Energy spectrum of 208Pb(n,x) reactions

NASA Astrophysics Data System (ADS)

Tel, E.; Kavun, Y.; Özdoǧan, H.; Kaplan, A.

2018-02-01

Fission and fusion reactor technologies have been investigated since 1950's on the world. For reactor technology, fission and fusion reaction investigations are play important role for improve new generation technologies. Especially, neutron reaction studies have an important place in the development of nuclear materials. So neutron effects on materials should study as theoretically and experimentally for improve reactor design. For this reason, Nuclear reaction codes are very useful tools when experimental data are unavailable. For such circumstances scientists created many nuclear reaction codes such as ALICE/ASH, CEM95, PCROSS, TALYS, GEANT, FLUKA. In this study we used ALICE/ASH, PCROSS and CEM95 codes for energy spectrum calculation of outgoing particles from Pb bombardment by neutron. While Weisskopf-Ewing model has been used for the equilibrium process in the calculations, full exciton, hybrid and geometry dependent hybrid nuclear reaction models have been used for the pre-equilibrium process. The calculated results have been discussed and compared with the experimental data taken from EXFOR.

Automatic Processing of Reactive Polymers

NASA Technical Reports Server (NTRS)

Roylance, D.

1985-01-01

A series of process modeling computer codes were examined. The codes use finite element techniques to determine the time-dependent process parameters operative during nonisothermal reactive flows such as can occur in reaction injection molding or composites fabrication. The use of these analytical codes to perform experimental control functions is examined; since the models can determine the state of all variables everywhere in the system, they can be used in a manner similar to currently available experimental probes. A small but well instrumented reaction vessel in which fiber-reinforced plaques are cured using computer control and data acquisition was used. The finite element codes were also extended to treat this particular process.

Integrating Geochemical Reactions with a Particle-Tracking Approach to Simulate Nitrogen Transport and Transformation in Aquifers

NASA Astrophysics Data System (ADS)

Cui, Z.; Welty, C.; Maxwell, R. M.

2011-12-01

Lagrangian, particle-tracking models are commonly used to simulate solute advection and dispersion in aquifers. They are computationally efficient and suffer from much less numerical dispersion than grid-based techniques, especially in heterogeneous and advectively-dominated systems. Although particle-tracking models are capable of simulating geochemical reactions, these reactions are often simplified to first-order decay and/or linear, first-order kinetics. Nitrogen transport and transformation in aquifers involves both biodegradation and higher-order geochemical reactions. In order to take advantage of the particle-tracking approach, we have enhanced an existing particle-tracking code SLIM-FAST, to simulate nitrogen transport and transformation in aquifers. The approach we are taking is a hybrid one: the reactive multispecies transport process is operator split into two steps: (1) the physical movement of the particles including the attachment/detachment to solid surfaces, which is modeled by a Lagrangian random-walk algorithm; and (2) multispecies reactions including biodegradation are modeled by coupling multiple Monod equations with other geochemical reactions. The coupled reaction system is solved by an ordinary differential equation solver. In order to solve the coupled system of equations, after step 1, the particles are converted to grid-based concentrations based on the mass and position of the particles, and after step 2 the newly calculated concentration values are mapped back to particles. The enhanced particle-tracking code is capable of simulating subsurface nitrogen transport and transformation in a three-dimensional domain with variably saturated conditions. Potential application of the enhanced code is to simulate subsurface nitrogen loading to the Chesapeake Bay and its tributaries. Implementation details, verification results of the enhanced code with one-dimensional analytical solutions and other existing numerical models will be presented in addition to a discussion of implementation challenges.

Total reaction cross sections in CEM and MCNP6 at intermediate energies

DOE PAGES

Kerby, Leslie M.; Mashnik, Stepan G.

