π ˆ ⊗ π ˆ ] LM. The code is made efficient by use of an analytical expression for the needed SO(5)-reduced matrix elements, and use of SO(5) ⊃ SO(3) Clebsch-Gordan coefficients obtained from precomputed data files provided with the code.
Basilevsky, M. V.; Mitina, E. A.; Odinokov, A. V.; National Research Nuclear University “MEPhI,” 31, Kashirskoye shosse, Moscow ; Titov, S. V.
2013-12-21
kinetic regimes, which are usually postulated in the existing theories of the ET. Our alternative dynamic ET model for local modes immersed in the continuum harmonic medium is formulated for both classical and quantum regimes, and accounts explicitly for the mode/medium interaction. The kinetics of the energy exchange between the local ET subsystem and the surrounding environment essentially determine the total ET rate. The efficient computer code for rate computations is elaborated on. The computations are available for a wide range of system parameters, such as the temperature, external field, local mode frequency, and characteristics of mode/medium interaction. The relation of the present approach to the Marcus ET theory and to the quantum-statistical reaction rate theory [V. G. Levich and R. R. Dogonadze, Dokl. Akad. Nauk SSSR, Ser. Fiz. Khim. 124, 213 (1959); J. Ulstrup, Charge Transfer in Condensed Media (Springer, Berlin, 1979); M. Bixon and J. Jortner, Adv. Chem. Phys. 106, 35 (1999)] underlying it is discussed and illustrated by the results of computations for practically important target systems.
Code modernization and modularization of APEX and SWAT watershed simulation models
Technology Transfer Automated Retrieval System (TEKTRAN)
SWAT (Soil and Water Assessment Tool) and APEX (Agricultural Policy / Environmental eXtender) are respectively large and small watershed simulation models derived from EPIC Environmental Policy Integrated Climate), a field-scale agroecology simulation model. All three models are coded in FORTRAN an...
1980-06-01
These recommended requirements include provisions for electrical, building, mechanical, and plumbing installations for active and passive solar energy systems used for space or process heating and cooling, and domestic water heating. The provisions in these recommended requirements are intended to be used in conjunction with the existing building codes in each jurisdiction. Where a solar relevant provision is adequately covered in an existing model code, the section is referenced in the Appendix. Where a provision has been drafted because there is no counterpart in the existing model code, it is found in the body of these recommended requirements. Commentaries are included in the text explaining the coverage and intent of present model code requirements and suggesting alternatives that may, at the discretion of the building official, be considered as providing reasonable protection to the public health and safety. Also included is an Appendix which is divided into a model code cross reference section and a reference standards section. The model code cross references are a compilation of the sections in the text and their equivalent requirements in the applicable model codes. (MHR)
Triple-α reaction rate constrained by stellar evolution models
NASA Astrophysics Data System (ADS)
Suda, Takuma; Hirschi, Raphael; Fujimoto, Masayuki Y.
2012-11-01
We investigate the quantitative constraint on the triple-α reaction rate based on stellar evolution theory, motivated by the recent significant revision of the rate proposed by nuclear physics calculations. Targeted stellar models were computed in order to investigate the impact of that rate in the mass range of 0.8<=M/Msolar<=25 and in the metallicity range between Z = 0 and Z = 0.02. The revised rate has a significant impact on the evolution of low-and intermediate-mass stars, while its influence on the evolution of massive stars (M > 10Msolar) is minimal. We find that employing the revised rate suppresses helium shell flashes on AGB phase for stars in the initial mass range 0.8<=M/Msolar<=6, which is contradictory to what is observed. The absence of helium shell flashes is due to the weak temperature dependence of the revised triple-α reaction cross section at the temperature involved. In our models, it is suggested that the temperature dependence of the cross section should have at least ν > 10 at T = 1-1.2×108K where the cross section is proportional to Tν. We also derive the helium ignition curve to estimate the maximum cross section to retain the low-mass first red giants. The semi-analytically derived ignition curves suggest that the reaction rate should be less than ~ 10-29 cm6 s-1 mole-2 at ~ 107.8 K, which corresponds to about three orders of magnitude larger than that of the NACRE compilation.
Triple-{alpha} reaction rate constrained by stellar evolution models
Suda, Takuma; Hirschi, Raphael; Fujimoto, Masayuki Y.
2012-11-12
We investigate the quantitative constraint on the triple-{alpha} reaction rate based on stellar evolution theory, motivated by the recent significant revision of the rate proposed by nuclear physics calculations. Targeted stellar models were computed in order to investigate the impact of that rate in the mass range of 0.8{<=}M/M{sub Circled-Dot-Operator }{<=}25 and in the metallicity range between Z= 0 and Z= 0.02. The revised rate has a significant impact on the evolution of low-and intermediate-mass stars, while its influence on the evolution of massive stars (M > 10M{sub Circled-Dot-Operator }) is minimal. We find that employing the revised rate suppresses helium shell flashes on AGB phase for stars in the initial mass range 0.8{<=}M/M{sub Circled-Dot-Operator }{<=}6, which is contradictory to what is observed. The absence of helium shell flashes is due to the weak temperature dependence of the revised triple-{alpha} reaction cross section at the temperature involved. In our models, it is suggested that the temperature dependence of the cross section should have at least {nu} > 10 at T = 1-1.2 Multiplication-Sign 10{sup 8}K where the cross section is proportional to T{sup {nu}}. We also derive the helium ignition curve to estimate the maximum cross section to retain the low-mass first red giants. The semi-analytically derived ignition curves suggest that the reaction rate should be less than {approx} 10{sup -29} cm{sup 6} s{sup -1} mole{sup -2} at Almost-Equal-To 10{sup 7.8} K, which corresponds to about three orders of magnitude larger than that of the NACRE compilation.
Chemistry in disks. IV. Benchmarking gas-grain chemical models with surface reactions
NASA Astrophysics Data System (ADS)
Semenov, D.; Hersant, F.; Wakelam, V.; Dutrey, A.; Chapillon, E.; Guilloteau, St.; Henning, Th.; Launhardt, R.; Piétu, V.; Schreyer, K.
2010-11-01
Context. We describe and benchmark two sophisticated chemical models developed by the Heidelberg and Bordeaux astrochemistry groups. Aims: The main goal of this study is to elaborate on a few well-described tests for state-of-the-art astrochemical codes covering a range of physical conditions and chemical processes, in particular those aimed at constraining current and future interferometric observations of protoplanetary disks. Methods: We considered three physical models: a cold molecular cloud core, a hot core, and an outer region of a T Tauri disk. Our chemical network (for both models) is based on the original gas-phase osu_03_2008 ratefile and includes gas-grain interactions and a set of surface reactions for the H-, O-, C-, S-, and N-bearing molecules. The benchmarking was performed with the increasing complexity of the considered processes: (1) the pure gas-phase chemistry, (2) the gas-phase chemistry with accretion and desorption, and (3) the full gas-grain model with surface reactions. The chemical evolution is modeled within 109 years using atomic initial abundances with heavily depleted metals and hydrogen in its molecular form. Results: The time-dependent abundances calculated with the two chemical models are essentially the same for all considered physical cases and for all species, including the most complex polyatomic ions and organic molecules. This result, however, required a lot of effort to make all necessary details consistent through the model runs, e.g., definition of the gas particle density, density of grain surface sites, or the strength and shape of the UV radiation field. Conclusions: The reference models and the benchmark setup, along with the two chemical codes and resulting time-dependent abundances are made publicly available on the internet. This will facilitate and ease the development of other astrochemical models and provide nonspecialists with a detailed description of the model ingredients and requirements to analyze the cosmic
Automated generation of uniform Group Technology part codes from solid model data
Ames, A.L.
1987-01-01
Group Technology is a manufacturing theory based on the identification of similar parts and the subsequent grouping of these parts to enhance the manufacturing process. Part classification and coding systems group parts into families based on design and manufacturing attributes. Traditionally, humans code parts by examining a blueprint of the part to find important features as defined in a set of part classification rules. This process can be difficult and time consuming due to the complexity of the classification system. Coding specifications can require considerable interpretation, making consistency a problem for organizations employing many (human) part coders. A solution to these problems is to automate the part coding process in software, using a CAD database as input. It is straightforward to translate the part classification rules into a rule based expert system. A more difficult task is the recognition of part coding features from a CAD database. Previous research in feature recognition has concentrated on material removal features (depressions such as holes, pockets and slots). Part classification requires the ability to recognize such features, plus other features such as hole patterns, symmetries and overall part shape. This paper extends feature recognition to include part classification and coding features and describes an expert system for automated part classification and coding being developed. This system accepts boundary-representation solid model data and generates a part code. Specific feature recognition problems (such as intersecting features) and the methods developed to solve these problems are presented.
A new computer code for discrete fracture network modelling
NASA Astrophysics Data System (ADS)
Xu, Chaoshui; Dowd, Peter
2010-03-01
The authors describe a comprehensive software package for two- and three-dimensional stochastic rock fracture simulation using marked point processes. Fracture locations can be modelled by a Poisson, a non-homogeneous, a cluster or a Cox point process; fracture geometries and properties are modelled by their respective probability distributions. Virtual sampling tools such as plane, window and scanline sampling are included in the software together with a comprehensive set of statistical tools including histogram analysis, probability plots, rose diagrams and hemispherical projections. The paper describes in detail the theoretical basis of the implementation and provides a case study in rock fracture modelling to demonstrate the application of the software.
Once-through CANDU reactor models for the ORIGEN2 computer code
Croff, A.G.; Bjerke, M.A.
1980-11-01
Reactor physics calculations have led to the development of two CANDU reactor models for the ORIGEN2 computer code. The model CANDUs are based on (1) the existing once-through fuel cycle with feed comprised of natural uranium and (2) a projected slightly enriched (1.2 wt % /sup 235/U) fuel cycle. The reactor models are based on cross sections taken directly from the reactor physics codes. Descriptions of the reactor models, as well as values for the ORIGEN2 flux parameters THERM, RES, and FAST, are given.
Modeling of Syngas Reactions and Hydrogen Generation Over Sulfides
Kamil Klier; Jeffery A. Spirko; Michael L. Neiman
2002-09-17
The objective of the research is to analyze pathways of reactions of hydrogen with oxides of carbon over sulfides, and to predict which characteristics of the sulfide catalyst (nature of metal, defect structure) give rise to the lowest barriers toward oxygenated hydrocarbon product. Reversal of these pathways entails the generation of hydrogen, which is also proposed for study. In this first year of study, adsorption reactions of H atoms and H{sub 2} molecules with MoS{sub 2}, both in molecular and solid form, have been modeled using high-level density functional theory. The geometries and strengths of the adsorption sites are described and the methods used in the study are described. An exposed MO{sup IV} species modeled as a bent MoS{sub 2} molecule is capable of homopolar dissociative chemisorption of H{sub 2} into a dihydride S{sub 2}MoH{sub 2}. Among the periodic edge structures of hexagonal MoS{sub 2}, the (1{bar 2}11) edge is most stable but still capable of dissociating H{sub 2}, while the basal plane (0001) is not. A challenging task of theoretically accounting for weak bonding of MoS{sub 2} sheets across the Van der Waals gap has been addressed, resulting in a weak attraction of 0.028 eV/MoS{sub 2} unit, compared to the experimental value of 0.013 eV/MoS{sub 2} unit.
On models of the genetic code generated by binary dichotomic algorithms.
Gumbel, Markus; Fimmel, Elena; Danielli, Alberto; Strüngmann, Lutz
2015-02-01
In this paper we introduce the concept of a BDA-generated model of the genetic code which is based on binary dichotomic algorithms (BDAs). A BDA-generated model is based on binary dichotomic algorithms (BDAs). Such a BDA partitions the set of 64 codons into two disjoint classes of size 32 each and provides a generalization of known partitions like the Rumer dichotomy. We investigate what partitions can be generated when a set of different BDAs is applied sequentially to the set of codons. The search revealed that these models are able to generate code tables with very different numbers of classes ranging from 2 to 64. We have analyzed whether there are models that map the codons to their amino acids. A perfect matching is not possible. However, we present models that describe the standard genetic code with only few errors. There are also models that map all 64 codons uniquely to 64 classes showing that BDAs can be used to identify codons precisely. This could serve as a basis for further mathematical analysis using coding theory, for example. The hypothesis that BDAs might reflect a molecular mechanism taking place in the decoding center of the ribosome is discussed. The scan demonstrated that binary dichotomic partitions are able to model different aspects of the genetic code very well. The search was performed with our tool Beady-A. This software is freely available at http://mi.informatik.hs-mannheim.de/beady-a. It requires a JVM version 6 or higher. PMID:25530514
Implementation of Biofilm Permeability Models for Mineral Reactions in Saturated Porous Media
Freedman, Vicky L.; Saripalli, Kanaka P.; Bacon, Diana H.; Meyer, Philip D.
2005-02-22
An approach based on continuous biofilm models is proposed for modeling permeability changes due to mineral precipitation and dissolution in saturated porous media. In contrast to the biofilm approach, implementation of the film depositional models within a reactive transport code requires a time-dependent calculation of the mineral films in the pore space. Two different methods for this calculation are investigated. The first method assumes a direct relationship between changes in mineral radii (i.e., surface area) and changes in the pore space. In the second method, an effective change in pore radii is calculated based on the relationship between permeability and grain size. Porous media permeability is determined by coupling the film permeability models (Mualem and Childs and Collis-George) to a volumetric model that incorporates both mineral density and reactive surface area. Results from single mineral dissolution and single mineral precipitation simulations provide reasonable estimates of permeability, though they under predict the magnitude of permeability changes relative to the Kozeny and Carmen model. However, a comparison of experimental and simulated data show that the Mualem film model is the only one that can replicate the oscillations in permeability that occur as a result of simultaneous dissolution and precipitation reactions occurring within the porous media.
A Transport Model for Nuclear Reactions Induced by Radioactive Beams
Li Baoan; Chen Liewen; Das, Champak B.; Das Gupta, Subal; Gale, Charles; Ko, C.M.; Yong, G.-C.; Zuo Wei
2005-10-14
Major ingredients of an isospin and momentum dependent transport model for nuclear reactions induced by radioactive beams are outlined. Within the IBUU04 version of this model we study several experimental probes of the equation of state of neutron-rich matter, especially the density dependence of the nuclear symmetry energy. Comparing with the recent experimental data from NSCL/MSU on isospin diffusion, we found a nuclear symmetry energy of Esym({rho}) {approx_equal} 31.6({rho}/{rho}0)1.05 at subnormal densities. Predictions on several observables sensitive to the density dependence of the symmetry energy at supranormal densities accessible at GSI and the planned Rare Isotope Accelerator (RIA) are also made.
A Dual Coding Theoretical Model of Decoding in Reading: Subsuming the LaBerge and Samuels Model
ERIC Educational Resources Information Center
Sadoski, Mark; McTigue, Erin M.; Paivio, Allan
2012-01-01
In this article we present a detailed Dual Coding Theory (DCT) model of decoding. The DCT model reinterprets and subsumes The LaBerge and Samuels (1974) model of the reading process which has served well to account for decoding behaviors and the processes that underlie them. However, the LaBerge and Samuels model has had little to say about…
Engine structures modeling software system: Computer code. User's manual
NASA Technical Reports Server (NTRS)
1992-01-01
ESMOSS is a specialized software system for the construction of geometric descriptive and discrete analytical models of engine parts, components and substructures which can be transferred to finite element analysis programs such as NASTRAN. The software architecture of ESMOSS is designed in modular form with a central executive module through which the user controls and directs the development of the analytical model. Modules consist of a geometric shape generator, a library of discretization procedures, interfacing modules to join both geometric and discrete models, a deck generator to produce input for NASTRAN and a 'recipe' processor which generates geometric models from parametric definitions. ESMOSS can be executed both in interactive and batch modes. Interactive mode is considered to be the default mode and that mode will be assumed in the discussion in this document unless stated otherwise.
Comparing the line broadened quasilinear model to Vlasov code
Ghantous, K.; Berk, H. L.; Gorelenkov, N. N.
2014-03-15
The Line Broadened Quasilinear (LBQ) model is revisited to study its predicted saturation level as compared with predictions of a Vlasov solver BOT [Lilley et al., Phys. Rev. Lett. 102, 195003 (2009) and M. Lilley, BOT Manual. The parametric dependencies of the model are modified to achieve more accuracy compared to the results of the Vlasov solver both in regards to a mode amplitude's time evolution to a saturated state and its final steady state amplitude in the parameter space of the model's applicability. However, the regions of stability as predicted by LBQ model and BOT are found to significantly differ from each other. The solutions of the BOT simulations are found to have a larger region of instability than the LBQ simulations.
Comparing the line broadened quasilinear model to Vlasov code
NASA Astrophysics Data System (ADS)
Ghantous, K.; Berk, H. L.; Gorelenkov, N. N.
2014-03-01
The Line Broadened Quasilinear (LBQ) model is revisited to study its predicted saturation level as compared with predictions of a Vlasov solver BOT [Lilley et al., Phys. Rev. Lett. 102, 195003 (2009) and M. Lilley, BOT Manual. The parametric dependencies of the model are modified to achieve more accuracy compared to the results of the Vlasov solver both in regards to a mode amplitude's time evolution to a saturated state and its final steady state amplitude in the parameter space of the model's applicability. However, the regions of stability as predicted by LBQ model and BOT are found to significantly differ from each other. The solutions of the BOT simulations are found to have a larger region of instability than the LBQ simulations.
New higher-order Godunov code for modelling performance of two-stage light gas guns
NASA Technical Reports Server (NTRS)
Bogdanoff, D. W.; Miller, R. J.
1995-01-01
A new quasi-one-dimensional Godunov code for modeling two-stage light gas guns is described. The code is third-order accurate in space and second-order accurate in time. A very accurate Riemann solver is used. Friction and heat transfer to the tube wall for gases and dense media are modeled and a simple nonequilibrium turbulence model is used for gas flows. The code also models gunpowder burn in the first-stage breech. Realistic equations of state (EOS) are used for all media. The code was validated against exact solutions of Riemann's shock-tube problem, impact of dense media slabs at velocities up to 20 km/sec, flow through a supersonic convergent-divergent nozzle and burning of gunpowder in a closed bomb. Excellent validation results were obtained. The code was then used to predict the performance of two light gas guns (1.5 in. and 0.28 in.) in service at the Ames Research Center. The code predictions were compared with measured pressure histories in the powder chamber and pump tube and with measured piston and projectile velocities. Very good agreement between computational fluid dynamics (CFD) predictions and measurements was obtained. Actual powder-burn rates in the gun were found to be considerably higher (60-90 percent) than predicted by the manufacturer and the behavior of the piston upon yielding appears to differ greatly from that suggested by low-strain rate tests.
Marked renewal model of smoothed VBR MPEG coded traffic
NASA Astrophysics Data System (ADS)
Hui, Xiaoshi; Li, Jiaoyang; Liu, Xiande
1998-08-01
In this paper, a method of smoothing variable bit-rate (VBR) MPEG traffic is proposed. A buffer, which has capacity over the peak bandwidth of group of picture (GOP) sequence of an MPEG traffic and which output rate is controlled by the distribution of GOP sequence, is connected to a source. The degree of burst of output stream from the buffer is deceased, and the stream's autocorrelation function characterizes non-increased and non-convex property. For smoothed MPEG traffic stream, the GOP sequence is the element target source traffic using for modeling. We applied a marked renewal process to model the GOP smoothed VBR MPEG traffics. The numerical study of simulating target VBR MPEG video source with a marked renewal model shows that not only the model's bandwidth distribution can match accurately that of target source sequence, but also its leading autocorrelation can approximate the long-range dependence of a VBR MPEG traffic as well as the short-range dependence. In addition to that, the model's parameters estimation is very easy. We conclude that GOP smoothed VBR MPEG video traffic could be not only transferred more efficiently but also analyzed perfectly with a marked renewal traffic model.
Stimulus-dependent Maximum Entropy Models of Neural Population Codes
Segev, Ronen; Schneidman, Elad
2013-01-01
Neural populations encode information about their stimulus in a collective fashion, by joint activity patterns of spiking and silence. A full account of this mapping from stimulus to neural activity is given by the conditional probability distribution over neural codewords given the sensory input. For large populations, direct sampling of these distributions is impossible, and so we must rely on constructing appropriate models. We show here that in a population of 100 retinal ganglion cells in the salamander retina responding to temporal white-noise stimuli, dependencies between cells play an important encoding role. We introduce the stimulus-dependent maximum entropy (SDME) model—a minimal extension of the canonical linear-nonlinear model of a single neuron, to a pairwise-coupled neural population. We find that the SDME model gives a more accurate account of single cell responses and in particular significantly outperforms uncoupled models in reproducing the distributions of population codewords emitted in response to a stimulus. We show how the SDME model, in conjunction with static maximum entropy models of population vocabulary, can be used to estimate information-theoretic quantities like average surprise and information transmission in a neural population. PMID:23516339
Ho, C.K.; Altman, S.J.; Arnold, B.W.
1995-09-01
Groundwater travel time (GWTT) calculations will play an important role in addressing site-suitability criteria for the potential high-level nuclear waste repository at Yucca Mountain,Nevada. In support of these calculations, Preliminary assessments of the candidate codes and models are presented in this report. A series of benchmark studies have been designed to address important aspects of modeling flow through fractured media representative of flow at Yucca Mountain. Three codes (DUAL, FEHMN, and TOUGH 2) are compared in these benchmark studies. DUAL is a single-phase, isothermal, two-dimensional flow simulator based on the dual mixed finite element method. FEHMN is a nonisothermal, multiphase, multidimensional simulator based primarily on the finite element method. TOUGH2 is anon isothermal, multiphase, multidimensional simulator based on the integral finite difference method. Alternative conceptual models of fracture flow consisting of the equivalent continuum model (ECM) and the dual permeability (DK) model are used in the different codes.
Horiguchi, Hironori; Sato, Tatsuhiko; Kumada, Hiroaki; Yamamoto, Tetsuya; Sakae, Takeji
2015-01-01
The absorbed doses deposited by boron neutron capture therapy (BNCT) can be categorized into four components: α and 7Li particles from the 10B(n, α)7Li reaction, 0.54-MeV protons from the 14N(n, p)14C reaction, the recoiled protons from the 1H(n, n) 1H reaction, and photons from the neutron beam and 1H(n, γ)2H reaction. For evaluating the irradiation effect in tumors and the surrounding normal tissues in BNCT, it is of great importance to estimate the relative biological effectiveness (RBE) for each dose component in the same framework. We have, therefore, established a new method for estimating the RBE of all BNCT dose components on the basis of the microdosimetric kinetic model. This method employs the probability density of lineal energy, y, in a subcellular structure as the index for expressing RBE, which can be calculated using the microdosimetric function implemented in the particle transport simulation code (PHITS). The accuracy of this method was tested by comparing the calculated RBE values with corresponding measured data in a water phantom irradiated with an epithermal neutron beam. The calculation technique developed in this study will be useful for biological dose estimation in treatment planning for BNCT. PMID:25428243
Recommendations for computer modeling codes to support the UMTRA groundwater restoration project
Tucker, M.D.; Khan, M.A.
1996-04-01
The Uranium Mill Tailings Remediation Action (UMTRA) Project is responsible for the assessment and remedial action at the 24 former uranium mill tailings sites located in the US. The surface restoration phase, which includes containment and stabilization of the abandoned uranium mill tailings piles, has a specific termination date and is nearing completion. Therefore, attention has now turned to the groundwater restoration phase, which began in 1991. Regulated constituents in groundwater whose concentrations or activities exceed maximum contaminant levels (MCLs) or background levels at one or more sites include, but are not limited to, uranium, selenium, arsenic, molybdenum, nitrate, gross alpha, radium-226 and radium-228. The purpose of this report is to recommend computer codes that can be used to assist the UMTRA groundwater restoration effort. The report includes a survey of applicable codes in each of the following areas: (1) groundwater flow and contaminant transport modeling codes, (2) hydrogeochemical modeling codes, (3) pump and treat optimization codes, and (4) decision support tools. Following the survey of the applicable codes, specific codes that can best meet the needs of the UMTRA groundwater restoration program in each of the four areas are recommended.
A smooth particle hydrodynamics code to model collisions between solid, self-gravitating objects
NASA Astrophysics Data System (ADS)
Schäfer, C.; Riecker, S.; Maindl, T. I.; Speith, R.; Scherrer, S.; Kley, W.
2016-05-01
Context. Modern graphics processing units (GPUs) lead to a major increase in the performance of the computation of astrophysical simulations. Owing to the different nature of GPU architecture compared to traditional central processing units (CPUs) such as x86 architecture, existing numerical codes cannot be easily migrated to run on GPU. Here, we present a new implementation of the numerical method smooth particle hydrodynamics (SPH) using CUDA and the first astrophysical application of the new code: the collision between Ceres-sized objects. Aims: The new code allows for a tremendous increase in speed of astrophysical simulations with SPH and self-gravity at low costs for new hardware. Methods: We have implemented the SPH equations to model gas, liquids and elastic, and plastic solid bodies and added a fragmentation model for brittle materials. Self-gravity may be optionally included in the simulations and is treated by the use of a Barnes-Hut tree. Results: We find an impressive performance gain using NVIDIA consumer devices compared to our existing OpenMP code. The new code is freely available to the community upon request. If you are interested in our CUDA SPH code miluphCUDA, please write an email to Christoph Schäfer. miluphCUDA is the CUDA port of miluph. miluph is pronounced [maßl2v]. We do not support the use of the code for military purposes.
A smooth particle hydrodynamics code to model collisions between solid, self-gravitating objects
NASA Astrophysics Data System (ADS)
Schäfer, C.; Riecker, S.; Maindl, T. I.; Speith, R.; Scherrer, S.; Kley, W.
2016-04-01
Context. Modern graphics processing units (GPUs) lead to a major increase in the performance of the computation of astrophysical simulations. Owing to the different nature of GPU architecture compared to traditional central processing units (CPUs) such as x86 architecture, existing numerical codes cannot be easily migrated to run on GPU. Here, we present a new implementation of the numerical method smooth particle hydrodynamics (SPH) using CUDA and the first astrophysical application of the new code: the collision between Ceres-sized objects. Aims: The new code allows for a tremendous increase in speed of astrophysical simulations with SPH and self-gravity at low costs for new hardware. Methods: We have implemented the SPH equations to model gas, liquids and elastic, and plastic solid bodies and added a fragmentation model for brittle materials. Self-gravity may be optionally included in the simulations and is treated by the use of a Barnes-Hut tree. Results: We find an impressive performance gain using NVIDIA consumer devices compared to our existing OpenMP code. The new code is freely available to the community upon request. If you are interested in our CUDA SPH code miluphCUDA, please write an email to Christoph Schäfer. miluphCUDA is the CUDA port of miluph. miluph is pronounced [maßl2v]. We do not support the use of the code for military purposes.