2015-05-14

Accurate total reaction cross section models are important to achieving reliable predictions from spallation and transport codes. The latest version of the Cascade Exciton Model (CEM) as incorporated in the code CEM03.03, and the Monte Carlo N-Particle transport code (MCNP6), both developed at Los Alamos National Laboratory (LANL), each use such cross sections. Having accurate total reaction cross section models in the intermediate energy region (50 MeV to 5 GeV) is very important for different applications, including analysis of space environments, use in medical physics, and accelerator design, to name just a few. The current inverse cross sections used inmore » the preequilibrium and evaporation stages of CEM are based on the Dostrovsky et al. model, published in 1959. Better cross section models are now available. Implementing better cross section models in CEM and MCNP6 should yield improved predictions for particle spectra and total production cross sections, among other results.« less

Total reaction cross sections in CEM and MCNP6 at intermediate energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kerby, Leslie M.; Mashnik, Stepan G.

Accurate total reaction cross section models are important to achieving reliable predictions from spallation and transport codes. The latest version of the Cascade Exciton Model (CEM) as incorporated in the code CEM03.03, and the Monte Carlo N-Particle transport code (MCNP6), both developed at Los Alamos National Laboratory (LANL), each use such cross sections. Having accurate total reaction cross section models in the intermediate energy region (50 MeV to 5 GeV) is very important for different applications, including analysis of space environments, use in medical physics, and accelerator design, to name just a few. The current inverse cross sections used inmore » the preequilibrium and evaporation stages of CEM are based on the Dostrovsky et al. model, published in 1959. Better cross section models are now available. Implementing better cross section models in CEM and MCNP6 should yield improved predictions for particle spectra and total production cross sections, among other results.« less

A reaction-diffusion-based coding rate control mechanism for camera sensor networks.

PubMed

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.

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.

Subgroup A : nuclear model codes report to the Sixteenth Meeting of the WPEC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Talou, P.; Chadwick, M. B.; Dietrich, F. S.

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.more » 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.« less

Production of energetic light fragments in extensions of the CEM and LAQGSM event generators of the Monte Carlo transport code MCNP6 [Production of energetic light fragments in CEM, LAQGSM, and MCNP6

DOE PAGES

Mashnik, Stepan Georgievich; Kerby, Leslie Marie; Gudima, Konstantin K.; ...

2017-03-23

We extend the cascade-exciton model (CEM), and the Los Alamos version of the quark-gluon string model (LAQGSM), event generators of the Monte Carlo N-particle transport code version 6 (MCNP6), to describe production of energetic light fragments (LF) heavier than 4He from various nuclear reactions induced by particles and nuclei at energies up to about 1 TeV/nucleon. In these models, energetic LF can be produced via Fermi breakup, preequilibrium emission, and coalescence of cascade particles. Initially, we study several variations of the Fermi breakup model and choose the best option for these models. Then, we extend the modified exciton model (MEM)more » used by these codes to account for a possibility of multiple emission of up to 66 types of particles and LF (up to 28Mg) at the preequilibrium stage of reactions. Then, we expand the coalescence model to allow coalescence of LF from nucleons emitted at the intranuclear cascade stage of reactions and from lighter clusters, up to fragments with mass numbers A ≤ 7, in the case of CEM, and A ≤ 12, in the case of LAQGSM. Next, we modify MCNP6 to allow calculating and outputting spectra of LF and heavier products with arbitrary mass and charge numbers. The improved version of CEM is implemented into MCNP6. Lastly, we test the improved versions of CEM, LAQGSM, and MCNP6 on a variety of measured nuclear reactions. The modified codes give an improved description of energetic LF from particle- and nucleus-induced reactions; showing a good agreement with a variety of available experimental data. They have an improved predictive power compared to the previous versions and can be used as reliable tools in simulating applications involving such types of reactions.« less

Production of energetic light fragments in extensions of the CEM and LAQGSM event generators of the Monte Carlo transport code MCNP6 [Production of energetic light fragments in CEM, LAQGSM, and MCNP6

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mashnik, Stepan Georgievich; Kerby, Leslie Marie; Gudima, Konstantin K.

We extend the cascade-exciton model (CEM), and the Los Alamos version of the quark-gluon string model (LAQGSM), event generators of the Monte Carlo N-particle transport code version 6 (MCNP6), to describe production of energetic light fragments (LF) heavier than 4He from various nuclear reactions induced by particles and nuclei at energies up to about 1 TeV/nucleon. In these models, energetic LF can be produced via Fermi breakup, preequilibrium emission, and coalescence of cascade particles. Initially, we study several variations of the Fermi breakup model and choose the best option for these models. Then, we extend the modified exciton model (MEM)more » used by these codes to account for a possibility of multiple emission of up to 66 types of particles and LF (up to 28Mg) at the preequilibrium stage of reactions. Then, we expand the coalescence model to allow coalescence of LF from nucleons emitted at the intranuclear cascade stage of reactions and from lighter clusters, up to fragments with mass numbers A ≤ 7, in the case of CEM, and A ≤ 12, in the case of LAQGSM. Next, we modify MCNP6 to allow calculating and outputting spectra of LF and heavier products with arbitrary mass and charge numbers. The improved version of CEM is implemented into MCNP6. Lastly, we test the improved versions of CEM, LAQGSM, and MCNP6 on a variety of measured nuclear reactions. The modified codes give an improved description of energetic LF from particle- and nucleus-induced reactions; showing a good agreement with a variety of available experimental data. They have an improved predictive power compared to the previous versions and can be used as reliable tools in simulating applications involving such types of reactions.« less

KEWPIE2: A cascade code for the study of dynamical decay of excited nuclei

NASA Astrophysics Data System (ADS)

Lü, Hongliang; Marchix, Anthony; Abe, Yasuhisa; Boilley, David

2016-03-01

KEWPIE-a cascade code devoted to investigating the dynamical decay of excited nuclei, specially designed for treating very low probability events related to the synthesis of super-heavy nuclei formed in fusion-evaporation reactions-has been improved and rewritten in C++ programming language to become KEWPIE2. The current version of the code comprises various nuclear models concerning the light-particle emission, fission process and statistical properties of excited nuclei. General features of the code, such as the numerical scheme and the main physical ingredients, are described in detail. Some typical calculations having been performed in the present paper clearly show that theoretical predictions are generally in accordance with experimental data. Furthermore, since the values of some input parameters cannot be determined neither theoretically nor experimentally, a sensibility analysis is presented. To this end, we systematically investigate the effects of using different parameter values and reaction models on the final results. As expected, in the case of heavy nuclei, the fission process has the most crucial role to play in theoretical predictions. This work would be essential for numerical modeling of fusion-evaporation reactions.

Presenting a new kinetic model for methanol to light olefins reactions over a hierarchical SAPO-34 catalyst using the Langmuir-Hinshelwood-Hougen-Watson mechanism

NASA Astrophysics Data System (ADS)

Javad Azarhoosh, Mohammad; Halladj, Rouein; Askari, Sima

2017-10-01

In this study, a new kinetic model for methanol to light olefins (MTO) reactions over a hierarchical SAPO-34 catalyst using the Langmuir-Hinshelwood-Hougen-Watson (LHHW) mechanism was presented and the kinetic parameters was obtained using a genetic algorithm (GA) and genetic programming (GP). Several kinetic models for the MTO reactions have been presented. However, due to the complexity of the reactions, most reactions are considered lumped and elementary, which cannot be deemed a completely accurate kinetic model of the process. Therefore, in this study, the LHHW mechanism is presented as kinetic models of MTO reactions. Because of the non-linearity of the kinetic models and existence of many local optimal points, evolutionary algorithms (GA and GP) are used in this study to estimate the kinetic parameters in the rate equations. Via the simultaneous connection of the code related to modelling the reactor and the GA and GP codes in the MATLAB R2013a software, optimization of the kinetic models parameters was performed such that the least difference between the results from the kinetic models and experiential results was obtained and the best kinetic parameters of MTO process reactions were achieved. A comparison of the results from the model with experiential results showed that the present model possesses good accuracy.

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.

Application of the DART Code for the Assessment of Advanced Fuel Behavior

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rest, J.; Totev, T.