Description of quasifission reactions in the dinuclear system model
NASA Astrophysics Data System (ADS)
Adamian, G. G.; Antonenko, N. V.; Kalandarov, Sh. A.
2016-01-01
The formation and evolution of dinuclear systems in quasifission reactions are investigated. The process of formation of reaction products is analyzed based on the concept of a dinuclear system. Isotopic trends of cross sections of production of superheavy nuclei in quasifission reactions are discussed. The yields of new neutron-rich isotopes of nuclei with Z = 64-80 in quasifission reactions are predicted. The mechanism of production of complex fragments in complete fusion and quasifission reactions is analyzed.
ABAREX -- A neutron spherical optical-statistical-model code -- A user`s manual
Smith, A.B.; Lawson, R.D.
1998-06-01
The contemporary version of the neutron spherical optical-statistical-model code ABAREX is summarized with the objective of providing detailed operational guidance for the user. The physical concepts involved are very briefly outlined. The code is described in some detail and a number of explicit examples are given. With this document one should very quickly become fluent with the use of ABAREX. While the code has operated on a number of computing systems, this version is specifically tailored for the VAX/VMS work station and/or the IBM-compatible personal computer.
Lee, Joon H.; Siegel, Malcolm Dean; Arguello, Jose Guadalupe, Jr.; Webb, Stephen Walter; Dewers, Thomas A.; Mariner, Paul E.; Edwards, Harold Carter; Fuller, Timothy J.; Freeze, Geoffrey A.; Jove-Colon, Carlos F.; Wang, Yifeng
2011-03-01
This report describes a gap analysis performed in the process of developing the Waste Integrated Performance and Safety Codes (IPSC) in support of the U.S. Department of Energy (DOE) Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign. The goal of the Waste IPSC is to develop an integrated suite of computational modeling and simulation capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic environments of a radioactive waste storage or disposal system. The Waste IPSC will provide this simulation capability (1) for a range of disposal concepts, waste form types, engineered repository designs, and geologic settings, (2) for a range of time scales and distances, (3) with appropriate consideration of the inherent uncertainties, and (4) in accordance with rigorous verification, validation, and software quality requirements. The gap analyses documented in this report were are performed during an initial gap analysis to identify candidate codes and tools to support the development and integration of the Waste IPSC, and during follow-on activities that delved into more detailed assessments of the various codes that were acquired, studied, and tested. The current Waste IPSC strategy is to acquire and integrate the necessary Waste IPSC capabilities wherever feasible, and develop only those capabilities that cannot be acquired or suitably integrated, verified, or validated. The gap analysis indicates that significant capabilities may already exist in the existing THC codes although there is no single code able to fully account for all physical and chemical processes involved in a waste disposal system. Large gaps exist in modeling chemical processes and their couplings with other processes. The coupling of chemical processes with flow transport and mechanical deformation remains challenging. The data for extreme environments (e.g., for elevated temperature and high ionic strength media) that are
Modeling of tungsten transport in the linear plasma device PSI-2 with the 3D Monte-Carlo code ERO
NASA Astrophysics Data System (ADS)
Marenkov, E.; Eksaeva, A.; Borodin, D.; Kirschner, A.; Laengner, M.; Kurnaev, V.; Kreter, A.; Coenen, J. W.; Rasinski, M.
2015-08-01
The ERO code was modified for modeling of plasma-surface interactions and impurities transport in the PSI-2 installation. Results of experiments on tungsten target irradiation with argon plasma were taken as a benchmark for the new version of the code. Spectroscopy data modeled with the code are in good agreement with experimental ones. Main factors contributing to observed discrepancies are discussed.
Carbajo, Juan; Jeong, Hae-Yong; Wigeland, Roald; Corradini, Michael; Schmidt, Rodney Cannon; Thomas, Justin; Wei, Tom; Sofu, Tanju; Ludewig, Hans; Tobita, Yoshiharu; Ohshima, Hiroyuki; Serre, Frederic
2011-06-01
This report summarizes the results of an expert-opinion elicitation activity designed to qualitatively assess the status and capabilities of currently available computer codes and models for accident analysis and reactor safety calculations of advanced sodium fast reactors, and identify important gaps. The twelve-member panel consisted of representatives from five U.S. National Laboratories (SNL, ANL, INL, ORNL, and BNL), the University of Wisconsin, the KAERI, the JAEA, and the CEA. The major portion of this elicitation activity occurred during a two-day meeting held on Aug. 10-11, 2010 at Argonne National Laboratory. There were two primary objectives of this work: (1) Identify computer codes currently available for SFR accident analysis and reactor safety calculations; and (2) Assess the status and capability of current US computer codes to adequately model the required accident scenarios and associated phenomena, and identify important gaps. During the review, panel members identified over 60 computer codes that are currently available in the international community to perform different aspects of SFR safety analysis for various event scenarios and accident categories. A brief description of each of these codes together with references (when available) is provided. An adaptation of the Predictive Capability Maturity Model (PCMM) for computational modeling and simulation is described for use in this work. The panel's assessment of the available US codes is presented in the form of nine tables, organized into groups of three for each of three risk categories considered: anticipated operational occurrences (AOOs), design basis accidents (DBA), and beyond design basis accidents (BDBA). A set of summary conclusions are drawn from the results obtained. At the highest level, the panel judged that current US code capabilities are adequate for licensing given reasonable margins, but expressed concern that US code development activities had stagnated and that the
Radiation transport phenomena and modeling. Part A: Codes; Part B: Applications with examples
Lorence, L.J. Jr.; Beutler, D.E.
1997-09-01
This report contains the notes from the second session of the 1997 IEEE Nuclear and Space Radiation Effects Conference Short Course on Applying Computer Simulation Tools to Radiation Effects Problems. Part A discusses the physical phenomena modeled in radiation transport codes and various types of algorithmic implementations. Part B gives examples of how these codes can be used to design experiments whose results can be easily analyzed and describes how to calculate quantities of interest for electronic devices.
Sharing phenotypic data: a coding system and a developmental model
Technology Transfer Automated Retrieval System (TEKTRAN)
Medicago truncatula is used worldwide as a model legume plant. A striking number of papers from numerous laboratories have been published on M. truncatula genomics. Topics range from whole genome transcript profiling to molecular mapping of traits. However, a detailed growth analysis has not been pe...
Cao, Dingcai; Zele, Andrew J.; Pokorny, Joel
2007-01-01
Reaction times for incremental and decremental stimuli were measured at five suprathreshold contrasts for six retinal illuminance levels where rods alone (0.002–0.2 Trolands), rods and cones (2–20 Trolands) or cones alone (200 Trolands) mediated detection. A 4-primary photostimulator allowed independent control of rod or cone excitations. This is the first report of reaction times to isolated rod or cone stimuli at mesopic light levels under the same adaptation conditions. The main findings are: 1) For rods, responses to decrements were faster than increments, but cone reaction times were closely similar. 2) At light levels where both systems were functional, rod reaction times were ~20 ms longer. The data were fitted with a computational model that incorporates rod and cone impulse response functions and a stimulus-dependent neural sensory component that triggers a motor response. Rod and cone impulse response functions were derived from published psychophysical two-pulse threshold data and temporal modulation transfer functions. The model fits were accomplished with a limited number of free parameters: two global parameters to estimate the irreducible minimum reaction time for each receptor type, and one local parameter for each reaction time versus contrast function. This is the first model to provide a neural basis for the variation in reaction time with retinal illuminance, stimulus contrast, stimulus polarity, and receptor class modulated. PMID:17346763
Modeling of BWR core meltdown accidents - for application in the MELRPI. MOD2 computer code
Koh, B R; Kim, S H; Taleyarkhan, R P; Podowski, M Z; Lahey, Jr, R T
1985-04-01
This report summarizes improvements and modifications made in the MELRPI computer code. A major difference between this new, updated version of the code, called MELRPI.MOD2, and the one reported previously, concerns the inclusion of a model for the BWR emergency core cooling systems (ECCS). This model and its computer implementation, the ECCRPI subroutine, account for various emergency injection modes, for both intact and rubblized geometries. Other changes to MELRPI deal with an improved model for canister wall oxidation, rubble bed modeling, and numerical integration of system equations. A complete documentation of the entire MELRPI.MOD2 code is also given, including an input guide, list of subroutines, sample input/output and program listing.
Pre-engineering Spaceflight Validation of Environmental Models and the 2005 HZETRN Simulation Code
NASA Technical Reports Server (NTRS)
Nealy, John E.; Cucinotta, Francis A.; Wilson, John W.; Badavi, Francis F.; Dachev, Ts. P.; Tomov, B. T.; Walker, Steven A.; DeAngelis, Giovanni; Blattnig, Steve R.; Atwell, William
2006-01-01
The HZETRN code has been identified by NASA for engineering design in the next phase of space exploration highlighting a return to the Moon in preparation for a Mars mission. In response, a new series of algorithms beginning with 2005 HZETRN, will be issued by correcting some prior limitations and improving control of propagated errors along with established code verification processes. Code validation processes will use new/improved low Earth orbit (LEO) environmental models with a recently improved International Space Station (ISS) shield model to validate computational models and procedures using measured data aboard ISS. These validated models will provide a basis for flight-testing the designs of future space vehicles and systems of the Constellation program in the LEO environment.
Reduced Fast Ion Transport Model For The Tokamak Transport Code TRANSP
Podesta,, Mario; Gorelenkova, Marina; White, Roscoe
2014-02-28
Fast ion transport models presently implemented in the tokamak transport code TRANSP [R. J. Hawryluk, in Physics of Plasmas Close to Thermonuclear Conditions, CEC Brussels, 1 , 19 (1980)] are not capturing important aspects of the physics associated with resonant transport caused by instabilities such as Toroidal Alfv en Eigenmodes (TAEs). This work describes the implementation of a fast ion transport model consistent with the basic mechanisms of resonant mode-particle interaction. The model is formulated in terms of a probability distribution function for the particle's steps in phase space, which is consistent with the MonteCarlo approach used in TRANSP. The proposed model is based on the analysis of fast ion response to TAE modes through the ORBIT code [R. B. White et al., Phys. Fluids 27 , 2455 (1984)], but it can be generalized to higher frequency modes (e.g. Compressional and Global Alfv en Eigenmodes) and to other numerical codes or theories.
The Nuremberg Code subverts human health and safety by requiring animal modeling
2012-01-01
Background The requirement that animals be used in research and testing in order to protect humans was formalized in the Nuremberg Code and subsequent national and international laws, codes, and declarations. Discussion We review the history of these requirements and contrast what was known via science about animal models then with what is known now. We further analyze the predictive value of animal models when used as test subjects for human response to drugs and disease. We explore the use of animals for models in toxicity testing as an example of the problem with using animal models. Summary We conclude that the requirements for animal testing found in the Nuremberg Code were based on scientifically outdated principles, compromised by people with a vested interest in animal experimentation, serve no useful function, increase the cost of drug development, and prevent otherwise safe and efficacious drugs and therapies from being implemented. PMID:22769234
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.
Reaction Diffusion Modeling of Calcium Dynamics with Realistic ER Geometry
Means, Shawn; Smith, Alexander J.; Shepherd, Jason; Shadid, John; Fowler, John; Wojcikiewicz, Richard J. H.; Mazel, Tomas; Smith, Gregory D.; Wilson, Bridget S.
2006-01-01
We describe a finite-element model of mast cell calcium dynamics that incorporates the endoplasmic reticulum's complex geometry. The model is built upon a three-dimensional reconstruction of the endoplasmic reticulum (ER) from an electron tomographic tilt series. Tetrahedral meshes provide volumetric representations of the ER lumen, ER membrane, cytoplasm, and plasma membrane. The reaction-diffusion model simultaneously tracks changes in cytoplasmic and ER intraluminal calcium concentrations and includes luminal and cytoplasmic protein buffers. Transport fluxes via PMCA, SERCA, ER leakage, and Type II IP3 receptors are also represented. Unique features of the model include stochastic behavior of IP3 receptor calcium channels and comparisons of channel open times when diffusely distributed or aggregated in clusters on the ER surface. Simulations show that IP3R channels in close proximity modulate activity of their neighbors through local Ca2+ feedback effects. Cytoplasmic calcium levels rise higher, and ER luminal calcium concentrations drop lower, after IP3-mediated release from receptors in the diffuse configuration. Simulation results also suggest that the buffering capacity of the ER, and not restricted diffusion, is the predominant factor influencing average luminal calcium concentrations. PMID:16617072
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
Potential capabilities of Reynolds stress turbulence model in the COMMIX-RSM code
NASA Technical Reports Server (NTRS)
Chang, F. C.; Bottoni, M.
1994-01-01
A Reynolds stress turbulence model has been implemented in the COMMIX code, together with transport equations describing turbulent heat fluxes, variance of temperature fluctuations, and dissipation of turbulence kinetic energy. The model has been verified partially by simulating homogeneous turbulent shear flow, and stable and unstable stratified shear flows with strong buoyancy-suppressing or enhancing turbulence. This article outlines the model, explains the verifications performed thus far, and discusses potential applications of the COMMIX-RSM code in several domains, including, but not limited to, analysis of thermal striping in engineering systems, simulation of turbulence in combustors, and predictions of bubbly and particulate flows.