2007-07-01

The Dispersion Analysis Research Tool (DART) code is a dispersion fuel analysis code that contains mechanistically-based fuel and reaction-product swelling models, a one dimensional heat transfer analysis, and mechanical deformation models. DART has been used to simulate the irradiation behavior of uranium oxide, uranium silicide, and uranium molybdenum aluminum dispersion fuels, as well as their monolithic counterparts. The thermal-mechanical DART code has been validated against RERTR tests performed in the ATR for irradiation data on interaction thickness, fuel, matrix, and reaction product volume fractions, and plate thickness changes. The DART fission gas behavior model has been validated against UO{sub 2}more » fission gas release data as well as measured fission gas-bubble size distributions. Here DART is utilized to analyze various aspects of the observed bubble growth in U-Mo/Al interaction product. (authors)« less

Uncertainty evaluation of nuclear reaction model parameters using integral and microscopic measurements. Covariances evaluation with CONRAD code

NASA Astrophysics Data System (ADS)

de Saint Jean, C.; Habert, B.; Archier, P.; Noguere, G.; Bernard, D.; Tommasi, J.; Blaise, P.

2010-10-01

In the [eV;MeV] energy range, modelling of the neutron induced reactions are based on nuclear reaction models having parameters. Estimation of co-variances on cross sections or on nuclear reaction model parameters is a recurrent puzzle in nuclear data evaluation. Major breakthroughs were asked by nuclear reactor physicists to assess proper uncertainties to be used in applications. In this paper, mathematical methods developped in the CONRAD code[2] will be presented to explain the treatment of all type of uncertainties, including experimental ones (statistical and systematic) and propagate them to nuclear reaction model parameters or cross sections. Marginalization procedure will thus be exposed using analytical or Monte-Carlo solutions. Furthermore, one major drawback found by reactor physicist is the fact that integral or analytical experiments (reactor mock-up or simple integral experiment, e.g. ICSBEP, …) were not taken into account sufficiently soon in the evaluation process to remove discrepancies. In this paper, we will describe a mathematical framework to take into account properly this kind of information.

Computer model of one-dimensional equilibrium controlled sorption processes

USGS Publications Warehouse

Grove, D.B.; Stollenwerk, K.G.

1984-01-01

A numerical solution to the one-dimensional solute-transport equation with equilibrium-controlled sorption and a first-order irreversible-rate reaction is presented. The computer code is written in FORTRAN language, with a variety of options for input and output for user ease. Sorption reactions include Langmuir, Freundlich, and ion-exchange, with or without equal valance. General equations describing transport and reaction processes are solved by finite-difference methods, with nonlinearities accounted for by iteration. Complete documentation of the code, with examples, is included. (USGS)

CSEWG

Science.gov Websites

Nuclear Data Evaluation Co-operation (WPEC) Nuclear Reaction Data Centers, NRDC (IAEA Vienna) EMPIRE , Nuclear Reaction Model Code Atlas of Neutron Resonances The Cross Section Evaluation Working Group (CSEWG

Dual neutral particle induced transmutation in CINDER2008

NASA Astrophysics Data System (ADS)

Martin, W. J.; de Oliveira, C. R. E.; Hecht, A. A.

2014-12-01

Although nuclear transmutation methods for fission have existed for decades, the focus has been on neutron-induced reactions. Recent novel concepts have sought to use both neutrons and photons for purposes such as active interrogation of cargo to detect the smuggling of highly enriched uranium, a concept that would require modeling the transmutation caused by both incident particles. As photonuclear transmutation has yet to be modeled alongside neutron-induced transmutation in a production code, new methods need to be developed. The CINDER2008 nuclear transmutation code from Los Alamos National Laboratory is extended from neutron applications to dual neutral particle applications, allowing both neutron- and photon-induced reactions for this modeling with a focus on fission. Following standard reaction modeling, the induced fission reaction is understood as a two-part reaction, with an entrance channel to the excited compound nucleus, and an exit channel from the excited compound nucleus to the fission fragmentation. Because photofission yield data-the exit channel from the compound nucleus-are sparse, neutron fission yield data are used in this work. With a different compound nucleus and excitation, the translation to the excited compound state is modified, as appropriate. A verification and validation of these methods and data has been performed. This has shown that the translation of neutron-induced fission product yield sets, and their use in photonuclear applications, is appropriate, and that the code has been extended correctly.