Modeling Code Is Helping Cleveland Develop New Products
NASA Technical Reports Server (NTRS)
1998-01-01
Master Builders, Inc., is a 350-person company in Cleveland, Ohio, that develops and markets specialty chemicals for the construction industry. Developing new products involves creating many potential samples and running numerous tests to characterize the samples' performance. Company engineers enlisted NASA's help to replace cumbersome physical testing with computer modeling of the samples' behavior. Since the NASA Lewis Research Center's Structures Division develops mathematical models and associated computation tools to analyze the deformation and failure of composite materials, its researchers began a two-phase effort to modify Lewis' Integrated Composite Analyzer (ICAN) software for Master Builders' use. Phase I has been completed, and Master Builders is pleased with the results. The company is now working to begin implementation of Phase II.
A multi-pathway model for photosynthetic reaction center.
Qin, M; Shen, H Z; Yi, X X
2016-03-28
Charge separation 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. Here, we propose a biological quantum heat engine (BQHE) motivated by Photosystem II reaction center (PSII RC) to describe the charge separation. Our model mainly considers two charge-separation pathways which is more than that typically considered in the published literature. We explore how these cross-couplings increase the current and power of the charge separation and discuss the effects of multiple pathways in terms of current and power. The robustness of the BQHE against the charge recombination in natural PSII RC and dephasing induced by environments is also explored, and extension from two pathways to multiple pathways is made. These results suggest that noise-induced quantum coherence helps to suppress the influence of acceptor-to-donor charge recombination, and besides, nature-mimicking architectures with engineered multiple pathways for charge separations might be better for artificial solar energy devices considering the influence of environments. PMID:27036480
Modeling chemical reactions in laser-induced plasmas
NASA Astrophysics Data System (ADS)
Shabanov, S. V.; Gornushkin, I. B.
2015-11-01
Under the assumption of local thermal equilibrium, a numerical algorithm is proposed to find the equation of state for laser-induced plasmas (LIPs) in which chemical reactions are permitted in addition to ionization processes. The Coulomb interaction in plasma is accounted for by the Debye-Hückel method. The algorithm is used to calculate the equation of state for LIPs containing carbon, silicon, nitrogen, and argon. The equilibrium reaction constants are calculated using the latest experimental and ab initio data of spectroscopic constants for the molecules {N}_2, {C}_2, {Si}_2, {CN}, {SiN}, {SiC} and their ions. The algorithm is incorporated into a fluid dynamic numerical model based on the Navier-Stokes equations describing an expansion of LIP plumes into an ambient gas. The dynamics of LIP plumes obtained by the ablation of SiC, solid silicon, or solid carbon in an ambient gas containing {N}_2 and Ar is simulated to study formation of molecules and molecular ions.
A multi-pathway model for photosynthetic reaction center
NASA Astrophysics Data System (ADS)
Qin, M.; Shen, H. Z.; Yi, X. X.
2016-03-01
Charge separation 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. Here, we propose a biological quantum heat engine (BQHE) motivated by Photosystem II reaction center (PSII RC) to describe the charge separation. Our model mainly considers two charge-separation pathways which is more than that typically considered in the published literature. We explore how these cross-couplings increase the current and power of the charge separation and discuss the effects of multiple pathways in terms of current and power. The robustness of the BQHE against the charge recombination in natural PSII RC and dephasing induced by environments is also explored, and extension from two pathways to multiple pathways is made. These results suggest that noise-induced quantum coherence helps to suppress the influence of acceptor-to-donor charge recombination, and besides, nature-mimicking architectures with engineered multiple pathways for charge separations might be better for artificial solar energy devices considering the influence of environments.
Development of a model and computer code to describe solar grade silicon production processes
NASA Technical Reports Server (NTRS)
Gould, R. K.; Srivastava, R.
1979-01-01
Two computer codes were developed for describing flow reactors in which high purity, solar grade silicon is produced via reduction of gaseous silicon halides. The first is the CHEMPART code, an axisymmetric, marching code which treats two phase flows with models describing detailed gas-phase chemical kinetics, particle formation, and particle growth. It can be used to described flow reactors in which reactants, mix, react, and form a particulate phase. Detailed radial gas-phase composition, temperature, velocity, and particle size distribution profiles are computed. Also, deposition of heat, momentum, and mass (either particulate or vapor) on reactor walls is described. The second code is a modified version of the GENMIX boundary layer code which is used to compute rates of heat, momentum, and mass transfer to the reactor walls. This code lacks the detailed chemical kinetics and particle handling features of the CHEMPART code but has the virtue of running much more rapidly than CHEMPART, while treating the phenomena occurring in the boundary layer in more detail.
Metabolic Free Energy and Biological Codes: A 'Data Rate Theorem' Aging Model.
Wallace, Rodrick
2015-06-01
A famous argument by Maturana and Varela (Autopoiesis and cognition. Reidel, Dordrecht, 1980) holds that the living state is cognitive at every scale and level of organization. Since it is possible to associate many cognitive processes with 'dual' information sources, pathologies can sometimes be addressed using statistical models based on the Shannon Coding, the Shannon-McMillan Source Coding, the Rate Distortion, and the Data Rate Theorems, which impose necessary conditions on information transmission and system control. Deterministic-but-for-error biological codes do not directly invoke cognition, but may be essential subcomponents within larger cognitive processes. A formal argument, however, places such codes within a similar framework, with metabolic free energy serving as a 'control signal' stabilizing biochemical code-and-translator dynamics in the presence of noise. Demand beyond available energy supply triggers punctuated destabilization of the coding channel, affecting essential biological functions. Aging, normal or prematurely driven by psychosocial or environmental stressors, must interfere with the routine operation of such mechanisms, initiating the chronic diseases associated with senescence. Amyloid fibril formation, intrinsically disordered protein logic gates, and cell surface glycan/lectin 'kelp bed' logic gates are reviewed from this perspective. The results generalize beyond coding machineries having easily recognizable symmetry modes, and strip a layer of mathematical complication from the study of phase transitions in nonequilibrium biological systems. PMID:25185747
Modelling the Maillard reaction during the cooking of a model cheese.
Bertrand, Emmanuel; Meyer, Xuân-Mi; Machado-Maturana, Elizabeth; Berdagué, Jean-Louis; Kondjoyan, Alain
2015-10-01
During processing and storage of industrial processed cheese, odorous compounds are formed. Some of them are potentially unwanted for the flavour of the product. To reduce the appearance of these compounds, a methodological approach was employed. It consists of: (i) the identification of the key compounds or precursors responsible for the off-flavour observed, (ii) the monitoring of these markers during the heat treatments applied to the cheese medium, (iii) the establishment of an observable reaction scheme adapted from a literature survey to the compounds identified in the heated cheese medium (iv) the multi-responses stoichiokinetic modelling of these reaction markers. Systematic two-dimensional gas chromatography time-of-flight mass spectrometry was used for the semi-quantitation of trace compounds. Precursors were quantitated by high-performance liquid chromatography. The experimental data obtained were fitted to the model with 14 elementary linked reactions forming a multi-response observable reaction scheme. PMID:25872449
The Role of Coding Time in Estimating and Interpreting Growth Curve Models.
ERIC Educational Resources Information Center
Biesanz, Jeremy C.; Deeb-Sossa, Natalia; Papadakis, Alison A.; Bollen, Kenneth A.; Curran, Patrick J.
2004-01-01
The coding of time in growth curve models has important implications for the interpretation of the resulting model that are sometimes not transparent. The authors develop a general framework that includes predictors of growth curve components to illustrate how parameter estimates and their standard errors are exactly determined as a function of…
Assessment of Turbulence-Chemistry Interaction Models in the National Combustion Code (NCC) - Part I
NASA Technical Reports Server (NTRS)
Wey, Thomas Changju; Liu, Nan-suey
2011-01-01
This paper describes the implementations of the linear-eddy model (LEM) and an Eulerian FDF/PDF model in the National Combustion Code (NCC) for the simulation of turbulent combustion. The impacts of these two models, along with the so called laminar chemistry model, are then illustrated via the preliminary results from two combustion systems: a nine-element gas fueled combustor and a single-element liquid fueled combustor.
The modelling of wall condensation with noncondensable gases for the containment codes
Leduc, C.; Coste, P.; Barthel, V.; Deslandes, H.
1995-09-01
This paper presents several approaches in the modelling of wall condensation in the presence of noncondensable gases for containment codes. The lumped-parameter modelling and the local modelling by 3-D codes are discussed. Containment analysis codes should be able to predict the spatial distributions of steam, air, and hydrogen as well as the efficiency of cooling by wall condensation in both natural convection and forced convection situations. 3-D calculations with a turbulent diffusion modelling are necessary since the diffusion controls the local condensation whereas the wall condensation may redistribute the air and hydrogen mass in the containment. A fine mesh modelling of film condensation in forced convection has been in the developed taking into account the influence of the suction velocity at the liquid-gas interface. It is associated with the 3-D model of the TRIO code for the gas mixture where a k-{xi} turbulence model is used. The predictions are compared to the Huhtiniemi`s experimental data. The modelling of condensation in natural convection or mixed convection is more complex. As no universal velocity and temperature profile exist for such boundary layers, a very fine nodalization is necessary. More simple models integrate equations over the boundary layer thickness, using the heat and mass transfer analogy. The model predictions are compared with a MIT experiment. For the containment compartments a two node model is proposed using the lumped parameter approach. Heat and mass transfer coefficients are tested on separate effect tests and containment experiments. The CATHARE code has been adapted to perform such calculations and shows a reasonable agreement with data.
a Model Study of Complex Behavior in the Belousov - Reaction.
NASA Astrophysics Data System (ADS)
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
Procedural Code Generation vs Static Expansion in Modelling Languages for Constraint Programming
NASA Astrophysics Data System (ADS)
Martin, Julien; Martinez, Thierry; Fages, François
To make constraint programming easier to use by the non-programmers, a lot of work has been devoted to the design of front-end modelling languages using logical and algebraic notations instead of programming constructs. The transformation to an executable constraint program can be performed by fundamentally two compilation schemas: either by a static expansion of the model in a flat constraint satisfaction problem (e.g. Zinc, Rules2CP, Essence) or by generation of procedural code (e.g. OPL, Comet). In this paper, we compare both compilation schemas. For this, we consider the rule-based modelling language Rules2CP with its static exansion mechanism and describe with a formal system a new compilation schema which proceeds by generation of procedural code. We analyze the complexity of both compilation schemas, and present some performance figures of both the compilation process and the generated code on a benchmark of scheduling and bin packing problems.
Implementation of an anomalous radial transport model for continuum kinetic edge codes
NASA Astrophysics Data System (ADS)
Bodi, K.; Krasheninnikov, S. I.; Cohen, R. H.; Rognlien, T. D.
2007-11-01
Radial plasma transport in magnetic fusion devices is often dominated by plasma turbulence compared to neoclassical collisional transport. Continuum kinetic edge codes [such as the (2d,2v) transport version of TEMPEST and also EGK] compute the collisional transport directly, but there is a need to model the anomalous transport from turbulence for long-time transport simulations. Such a model is presented and results are shown for its implementation in the TEMPEST gyrokinetic edge code. The model includes velocity-dependent convection and diffusion coefficients expressed as a Hermite polynominals in velocity. The specification of the Hermite coefficients can be set, e.g., by specifying the ratio of particle and energy transport as in fluid transport codes. The anomalous transport terms preserve the property of no particle flux into unphysical regions of velocity space. TEMPEST simulations are presented showing the separate control of particle and energy anomalous transport, and comparisons are made with neoclassical transport also included.
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.
NASA Astrophysics Data System (ADS)
Dwivedi, Sunil; Horie, Yasuyuki
2011-06-01
PBRB model for reactive composites simulates the reaction initiation and growth leading to detonation with built-in models for multiple individual as well as coupled phenomena: pre-existing statistical pore distribution, energy dissipation during shock loading and hot spot formations, surface temperature increase of the planar pore surfaces, surface reaction by sublimation, gas phase reaction, gas phase temperature rise and reverse heat flow to the pore surface aiding the surface reaction, solid phase heat conduction, etc. 1D idealized hot spot cell (1DHSC) version of the 3D PBRB model has been converted to a vectorized EOS form for the first time. Results validating the model with the pop plot of RDX in agreement with data through simulation of an assumed plate impact experiment will be presented. In addition, the effect of the surface sublimation model parameters on the rate of reaction, detonation shock pressure, and von-Neumann's peak for thin and thick inert impactor will be presented. We acknowledge Dr. Betsy Rice (ARL), Dr. Suhithi Peiris (DTRA) and Dr. John Brennan (ARL) for their support and discussion. This work is supported by Eglin AFB contract FA8651-08-0108/027 and in part by DTRA contract HDTRA-1-10-1-0035.
Model studies on the first enzyme-catalyzed Ugi reaction.
Kłossowski, Szymon; Wiraszka, Barbara; Berłożecki, Stanisław; Ostaszewski, Ryszard
2013-02-01
Multicomponent reactions are powerful tools for organic chemistry, and among them, the Ugi reaction provides remarkable improvement in many fields of organic chemistry such us combinatorial chemistry, medicinal chemistry, and peptide chemistry. A new, enzyme-catalyzed example of the Ugi three-component reaction is presented. The studies include the selection of an enzyme as well as determination of the scope and limitations of the newly described reaction. The presented method combines the enzyme promiscuity and multicomponent reaction advantages in the first one-pot formation of dipeptide 1. PMID:23343100
Transport Corrections in Nodal Diffusion Codes for HTR Modeling
Abderrafi M. Ougouag; Frederick N. Gleicher
2010-08-01
The cores and reflectors of High Temperature Reactors (HTRs) of the Next Generation Nuclear Plant (NGNP) type are dominantly diffusive media from the point of view of behavior of the neutrons and their migration between the various structures of the reactor. This means that neutron diffusion theory is sufficient for modeling most features of such reactors and transport theory may not be needed for most applications. Of course, the above statement assumes the availability of homogenized diffusion theory data. The statement is true for most situations but not all. Two features of NGNP-type HTRs require that the diffusion theory-based solution be corrected for local transport effects. These two cases are the treatment of burnable poisons (BP) in the case of the prismatic block reactors and, for both pebble bed reactor (PBR) and prismatic block reactor (PMR) designs, that of control rods (CR) embedded in non-multiplying regions near the interface between fueled zones and said non-multiplying zones. The need for transport correction arises because diffusion theory-based solutions appear not to provide sufficient fidelity in these situations.
Klevgard, L.A.; Taylor, Z.T.; Lucas, R.G.
1995-01-01
This report is one in a series of documents describing research activities in support of the US Department of Energy (DOE) Building Energy Codes Program. The Pacific Northwest Laboratory (PNL) leads the program for DOE. The goal of the program is to develop and support the adopting, implementation, and enforcement of Federal, State, and Local energy codes for new buildings. The program approach to meeting the goal is to initiate and manage individual research and standards and guidelines development efforts that are planned and conducted in cooperation with representatives from throughout the buildings community. Projects under way involve practicing architects and engineers, professional societies and code organizations, industry representatives, and researchers from the private sector and national laboratories. Research results and technical justifications for standards criteria are provided to standards development and model code organizations and to Federal, State, and local jurisdictions as a basis to update their codes and standards. This effort helps to ensure that building standards incorporate the latest research results to achieve maximum energy savings in new buildings, yet remain responsive to the needs of the affected professions, organizations, and jurisdictions. Also supported are the implementation, deployment, and use of energy-efficient codes and standards. This report documents findings from an analysis conducted by PNL of the State`s building codes to determine if the codes meet or exceed the 1992 MEC energy efficiency requirements (CABO 1992a).
Pulsed Inductive Thruster (PIT): Modeling and Validation Using the MACH2 Code
NASA Technical Reports Server (NTRS)
Schneider, Steven (Technical Monitor); Mikellides, Pavlos G.
2003-01-01
Numerical modeling of the Pulsed Inductive Thruster exercising the magnetohydrodynamics code, MACH2 aims to provide bilateral validation of the thruster's measured performance and the code's capability of capturing the pertinent physical processes. Computed impulse values for helium and argon propellants demonstrate excellent correlation to the experimental data for a range of energy levels and propellant-mass values. The effects of the vacuum tank wall and massinjection scheme were investigated to show trivial changes in the overall performance. An idealized model for these energy levels and propellants deduces that the energy expended to the internal energy modes and plasma dissipation processes is independent of the propellant type, mass, and energy level.
Miley, T.B.; Ouderkirk, S.J.; Nichols, W.E.; Eslinger, P.W.
1993-01-01
The primary objective of the Hanford Environmental Dose Reconstruction (HEDR) Project is to estimate the radiation dose that individuals could have received as a result of emissions since 1944 from the US Department of Energy`s (DOE) Hanford Site near Richland, Washington. One of the major objectives of the HEDR Project is to develop several computer codes to model the airborne releases. transport and envirorunental accumulation of radionuclides resulting from Hanford operations from 1944 through 1972. In July 1992, the HEDR Project Manager determined that the computer codes being developed (DESCARTES, calculation of environmental accumulation from airborne releases, and CIDER, dose calculations from environmental accumulation) were not sufficient to create accurate models. A team of HEDR staff members developed a plan to assure that computer codes would meet HEDR Project goals. The plan consists of five tasks: (1) code requirements definition. (2) scoping studies, (3) design specifications, (4) benchmarking, and (5) data modeling. This report defines the data requirements for the DESCARTES and CIDER codes.
NASA Astrophysics Data System (ADS)
Jacques, Diederik; Gérard, Fréderic; Mayer, Uli; Simunek, Jirka; Leterme, Bertrand
2016-04-01
A large number of organic matter degradation, CO2 transport and dissolved organic matter models have been developed during the last decades. However, organic matter degradation models are in many cases strictly hard-coded in terms of organic pools, degradation kinetics and dependency on environmental variables. The scientific input of the model user is typically limited to the adjustment of input parameters. In addition, the coupling with geochemical soil processes including aqueous speciation, pH-dependent sorption and colloid-facilitated transport are not incorporated in many of these models, strongly limiting the scope of their application. Furthermore, the most comprehensive organic matter degradation models are combined with simplified representations of flow and transport processes in the soil system. We illustrate the capability of generic reactive transport codes to overcome these shortcomings. The formulations of reactive transport codes include a physics-based continuum representation of flow and transport processes, while biogeochemical reactions can be described as equilibrium processes constrained by thermodynamic principles and/or kinetic reaction networks. The flexibility of these type of codes allows for straight-forward extension of reaction networks, permits the inclusion of new model components (e.g.: organic matter pools, rate equations, parameter dependency on environmental conditions) and in such a way facilitates an application-tailored implementation of organic matter degradation models and related processes. A numerical benchmark involving two reactive transport codes (HPx and MIN3P) demonstrates how the process-based simulation of transient variably saturated water flow (Richards equation), solute transport (advection-dispersion equation), heat transfer and diffusion in the gas phase can be combined with a flexible implementation of a soil organic matter degradation model. The benchmark includes the production of leachable organic matter
Modeling of cylindrical alkaline cells III. Mixed-reaction model for the anode
Chen, Jenn-Shing; Cheh, H.Y. )
1993-05-01
A mixed-reaction model has been developed to simulate the discharge behavior of cylindrical alkaline zinc-manganese dioxide primary cells. The analysis of the system considers a whole prismatic cell consisting of a zinc amalgam anode, an inert porous separator, and a manganese dioxide cathode. The domain of investigation extends from the anode to the cathode current collector. The model is based on a macrohomogeneous theory of porous electrodes and includes considerations for the ohmic potential drop, diffusion and convection in the electrolyte, change in porosity and electrolyte decomposition due to chemical and electrochemical reactions, charge-transfer effects, and ionic transport in a concentrated electrolyte. The anode is considered to be a reversible, nonpolarizable electrode with two anodic reactions occurring simultaneously. A parameter which is based on the ratio of the extent of the two reactions is used to characterize the anode-mixed reactions. A solid-state proton diffusion as well as a direct charge transfer are used to describe the cathodic reaction. The performance between cells of different sizes is compared at the same galvanostatic discharge rates per unit cathode mass. Sources of polarization are identified, and the influence of cell behavior by the different operating variables are examined.
Kroeger, P.G.; Kennett, R.J.; Colman, J.; Ginsberg, T. )
1991-10-01
This report documents the THATCH code, which can be used to model general thermal and flow networks of solids and coolant channels in two-dimensional r-z geometries. The main application of THATCH is to model reactor thermo-hydraulic transients in High-Temperature Gas-Cooled Reactors (HTGRs). The available modules simulate pressurized or depressurized core heatup transients, heat transfer to general exterior sinks or to specific passive Reactor Cavity Cooling Systems, which can be air or water-cooled. Graphite oxidation during air or water ingress can be modelled, including the effects of added combustion products to the gas flow and the additional chemical energy release. A point kinetics model is available for analyzing reactivity excursions; for instance due to water ingress, and also for hypothetical no-scram scenarios. For most HTGR transients, which generally range over hours, a user-selected nodalization of the core in r-z geometry is used. However, a separate model of heat transfer in the symmetry element of each fuel element is also available for very rapid transients. This model can be applied coupled to the traditional coarser r-z nodalization. This report described the mathematical models used in the code and the method of solution. It describes the code and its various sub-elements. Details of the input data and file usage, with file formats, is given for the code, as well as for several preprocessing and postprocessing options. The THATCH model of the currently applicable 350 MW{sub th} reactor is described. Input data for four sample cases are given with output available in fiche form. Installation requirements and code limitations, as well as the most common error indications are listed. 31 refs., 23 figs., 32 tabs.
NASA Astrophysics Data System (ADS)
Kundu, A.; Santra, S.; Pal, A.; Chattopadhyay, D.; Nayak, B. K.; Saxena, A.; Kailas, S.
2016-07-01
Background: Complete fusion cross section measurements involving weakly bound projectiles show suppression at above-barrier energies compared to coupled-channels (CC) calculations, but no definite conclusion could be drawn for sub-barrier energies. Different CC models often lead to contrasting results. Purpose: We aim to investigate the differences in the fusion cross sections predicted by commonly used CC calculations, using codes such as fresco and ccfull, when compared to experimental data. Methods: The fusion cross sections are normalized to a dimensionless form by isolating the effect of only dynamic channel couplings calculated by both fresco and ccfull, by the method of fusion functions, and compared to a universal fusion function. This acts as a probe for obtaining the model dependence of fusion. Results: A difference is observed between the predictions of fresco and ccfull for all the reactions involving Li,76 as projectiles, and it is noticeably more for systems involving 7Li. Conclusions: With the theoretical foundations of the two CC models being different, their calculation of fusion is different even for the same system. The conclusion about the enhancement or suppression of fusion cross sections is model dependent.
NASA Technical Reports Server (NTRS)
Snyder, Aaron; Banks, Bruce; Miller, Sharon; Stueber, Thomas; Sechkar, Edward
2001-01-01
A numerical procedure is presented to calculate transmittance degradation caused by contaminant films on spacecraft surfaces produced through the interaction of orbital atomic oxygen (AO) with volatile silicones and hydrocarbons from spacecraft components. In the model, contaminant accretion is dependent on the adsorption of species, depletion reactions due to gas-surface collisions, desorption, and surface reactions between AO and silicone producing SiO(x), (where x is near 2). A detailed description of the procedure used to calculate the constituents of the contaminant layer is presented, including the equations that govern the evolution of fractional coverage by specie type. As an illustrative example of film growth, calculation results using a prototype code that calculates the evolution of surface coverage by specie type is presented and discussed. An example of the transmittance degradation caused by surface interaction of AO with deposited contaminant is presented for the case of exponentially decaying contaminant flux. These examples are performed using hypothetical values for the process parameters.
Review of the materials-chemistry models in the VICTORIA code
NASA Astrophysics Data System (ADS)
Olander, D. R.; Mubayi, Vinod
Recently a Peer Review Committee established by the US Nuclear Regulatory Commission issued its report on VICTORIA, a detailed mechanistic computer code that addresses the release of fission products from degraded reactor fuel and the ex-core behavior of the released material. The present paper summarizes the findings of the report relevant to the materials-chemistry aspects of the code that apply chiefly to the high-temperature, steam-hydrogen environment of the degrading fuel and cladding. In addition to reviewing the theoretical foundation of the mechanisms used in the code, the assessment utilizes the `test problem' technique. In this method, the code (or its methods) are applied to very simple fuel and cladding systems with variations of input conditions, code flags, and material properties. The output is judged against expected behavior for each change. The topics treated include the thermochemical database, the code's method of treating interphase equilibria, the model of fission product release, and the treatment of cladding oxidation and hydrogen production.
NASA Astrophysics Data System (ADS)
Saaltink, Maarten W.; Vilarrasa, Victor; De Gaspari, Francesca; Silva, Orlando; Carrera, Jesús; Rötting, Tobias S.
2013-12-01
CO2 injection and storage in deep saline aquifers involves many coupled processes, including multiphase flow, heat and mass transport, rock deformation and mineral precipitation and dissolution. Coupling is especially critical in carbonate aquifers, where minerals will tend to dissolve in response to the dissolution of CO2 into the brine. The resulting neutralization will drive further dissolution of both CO2 and calcite. This suggests that large cavities may be formed and that proper simulation may require full coupling of reactive transport and multiphase flow. We show that solving the latter may suffice whenever two requirements are met: (1) all reactions can be assumed to occur in equilibrium and (2) the chemical system can be calculated as a function of the state variables of the multiphase flow model (i.e., liquid and gas pressure, and temperature). We redefine the components of multiphase flow codes (traditionally, water and CO2), so that they are conservative for all reactions of the chemical system. This requires modifying the traditional constitutive relationships of the multiphase flow codes, but yields the concentrations of all species and all reaction rates by simply performing speciation and mass balance calculations at the end of each time step. We applied this method to the H2O-CO2-Na-Cl-CaCO3 system, so as to model CO2 injection into a carbonate aquifer containing brine. Results were very similar to those obtained with traditional formulations, which implies that full coupling of reactive transport and multi-phase flow is not really needed for this kind of systems, but the resulting simplifications may make it advisable even for cases where the above requirements are not met. Regarding the behavior of carbonate rocks, we find that porosity development near the injection well is small because of the low solubility of calcite. Moreover, dissolution concentrates at the front of the advancing CO2 plume because the brine below the plume tends to reach
Burke, G.J.