Versatile fusion source integrator AFSI for fast ion and neutron studies in fusion devices

NASA Astrophysics Data System (ADS)

Sirén, Paula; Varje, Jari; Äkäslompolo, Simppa; Asunta, Otto; Giroud, Carine; Kurki-Suonio, Taina; Weisen, Henri; JET Contributors, The

2018-01-01

ASCOT Fusion Source Integrator AFSI, an efficient tool for calculating fusion reaction rates and characterizing the fusion products, based on arbitrary reactant distributions, has been developed and is reported in this paper. Calculation of reactor-relevant D-D, D-T and D-3He fusion reactions has been implemented based on the Bosch-Hale fusion cross sections. The reactions can be calculated between arbitrary particle populations, including Maxwellian thermal particles and minority energetic particles. Reaction rate profiles, energy spectra and full 4D phase space distributions can be calculated for the non-isotropic reaction products. The code is especially suitable for integrated modelling in self-consistent plasma physics simulations as well as in the Serpent neutronics calculation chain. Validation of the model has been performed for neutron measurements at the JET tokamak and the code has been applied to predictive simulations in ITER.

PFLOTRAN: Reactive Flow & Transport Code for Use on Laptops to Leadership-Class Supercomputers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hammond, Glenn E.; Lichtner, Peter C.; Lu, Chuan

PFLOTRAN, a next-generation reactive flow and transport code for modeling subsurface processes, has been designed from the ground up to run efficiently on machines ranging from leadership-class supercomputers to laptops. Based on an object-oriented design, the code is easily extensible to incorporate additional processes. It can interface seamlessly with Fortran 9X, C and C++ codes. Domain decomposition parallelism is employed, with the PETSc parallel framework used to manage parallel solvers, data structures and communication. Features of the code include a modular input file, implementation of high-performance I/O using parallel HDF5, ability to perform multiple realization simulations with multiple processors permore » realization in a seamless manner, and multiple modes for multiphase flow and multicomponent geochemical transport. Chemical reactions currently implemented in the code include homogeneous aqueous complexing reactions and heterogeneous mineral precipitation/dissolution, ion exchange, surface complexation and a multirate kinetic sorption model. PFLOTRAN has demonstrated petascale performance using 2{sup 17} processor cores with over 2 billion degrees of freedom. Accomplishments achieved to date include applications to the Hanford 300 Area and modeling CO{sub 2} sequestration in deep geologic formations.« less

ASTEC—the Aarhus STellar Evolution Code

NASA Astrophysics Data System (ADS)

Christensen-Dalsgaard, Jørgen

2008-08-01

The Aarhus code is the result of a long development, starting in 1974, and still ongoing. A novel feature is the integration of the computation of adiabatic oscillations for specified models as part of the code. It offers substantial flexibility in terms of microphysics and has been carefully tested for the computation of solar models. However, considerable development is still required in the treatment of nuclear reactions, diffusion and convective mixing.

Production of Pions in pA-collisions

NASA Technical Reports Server (NTRS)

Moskalenko, I. V.; Mashnik, S. G.

2003-01-01

Accurate knowledge of pion production cross section in PA-collisions is of interest for astrophysics, CR physics, and space radiation studies. Meanwhile, pion production in pA-reactions is often accounted for by simple scaling of that for pp-collisions, which is not enough for many real applications. We evaluate the quality of existing parameterizations using the data and simulations with the Los Alamos version of the Quark-Gluon String Model code LAQGSM and the improved Cascade-Exciton Model code CEM2k. The LAQGSM and CEM2k models have been shown to reproduce well nuclear reactions and hadronic data in the range 0.01-800 GeV/nucleon.

Analysis of JSI TRIGA MARK II reactor physical parameters calculated with TRIPOLI and MCNP.