1988-04-08
Computer modeling of antennas, since its start in the late 1960's, has become a powerful and widely used tool for antenna design. Computer codes have been developed based on the Method-of-Moments, Geometrical Theory of Diffraction, or integration of Maxwell's equations. Of such tools, the Numerical Electromagnetics Code-Method of Moments (NEC) has become one of the most widely used codes for modeling resonant sized antennas. There are several reasons for this including the systematic updating and extension of its capabilities, extensive user-oriented documentation and accessibility of its developers for user assistance. The result is that there are estimated to be several hundred users of various versions of NEC world wide. 23 refs., 10 figs.
Creating 3-dimensional Models of the Photosphere using the SIR Code
NASA Astrophysics Data System (ADS)
Thonhofer, S.; Utz, D.; Jurčák, J.; Pauritsch, J.; Hanslmeier, A.; Lemmerer, B.
A high-resolution 3-dimensional model of the photospheric magnetic field is essential for the investigation of magnetic features such as sunspots, pores or smaller elements like single flux tubes seen as magnetic bright points. The SIR code is an advanced inversion code that retrieves physical quantities, e.g. magnetic field, from Stokes profiles. Based on this code, we developed a program for automated inversion of Hinode SOT/SP data and for storing these results in 3-dimensional data cubes in the form of fits files. We obtained models of the temperature, magnetic field strength, magnetic field angles and LOS-velocity in a region of the quiet sun. We will give a first discussion of those parameters in regards of small scale magnetic fields and what we can obtain and learn in the future.
Development Of Sputtering Models For Fluids-Based Plasma Simulation Codes
NASA Astrophysics Data System (ADS)
Veitzer, Seth; Beckwith, Kristian; Stoltz, Peter
2015-09-01
Rf-driven plasma devices such as ion sources and plasma processing devices for many industrial and research applications benefit from detailed numerical modeling. Simulation of these devices using explicit PIC codes is difficult due to inherent separations of time and spatial scales. One alternative type of model is fluid-based codes coupled with electromagnetics, that are applicable to modeling higher-density plasmas in the time domain, but can relax time step requirements. To accurately model plasma-surface processes, such as physical sputtering and secondary electron emission, kinetic particle models have been developed, where particles are emitted from a material surface due to plasma ion bombardment. In fluid models plasma properties are defined on a cell-by-cell basis, and distributions for individual particle properties are assumed. This adds a complexity to surface process modeling, which we describe here. We describe the implementation of sputtering models into the hydrodynamic plasma simulation code USim, as well as methods to improve the accuracy of fluids-based simulation of plasmas-surface interactions by better modeling of heat fluxes. This work was performed under the auspices of the Department of Energy, Office of Basic Energy Sciences Award #DE-SC0009585.
Reaction time in ankle movements: a diffusion model analysis
Michmizos, Konstantinos P.; Krebs, Hermano Igo
2015-01-01
Reaction time (RT) is one of the most commonly used measures of neurological function and dysfunction. Despite the extensive studies on it, no study has ever examined the RT in the ankle. Twenty-two subjects were recruited to perform simple, 2- and 4-choice RT tasks by visually guiding a cursor inside a rectangular target with their ankle. RT did not change with spatial accuracy constraints imposed by different target widths in the direction of the movement. RT increased as a linear function of potential target stimuli, as would be predicted by Hick–Hyman law. Although the slopes of the regressions were similar, the intercept in dorsal–plantar (DP) direction was significantly smaller than the intercept in inversion–eversion (IE) direction. To explain this difference, we used a hierarchical Bayesian estimation of the Ratcliff's (Psychol Rev 85:59, 1978) diffusion model parameters and divided processing time into cognitive components. The model gave a good account of RTs, their distribution and accuracy values, and hence provided a testimony that the non-decision processing time (overlap of posterior distributions between DP and IE < 0.045), the boundary separation (overlap of the posterior distributions < 0.1) and the evidence accumulation rate (overlap of the posterior distributions < 0.01) components of the RT accounted for the intercept difference between DP and IE. The model also proposed that there was no systematic change in non-decision processing time or drift rate when spatial accuracy constraints were altered. The results were in agreement with the memory drum hypothesis and could be further justified neurophysiologically by the larger innervation of the muscles controlling DP movements. This study might contribute to assessing deficits in sensorimotor control of the ankle and enlighten a possible target for correction in the framework of our on-going effort to develop robotic therapeutic interventions to the ankle of children with cerebral palsy
Development of a numerical computer code and circuit element models for simulation of firing systems
Carpenter, K.H. . Dept. of Electrical and Computer Engineering)
1990-07-02
Numerical simulation of firing systems requires both the appropriate circuit analysis framework and the special element models required by the application. We have modified the SPICE circuit analysis code (version 2G.6), developed originally at the Electronic Research Laboratory of the University of California, Berkeley, to allow it to be used on MSDOS-based, personal computers and to give it two additional circuit elements needed by firing systems--fuses and saturating inductances. An interactive editor and a batch driver have been written to ease the use of the SPICE program by system designers, and the interactive graphical post processor, NUTMEG, supplied by U. C. Berkeley with SPICE version 3B1, has been interfaced to the output from the modified SPICE. Documentation and installation aids have been provided to make the total software system accessible to PC users. Sample problems show that the resulting code is in agreement with the FIRESET code on which the fuse model was based (with some modifications to the dynamics of scaling fuse parameters). In order to allow for more complex simulations of firing systems, studies have been made of additional special circuit elements--switches and ferrite cored inductances. A simple switch model has been investigated which promises to give at least a first approximation to the physical effects of a non ideal switch, and which can be added to the existing SPICE circuits without changing the SPICE code itself. The effect of fast rise time pulses on ferrites has been studied experimentally in order to provide a base for future modeling and incorporation of the dynamic effects of changes in core magnetization into the SPICE code. This report contains detailed accounts of the work on these topics performed during the period it covers, and has appendices listing all source code written documentation produced.
Users manual and modeling improvements for axial turbine design and performance computer code TD2-2
NASA Technical Reports Server (NTRS)
Glassman, Arthur J.
1992-01-01
Computer code TD2 computes design point velocity diagrams and performance for multistage, multishaft, cooled or uncooled, axial flow turbines. This streamline analysis code was recently modified to upgrade modeling related to turbine cooling and to the internal loss correlation. These modifications are presented in this report along with descriptions of the code's expanded input and output. This report serves as the users manual for the upgraded code, which is named TD2-2.
Processing of chemical sensor arrays with a biologically inspired model of olfactory coding.
Raman, Baranidharan; Sun, Ping A; Gutierrez-Galvez, Agustin; Gutierrez-Osuna, Ricardo
2006-07-01
This paper presents a computational model for chemical sensor arrays inspired by the first two stages in the olfactory pathway: distributed coding with olfactory receptor neurons and chemotopic convergence onto glomerular units. We propose a monotonic concentration-response model that maps conventional sensor-array inputs into a distributed activation pattern across a large population of neuroreceptors. Projection onto glomerular units in the olfactory bulb is then simulated with a self-organizing model of chemotopic convergence. The pattern recognition performance of the model is characterized using a database of odor patterns from an array of temperature modulated chemical sensors. The chemotopic code achieved by the proposed model is shown to improve the signal-to-noise ratio available at the sensor inputs while being consistent with results from neurobiology. PMID:16856663
Overview of the Graphical User Interface for the GERM Code (GCR Event-Based Risk Model
NASA Technical Reports Server (NTRS)
Kim, Myung-Hee; Cucinotta, Francis A.
2010-01-01
The descriptions of biophysical events from heavy ions are of interest in radiobiology, cancer therapy, and space exploration. The biophysical description of the passage of heavy ions in tissue and shielding materials is best described by a stochastic approach that includes both ion track structure and nuclear interactions. A new computer model called the GCR Event-based Risk Model (GERM) code was developed for the description of biophysical events from heavy ion beams at the NASA Space Radiation Laboratory (NSRL). The GERM code calculates basic physical and biophysical quantities of high-energy protons and heavy ions that have been studied at NSRL for the purpose of simulating space radiobiological effects. For mono-energetic beams, the code evaluates the linear-energy transfer (LET), range (R), and absorption in tissue equivalent material for a given Charge (Z), Mass Number (A) and kinetic energy (E) of an ion. In addition, a set of biophysical properties are evaluated such as the Poisson distribution of ion or delta-ray hits for a specified cellular area, cell survival curves, and mutation and tumor probabilities. The GERM code also calculates the radiation transport of the beam line for either a fixed number of user-specified depths or at multiple positions along the Bragg curve of the particle. The contributions from primary ion and nuclear secondaries are evaluated. The GERM code accounts for the major nuclear interaction processes of importance for describing heavy ion beams, including nuclear fragmentation, elastic scattering, and knockout-cascade processes by using the quantum multiple scattering fragmentation (QMSFRG) model. The QMSFRG model has been shown to be in excellent agreement with available experimental data for nuclear fragmentation cross sections, and has been used by the GERM code for application to thick target experiments. The GERM code provides scientists participating in NSRL experiments with the data needed for the interpretation of their
ERIC Educational Resources Information Center
Wang, Yanqing; Li, Hang; Feng, Yuqiang; Jiang, Yu; Liu, Ying
2012-01-01
The traditional assessment approach, in which one single written examination counts toward a student's total score, no longer meets new demands of programming language education. Based on a peer code review process model, we developed an online assessment system called "EduPCR" and used a novel approach to assess the learning of computer…
7 CFR Exhibit E to Subpart A of... - Voluntary National Model Building Codes
Code of Federal Regulations, 2010 CFR
2010-01-01
... 7 Agriculture 12 2010-01-01 2010-01-01 false Voluntary National Model Building Codes E Exhibit E to Subpart A of Part 1924 Agriculture Regulations of the Department of Agriculture (Continued) RURAL... and Other Development Pt. 1924, Subpt. A, Exh. E Exhibit E to Subpart A of Part...
Stimulation at Desert Peak -modeling with the coupled THM code FEHM
kelkar, sharad
2013-04-30
Numerical modeling of the 2011 shear stimulation at the Desert Peak well 27-15. This submission contains the FEHM executable code for a 64-bit PC Windows-7 machine, and the input and output files for the results presented in the included paper from ARMA-213 meeting.
Turbomachinery Heat Transfer and Loss Modeling for 3D Navier-Stokes Codes
NASA Technical Reports Server (NTRS)
DeWitt, Kenneth; Ameri, Ali
2005-01-01
This report's contents focus on making use of NASA Glenn on-site computational facilities,to develop, validate, and apply models for use in advanced 3D Navier-Stokes Computational Fluid Dynamics (CFD) codes to enhance the capability to compute heat transfer and losses in turbomachiney.
Glauber model for {alpha}-nucleus total reaction cross section
Chauhan, Deeksha; Khan, Z. A.
2009-11-15
The Coulomb-modified Glauber model is employed to calculate the total reaction cross section ({sigma}{sub R}) for {alpha} particles from {sup 9}Be, {sup 12}C, {sup 16}O, {sup 28}Si, {sup 40}Ca, {sup 58,60}Ni, {sup 112,116,120,124}Sn, and {sup 208}Pb at 117.2, 163.9, and 192.4 MeV and from the lighter nuclei also at 69.6 MeV. Our main focus in this work is to assess the suitability of semiphenomenological parametrization of the NN amplitude (SPNN), used recently [Deeksha Chauhan and Z. A. Khan, Eur. Phys. J. A 41, 179 (2009)], in the analysis of {sigma}{sub R} at the energies under consideration. Using the realistic form factors for the colliding nuclei, it is found that the SPNN works reasonably well and we have quite a satisfactory account of the {sigma}{sub R} data in all the cases. Moreover, our analysis suggests that the SPNN could be taken as fairly stable to describe simultaneously the elastic angular distribution and the {sigma}{sub R} for a wide range of target nuclei in the relatively low-energy region.
Pseudo-Reaction Zone model calibration for Programmed Burn calculations
NASA Astrophysics Data System (ADS)
Chiquete, Carlos; Meyer, Chad D.; Quirk, James J.; Short, Mark
2015-06-01
The Programmed Burn (PB) engineering methodology for efficiently calculating detonation timing and energy delivery within high explosive (HE) engineering geometries separates the calculation of these two core components. Modern PB approaches utilize Detonation Shock Dynamics (DSD) to provide accurate time-of-arrival information throughout a given geometry, via an experimentally calibrated propagation law relating the surface normal velocity to its local curvature. The Pseudo-Reaction Zone (PRZ) methodology is then used to release the explosive energy in a finite span following the prescribed arrival of the DSD propagated front through a reactive, hydrodynamic calculation. The PRZ energy release rate must be coupled to the local burn velocity set by the DSD surface evolution. In order to synchronize the energy release to the attendant timing calculation, detonation velocity and front shapes resulting from reactive burn simulations utilizing the PRZ rate law and parameters will be fitted to analogues generated via the applied DSD propagation law, thus yielding the PRZ model calibration for the HE.
Mechanism of the Exchange Reaction in HRAS from Multiscale Modeling
Kapoor, Abhijeet; Travesset, Alex
2014-01-01
HRAS regulates cell growth promoting signaling processes by cycling between active (GTP-bound) and inactive (GDP-bound) states. Understanding the transition mechanism is central for the design of small molecules to inhibit the formation of RAS-driven tumors. Using a multiscale approach involving coarse-grained (CG) simulations, all-atom classical molecular dynamics (CMD; total of 3.02 µs), and steered molecular dynamics (SMD) in combination with Principal Component Analysis (PCA), we identified the structural features that determine the nucleotide (GDP) exchange reaction. We show that weakening the coupling between the SwitchI (residues 25–40) and SwitchII (residues 59–75) accelerates the opening of SwitchI; however, an open conformation of SwitchI is unstable in the absence of guanine nucleotide exchange factors (GEFs) and rises up towards the bound nucleotide to close the nucleotide pocket. Both I21 and Y32, play a crucial role in SwitchI transition. We show that an open SwitchI conformation is not necessary for GDP destabilization but is required for GDP/Mg escape from the HRAS. Further, we present the first simulation study showing displacement of GDP/Mg away from the nucleotide pocket. Both SwitchI and SwitchII, delays the escape of displaced GDP/Mg in the absence of GEF. Based on these results, a model for the mechanism of GEF in accelerating the exchange process is hypothesized. PMID:25272152
Simulations of diffusion-reaction equations with implications to turbulent combustion modeling
NASA Technical Reports Server (NTRS)
Girimaji, Sharath S.
1993-01-01
An enhanced diffusion-reaction reaction system (DRS) is proposed as a statistical model for the evolution of multiple scalars undergoing mixing and reaction in an isotropic turbulence field. The DRS model is close enough to the scalar equations in a reacting flow that other statistical models of turbulent mixing that decouple the velocity field from scalar mixing and reaction (e.g. mapping closure model, assumed-pdf models) cannot distinguish the model equations from the original equations. Numerical simulations of DRS are performed for three scalars evolving from non-premixed initial conditions. A simple one-step reversible reaction is considered. The data from the simulations are used (1) to study the effect of chemical conversion on the evolution of scalar statistics, and (2) to evaluate other models (mapping-closure model, assumed multivariate beta-pdf model).
Modeling Improvements and Users Manual for Axial-flow Turbine Off-design Computer Code AXOD
NASA Technical Reports Server (NTRS)
Glassman, Arthur J.
1994-01-01
An axial-flow turbine off-design performance computer code used for preliminary studies of gas turbine systems was modified and calibrated based on the experimental performance of large aircraft-type turbines. The flow- and loss-model modifications and calibrations are presented in this report. Comparisons are made between computed performances and experimental data for seven turbines over wide ranges of speed and pressure ratio. This report also serves as the users manual for the revised code, which is named AXOD.
Numerical modeling of laser tunneling ionization in explicit particle-in-cell codes
Chen, M.; Cormier-Michel, E.; Geddes, C.G.R.; Bruhwiler, D.L.; Yu, L.L.; Esarey, E.; Schroeder, C.B.; Leemans, W.P.
2013-03-01
Methods for the calculation of laser tunneling ionization in explicit particle-in-cell codes used for modeling laser–plasma interactions are compared and validated against theoretical predictions. Improved accuracy is obtained by using the direct current form for the ionization rate. Multi level ionization in a single time step and energy conservation have been considered during the ionization process. The effects of grid resolution and number of macro-particles per cell are examined. Implementation of the ionization algorithm in two different particle-in-cell codes is compared for the case of ionization-based electron injection in a laser–plasma accelerator.
Coste, P.; Bestion, D.
1995-09-01
This paper presents a simple modelling of mass diffusion effects on condensation. In presence of noncondensable gases, the mass diffusion near the interface is modelled using the heat and mass transfer analogy and requires normally an iterative procedure to calculate the interface temperature. Simplifications of the model and of the solution procedure are used without important degradation of the predictions. The model is assessed on experimental data for both film condensation in vertical tubes and direct contact condensation in horizontal tubes, including air-steam, Nitrogen-steam and Helium-steam data. It is implemented in the Cathare code, a french system code for nuclear reactor thermal hydraulics developed by CEA, EDF, and FRAMATOME.
Distortion-rate models for entropy-coded lattice vector quantization.
Raffy, P; Antonini, M; Barlaud, M
2000-01-01
The increasing demand for real-time applications requires the use of variable-rate quantizers having good performance in the low bit rate domain. In order to minimize the complexity of quantization, as well as maintaining a reasonably high PSNR ratio, we propose to use an entropy-coded lattice vector quantizer (ECLVQ). These quantizers have proven to outperform the well-known EZW algorithm's performance in terms of rate-distortion tradeoff. In this paper, we focus our attention on the modeling of the mean squared error (MSE) distortion and the prefix code rate for ECLVQ. First, we generalize the distortion model of Jeong and Gibson (1993) on fixed-rate cubic quantizers to lattices under a high rate assumption. Second, we derive new rate models for ECLVQ, efficient at low bit rates without any high rate assumptions. Simulation results prove the precision of our models. PMID:18262939
NASA Astrophysics Data System (ADS)
Tang, G.; Yuan, F.; Bisht, G.; Hammond, G. E.; Lichtner, P. C.; Kumar, J.; Mills, R. T.; Xu, X.; Andre, B.; Hoffman, F. M.; Painter, S. L.; Thornton, P. E.
2015-12-01
We explore coupling to a configurable subsurface reactive transport code as a flexible and extensible approach to biogeochemistry in land surface models; our goal is to facilitate testing of alternative models and incorporation of new understanding. A reaction network with the CLM-CN decomposition, nitrification, denitrification, and plant uptake is used as an example. We implement the reactions in the open-source PFLOTRAN code, coupled with the Community Land Model (CLM), and test at Arctic, temperate, and tropical sites. To make the reaction network designed for use in explicit time stepping in CLM compatible with the implicit time stepping used in PFLOTRAN, the Monod substrate rate-limiting function with a residual concentration is used to represent the limitation of nitrogen availability on plant uptake and immobilization. To achieve accurate, efficient, and robust numerical solutions, care needs to be taken to use scaling, clipping, or log transformation to avoid negative concentrations during the Newton iterations. With a tight relative update tolerance to avoid false convergence, an accurate solution can be achieved with about 50 % more computing time than CLM in point mode site simulations using either the scaling or clipping methods. The log transformation method takes 60-100 % more computing time than CLM. The computing time increases slightly for clipping and scaling; it increases substantially for log transformation for half saturation decrease from 10-3 to 10-9 mol m-3, which normally results in decreasing nitrogen concentrations. The frequent occurrence of very low concentrations (e.g. below nanomolar) can increase the computing time for clipping or scaling by about 20 %; computing time can be doubled for log transformation. Caution needs to be taken in choosing the appropriate scaling factor because a small value caused by a negative update to a small concentration may diminish the update and result in false convergence even with very tight relative
Tang, G.; Yuan, F.; Bisht, G.; Hammond, G. E.; Lichtner, P. C.; Kumar, J.; Mills, R. T.; Xu, X.; Andre, B.; Hoffman, F. M.; et al
2015-12-17
We explore coupling to a configurable subsurface reactive transport code as a flexible and extensible approach to biogeochemistry in land surface models; our goal is to facilitate testing of alternative models and incorporation of new understanding. A reaction network with the CLM-CN decomposition, nitrification, denitrification, and plant uptake is used as an example. We implement the reactions in the open-source PFLOTRAN code, coupled with the Community Land Model (CLM), and test at Arctic, temperate, and tropical sites. To make the reaction network designed for use in explicit time stepping in CLM compatible with the implicit time stepping used in PFLOTRAN,more » the Monod substrate rate-limiting function with a residual concentration is used to represent the limitation of nitrogen availability on plant uptake and immobilization. To achieve accurate, efficient, and robust numerical solutions, care needs to be taken to use scaling, clipping, or log transformation to avoid negative concentrations during the Newton iterations. With a tight relative update tolerance to avoid false convergence, an accurate solution can be achieved with about 50 % more computing time than CLM in point mode site simulations using either the scaling or clipping methods. The log transformation method takes 60–100 % more computing time than CLM. The computing time increases slightly for clipping and scaling; it increases substantially for log transformation for half saturation decrease from 10−3 to 10−9 mol m−3, which normally results in decreasing nitrogen concentrations. The frequent occurrence of very low concentrations (e.g. below nanomolar) can increase the computing time for clipping or scaling by about 20 %; computing time can be doubled for log transformation. Caution needs to be taken in choosing the appropriate scaling factor because a small value caused by a negative update to a small concentration may diminish the update and result in false convergence even with very
Error control in the GCF: An information-theoretic model for error analysis and coding
NASA Technical Reports Server (NTRS)
Adeyemi, O.
1974-01-01
The structure of data-transmission errors within the Ground Communications Facility is analyzed in order to provide error control (both forward error correction and feedback retransmission) for improved communication. Emphasis is placed on constructing a theoretical model of errors and obtaining from it all the relevant statistics for error control. No specific coding strategy is analyzed, but references to the significance of certain error pattern distributions, as predicted by the model, to error correction are made.
Trent, D.S.; Eyler, L.L.
1982-09-01
In this study several aspects of simulating hydrogen distribution in geometric configurations relevant to reactor containment structures were investigated using the TEMPEST computer code. Of particular interest was the performance of the TEMPEST turbulence model in a density-stratified environment. Computed results illustrated that the TEMPEST numerical procedures predicted the measured phenomena with good accuracy under a variety of conditions and that the turbulence model used is a viable approach in complex turbulent flow simulation.
NASA Astrophysics Data System (ADS)
Li, Li; Hu, Xiao; Zeng, Rui
2007-11-01
The development of practical distributed video coding schemes is based on the consequence of information-theoretic bounds established in the 1970s by Slepian and Wolf for distributed lossless coding, and by Wyner and Ziv for lossy coding with decoder side information. In distributed video compression application, it is hard to accurately describe the non-stationary behavior of the virtual correlation channel between X and side information Y although it plays a very important role in overall system performance. In this paper, we implement a practical Slepian-Wolf asymmetric distributed video compression system using irregular LDPC codes. Moreover, based on exploiting the dependencies of previously decode bit planes from video frame X and side information Y, we present improvement schemes to divide different reliable regions. Our simulation results show improving schemes of exploiting the dependencies between previously decoded bit planes can get better overall encoding rate performance as BER approach zero. We also show, compared with BSC model, BC channel model is more suitable for distributed video compression scenario because of the non-stationary properties of the virtual correlation channel and adaptive detecting channel model parameters from previously adjacent decoded bit planes can provide more accurately initial belief messages from channel at LDPC decoder.
Physics Based Model for Cryogenic Chilldown and Loading. Part IV: Code Structure
NASA Technical Reports Server (NTRS)
Luchinsky, D. G.; Smelyanskiy, V. N.; Brown, B.
2014-01-01
This is the fourth report in a series of technical reports that describe separated two-phase flow model application to the cryogenic loading operation. In this report we present the structure of the code. The code consists of five major modules: (1) geometry module; (2) solver; (3) material properties; (4) correlations; and finally (5) stability control module. The two key modules - solver and correlations - are further divided into a number of submodules. Most of the physics and knowledge databases related to the properties of cryogenic two-phase flow are included into the cryogenic correlations module. The functional form of those correlations is not well established and is a subject of extensive research. Multiple parametric forms for various correlations are currently available. Some of them are included into correlations module as will be described in details in a separate technical report. Here we describe the overall structure of the code and focus on the details of the solver and stability control modules.
A user's manual for the method of moments Aircraft Modeling Code (AMC)
NASA Technical Reports Server (NTRS)
Peters, M. E.; Newman, E. H.
1989-01-01
This report serves as a user's manual for the Aircraft Modeling Code or AMC. AMC is a user-oriented computer code, based on the method of moments (MM), for the analysis of the radiation and/or scattering from geometries consisting of a main body or fuselage shape with attached wings and fins. The shape of the main body is described by defining its cross section at several stations along its length. Wings, fins, rotor blades, and radiating monopoles can then be attached to the main body. Although AMC was specifically designed for aircraft or helicopter shapes, it can also be applied to missiles, ships, submarines, jet inlets, automobiles, spacecraft, etc. The problem geometry and run control parameters are specified via a two character command language input format. The input command language is described and several examples which illustrate typical code inputs and outputs are also included.
A users manual for the method of moments Aircraft Modeling Code (AMC), version 2
NASA Technical Reports Server (NTRS)
Peters, M. E.; Newman, E. H.
1994-01-01
This report serves as a user's manual for Version 2 of the 'Aircraft Modeling Code' or AMC. AMC is a user-oriented computer code, based on the method of moments (MM), for the analysis of the radiation and/or scattering from geometries consisting of a main body or fuselage shape with attached wings and fins. The shape of the main body is described by defining its cross section at several stations along its length. Wings, fins, rotor blades, and radiating monopoles can then be attached to the main body. Although AMC was specifically designed for aircraft or helicopter shapes, it can also be applied to missiles, ships, submarines, jet inlets, automobiles, spacecraft, etc. The problem geometry and run control parameters are specified via a two character command language input format. This report describes the input command language and also includes several examples which illustrate typical code inputs and outputs.
Santos-Villalobos, Hector J; Gregor, Jens; Bingham, Philip R
2014-01-01
At the present, neutron sources cannot be fabricated small and powerful enough in order to achieve high resolution radiography while maintaining an adequate flux. One solution is to employ computational imaging techniques such as a Magnified Coded Source Imaging (CSI) system. A coded-mask is placed between the neutron source and the object. The system resolution is increased by reducing the size of the mask holes and the flux is increased by increasing the size of the coded-mask and/or the number of holes. One limitation of such system is that the resolution of current state-of-the-art scintillator-based detectors caps around 50um. To overcome this challenge, the coded-mask and object are magnified by making the distance from the coded-mask to the object much smaller than the distance from object to detector. In previous work, we have shown via synthetic experiments that our least squares method outperforms other methods in image quality and reconstruction precision because of the modeling of the CSI system components. However, the validation experiments were limited to simplistic neutron sources. In this work, we aim to model the flux distribution of a real neutron source and incorporate such a model in our least squares computational system. We provide a full description of the methodology used to characterize the neutron source and validate the method with synthetic experiments.
Chemical reaction model for oil and gas generation from type 1 and type 2 kerogen
Braun, R.L.; Burnham, A.K.
1993-06-01
A global model for the generation of oil and gas from petroleum source rocks is presented. The model consists of 13 chemical species and 10 reactions, including an alternate-pathway mechanism for kerogen pyrolysis. Reaction rate parameters and stoichiometry coefficients determined from a variety of pyrolysis data are given for both type I and type II kerogen. Use of the chemical reaction model is illustrated for typical geologic conditions.
Transport Properties of a Kinetic Model for Chemical Reactions without Barriers
Alves, Giselle M.; Kremer, Gilberto M.; Soares, Ana Jacinta
2011-05-20
A kinetic model of the Boltzmann equation for chemical reactions without energy barrier is considered here with the aim of evaluating the reaction rate and characterizing the transport coefficient of shear viscosity for the reactive system. The Chapman-Enskog solution of the Boltzmann equation is used to compute the chemical reaction effects, in a flow regime for which the reaction process is close to the final equilibrium state. Some numerical results are provided illustrating that the considered chemical reaction without energy barrier can induce an appreciable influence on the reaction rate and on the transport coefficient of shear viscosity.
Helioseismic Constraints on New Solar Models from the MoSEC Code
NASA Technical Reports Server (NTRS)
Elliott, J. R.
1998-01-01
Evolutionary solar models are computed using a new stellar evolution code, MOSEC (Modular Stellar Evolution Code). This code has been designed with carefully controlled truncation errors in order to achieve a precision which reflects the increasingly accurate determination of solar interior structure by helioseismology. A series of models is constructed to investigate the effects of the choice of equation of state (OPAL or MHD-E, the latter being a version of the MHD equation of state recalculated by the author), the inclusion of helium and heavy-element settling and diffusion, and the inclusion of a simple model of mixing associated with the solar tachocline. The neutrino flux predictions are discussed, while the sound speed of the computed models is compared to that of the sun via the latest inversion of SOI-NMI p-mode frequency data. The comparison between models calculated with the OPAL and MHD-E equations of state is particularly interesting because the MHD-E equation of state includes relativistic effects for the electrons, whereas neither MHD nor OPAL do. This has a significant effect on the sound speed of the computed model, worsening the agreement with the solar sound speed. Using the OPAL equation of state and including the settling and diffusion of helium and heavy elements produces agreement in sound speed with the helioseismic results to within about +.-0.2%; the inclusion of mixing slightly improves the agreement.
The Modeling of Advanced BWR Fuel Designs with the NRC Fuel Depletion Codes PARCS/PATHS
Ward, Andrew; Downar, Thomas J.; Xu, Y.; March-Leuba, Jose A; Thurston, Carl; Hudson, Nathanael H.; Ireland, A.; Wysocki, A.
2015-04-22
The PATHS (PARCS Advanced Thermal Hydraulic Solver) code was developed at the University of Michigan in support of U.S. Nuclear Regulatory Commission research to solve the steady-state, two-phase, thermal-hydraulic equations for a boiling water reactor (BWR) and to provide thermal-hydraulic feedback for BWR depletion calculations with the neutronics code PARCS (Purdue Advanced Reactor Core Simulator). The simplified solution methodology, including a three-equation drift flux formulation and an optimized iteration scheme, yields very fast run times in comparison to conventional thermal-hydraulic systems codes used in the industry, while still retaining sufficient accuracy for applications such as BWR depletion calculations. Lastly, themore » capability to model advanced BWR fuel designs with part-length fuel rods and heterogeneous axial channel flow geometry has been implemented in PATHS, and the code has been validated against previously benchmarked advanced core simulators as well as BWR plant and experimental data. We describe the modifications to the codes and the results of the validation in this paper.« less
The Modeling of Advanced BWR Fuel Designs with the NRC Fuel Depletion Codes PARCS/PATHS
Ward, Andrew; Downar, Thomas J.; Xu, Y.; March-Leuba, Jose A; Thurston, Carl; Hudson, Nathanael H.; Ireland, A.; Wysocki, A.
2015-04-22
The PATHS (PARCS Advanced Thermal Hydraulic Solver) code was developed at the University of Michigan in support of U.S. Nuclear Regulatory Commission research to solve the steady-state, two-phase, thermal-hydraulic equations for a boiling water reactor (BWR) and to provide thermal-hydraulic feedback for BWR depletion calculations with the neutronics code PARCS (Purdue Advanced Reactor Core Simulator). The simplified solution methodology, including a three-equation drift flux formulation and an optimized iteration scheme, yields very fast run times in comparison to conventional thermal-hydraulic systems codes used in the industry, while still retaining sufficient accuracy for applications such as BWR depletion calculations. Lastly, the capability to model advanced BWR fuel designs with part-length fuel rods and heterogeneous axial channel flow geometry has been implemented in PATHS, and the code has been validated against previously benchmarked advanced core simulators as well as BWR plant and experimental data. We describe the modifications to the codes and the results of the validation in this paper.
Ares I Reaction Control System Propellant Feedline Decontamination Modeling
NASA Technical Reports Server (NTRS)
Pasch, James J.
2010-01-01
The objective of the work presented here is to quantify the effects of purge gas temperature, pressure, and mass flow rate on Hydrazine (Hz) decontamination rates of the Ares I Roll Control System and Reaction Control System. A survey of experts in this field revealed the absence of any decontamination rate prediction models. Three basic decontamination methods were identified for analysis and modeling. These include low pressure eduction, high flow rate purge, and pulse purge. For each method, an approach to predict the Hz mass transfer rate, as a function of system pressure, temperature, and purge gas mass flow rate, is developed based on the applicable physics. The models show that low pressure eduction is two orders of magnitude more effective than the high velocity purge, which in turn is two orders of magnitude more effective than the pure diffusion component of pulse purging of deadheads. Eduction subjects the system to low pressure conditions that promote the extraction of Hz vapors. At 120 F, Hz is saturated at approximately 1 psia. At lower pressures and 120 F, Hz will boil, which is an extremely efficient means to remove liquid Hz. The Hz boiling rate is predicted by equating the rate at which energy is added to the saturated liquid Hz through heaters at the tube outer wall with the energy removed from the liquid through evaporation. Boil-off fluxes were predicted by iterating through the range of local pressures with limits set by the minimum allowed pressure of 0.2 psia and maximum allowed wall temperature of 120 F established by the heaters, which gives a saturation pressure of approximately 1.0 psia. Figure 1 shows the resulting boil-off fluxes as a function of local eduction pressure. As depicted in figure 1, the flux is a strong inverse function of eduction pressure, and that minimizing the eduction pressure maximizes the boil-off flux. Also, higher outer wall temperatures lead to higher boil-off fluxes and allow for boil-off over a greater range
Modeling Scalable Pattern Generation in DNA Reaction Networks
Allen, Peter B.; Chen, Xi; Simpson, Zack B.; Ellington, Andrew D.
2013-01-01
We have developed a theoretical framework for developing patterns in multiple dimensions using controllable diffusion and designed reactions implemented in DNA. This includes so-called strand displacement reactions in which one single-stranded DNA hybridizes to a hemi-duplex DNA and displaces another single-stranded DNA, reversibly or irreversibly. These reactions can be designed to proceed with designed rate and molecular specificity. By also controlling diffusion by partial complementarity to a stationary, cross-linked DNA, we can generate predictable patterns. We demonstrate this with several simulations showing deterministic, predictable shapes in space. PMID:25506295
New high burnup fuel models for NRC`s licensing audit code, FRAPCON
Lanning, D.D.; Beyer, C.E.; Painter, C.L.
1996-03-01
Fuel behavior models have recently been updated within the U.S. Nuclear Regulatory Commission steady-state FRAPCON code used for auditing of fuel vendor/utility-codes and analyses. These modeling updates have concentrated on providing a best estimate prediction of steady-state fuel behavior up to the maximum burnup level s of current data (60 to 65 GWd/MTU rod-average). A decade has passed since these models were last updated. Currently, some U.S. utilities and fuel vendors are requesting approval for rod-average burnups greater than 60 GWd/MTU; however, until these recent updates the NRC did not have valid fuel performance models at these higher burnup levels. Pacific Northwest Laboratory (PNL) has reviewed 15 separate effects models within the FRAPCON fuel performance code (References 1 and 2) and identified nine models that needed updating for improved prediction of fuel behavior at high burnup levels. The six separate effects models not updated were the cladding thermal properties, cladding thermal expansion, cladding creepdown, fuel specific heat, fuel thermal expansion and open gap conductance. Comparison of these models to the currently available data indicates that these models still adequately predict the data within data uncertainties. The nine models identified as needing improvement for predicting high-burnup behavior are fission gas release (FGR), fuel thermal conductivity (accounting for both high burnup effects and burnable poison additions), fuel swelling, fuel relocation, radial power distribution, fuel-cladding contact gap conductance, cladding corrosion, cladding mechanical properties and cladding axial growth. Each of the updated models will be described in the following sections and the model predictions will be compared to currently available high burnup data.
The general mathematical model of CO oxidation reaction over Pd-zeolite catalyst
NASA Astrophysics Data System (ADS)
Kurkina, E. S.; Tolstunova, E. D.
2001-10-01
A new distributed mathematical model of reaction of CO oxidation over Pd-zeolite catalyst is presented. The model takes into account passing of the reactant flow through the catalyst layer, diffusion in pores of zeolite matrix, reaction on the surface of embedded Pd clusters, heat effect of the reaction, heat and mass transfer across the catalyst layer. Reaction on the Pd clusters is described by the new point model suggested herein. The model admits the existence of regular, chaotic and mixed-mode oscillations at the values of the parameters close to the experimental conditions.
Implementation of an anisotropic turbulence model in the COMMIX-1C/ATM computer code
NASA Astrophysics Data System (ADS)
Bottoni, M.; Chang, F. C.
The computer code COMMIX-1C/ATM, which describes single-phase, three-dimensional transient thermofluid dynamic problems, provided the framework for the extension of the standard kappa-epsilon turbulence model to a six-equation model with additional transport equations for the turbulence heat fluxes and the variance of temperature fluctuations. The new model which allows simulation of anisotropic turbulence in stratified shear flows is referred to as the Anisotropic Turbulence Model (ATM). The ATM has been verified with numerical computations of stable and unstable stratified shear flow between parallel plates.
Modeling adsorption and reactions of organic molecules at metal surfaces.
Liu, Wei; Tkatchenko, Alexandre; Scheffler, Matthias
2014-11-18
CONSPECTUS: The understanding of adsorption and reactions of (large) organic molecules at metal surfaces plays an increasingly important role in modern surface science and technology. Such hybrid inorganic/organic systems (HIOS) are relevant for many applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. Obviously, the predictive modeling and understanding of the structure and stability of such hybrid systems is an essential prerequisite for tuning their electronic properties and functions. At present, density-functional theory (DFT) is the most promising approach to study the structure, stability, and electronic properties of complex systems, because it can be applied to both molecules and solids comprising thousands of atoms. However, state-of-the-art approximations to DFT do not provide a consistent and reliable description for HIOS, which is largely due to two issues: (i) the self-interaction of the electrons with themselves arising from the Hartree term of the total energy that is not fully compensated in approximate exchange-correlation functionals, and (ii) the lack of long-range part of the ubiquitous van der Waals (vdW) interactions. The self-interaction errors sometimes lead to incorrect description of charge transfer and electronic level alignment in HIOS, although for molecules adsorbed on metals these effects will often cancel out in total energy differences. Regarding vdW interactions, several promising vdW-inclusive DFT-based methods have been recently demonstrated to yield remarkable accuracy for intermolecular interactions in the gas phase. However, the majority of these approaches neglect the nonlocal collective electron response in the vdW energy tail, an effect that is particularly strong in condensed phases and at interfaces between different materials. Here we show that the recently developed DFT+vdW(surf) method that accurately accounts for the collective electronic
Numerical modeling of immiscible two-phase flow in micro-models using a commercial CFD code
Crandall, Dustin; Ahmadia, Goodarz; Smith, Duane H.
2009-01-01
Off-the-shelf CFD software is being used to analyze everything from flow over airplanes to lab-on-a-chip designs. So, how accurately can two-phase immiscible flow be modeled flowing through some small-scale models of porous media? We evaluate the capability of the CFD code FLUENT{trademark} to model immiscible flow in micro-scale, bench-top stereolithography models. By comparing the flow results to experimental models we show that accurate 3D modeling is possible.
Janecky, D.R.
1986-01-01
Incremental reaction path modeling of chemical and sulfur isotopic reactions occurring in active hydrothermal vents on the seafloor, in combination with chemical and petrographic data from sulfide samples from the seafloor and massive sulfide ore deposits, allows a detailed examination of the processes involved. This paper presents theoretical models of reactions of two types: (1) adiabatic mixing between hydrothermal solution and seawater, and (2) reaction of hydrothermal solution with sulfide deposit materials. In addition, reaction of hydrothermal solution with sulfide deposit minerals and basalt in feeder zones is discussed.