PubMed

Henry, R; Tiselj, I; Snoj, L

2015-03-01

New computational model of the JSI TRIGA Mark II research reactor was built for TRIPOLI computer code and compared with existing MCNP code model. The same modelling assumptions were used in order to check the differences of the mathematical models of both Monte Carlo codes. Differences between the TRIPOLI and MCNP predictions of keff were up to 100pcm. Further validation was performed with analyses of the normalized reaction rates and computations of kinetic parameters for various core configurations. Copyright © 2014 Elsevier Ltd. All rights reserved.

Liquid rocket combustor computer code development

NASA Technical Reports Server (NTRS)

Liang, P. Y.

1985-01-01

The Advanced Rocket Injector/Combustor Code (ARICC) that has been developed to model the complete chemical/fluid/thermal processes occurring inside rocket combustion chambers are highlighted. The code, derived from the CONCHAS-SPRAY code originally developed at Los Alamos National Laboratory incorporates powerful features such as the ability to model complex injector combustion chamber geometries, Lagrangian tracking of droplets, full chemical equilibrium and kinetic reactions for multiple species, a fractional volume of fluid (VOF) description of liquid jet injection in addition to the gaseous phase fluid dynamics, and turbulent mass, energy, and momentum transport. Atomization and droplet dynamic models from earlier generation codes are transplated into the present code. Currently, ARICC is specialized for liquid oxygen/hydrogen propellants, although other fuel/oxidizer pairs can be easily substituted.

Modeling chemical gradients in sediments under losing and gaining flow conditions: The GRADIENT code

NASA Astrophysics Data System (ADS)

Boano, Fulvio; De Falco, Natalie; Arnon, Shai

2018-02-01

Interfaces between sediments and water bodies often represent biochemical hotspots for nutrient reactions and are characterized by steep concentration gradients of different reactive solutes. Vertical profiles of these concentrations are routinely collected to obtain information on nutrient dynamics, and simple codes have been developed to analyze these profiles and determine the magnitude and distribution of reaction rates within sediments. However, existing publicly available codes do not consider the potential contribution of water flow in the sediments to nutrient transport, and their applications to field sites with significant water-borne nutrient fluxes may lead to large errors in the estimated reaction rates. To fill this gap, the present work presents GRADIENT, a novel algorithm to evaluate distributions of reaction rates from observed concentration profiles. GRADIENT is a Matlab code that extends a previously published framework to include the role of nutrient advection, and provides robust estimates of reaction rates in sediments with significant water flow. This work discusses the theoretical basis of the method and shows its performance by comparing the results to a series of synthetic data and to laboratory experiments. The results clearly show that in systems with losing or gaining fluxes, the inclusion of such fluxes is critical for estimating local and overall reaction rates in sediments.

On the Green's function of the partially diffusion-controlled reversible ABCD reaction for radiation chemistry codes

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.

Volume I: fluidized-bed code documentation, for the period February 28, 1983-March 18, 1983

DOE Office of Scientific and Technical Information (OSTI.GOV)

Piperopoulou, H.; Finson, M.; Bloomfield, D.

1983-03-01

This documentation supersedes the previous documentation of the Fluidized-Bed Gasifier code. Volume I documents a simulation program of a Fluidized-Bed Gasifier (FBG), and Volume II documents a systems model of the FBG. The FBG simulation program is an updated version of the PSI/FLUBED code which is capable of modeling slugging beds and variable bed diameter. In its present form the code is set up to model a Westinghouse commercial scale gasifier. The fluidized bed gasifier model combines the classical bubbling bed description for the transport and mixing processes with PSI-generated models for coal chemistry. At the distributor plate, the bubblemore » composition is that of the inlet gas and the initial bubble size is set by the details of the distributor plate. Bubbles grow by coalescence as they rise. The bubble composition and temperature change with height due to transport to and from the cloud as well as homogeneous reactions within the bubble. The cloud composition also varies with height due to cloud/bubble exchange, cloud/emulsion, exchange, and heterogeneous coal char reactions. The emulsion phase is considered to be well mixed.« less

Generic reactive transport codes as flexible tools to integrate soil organic matter degradation models with water, transport and geochemistry in soils

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 and inorganic carbon in the aqueous and gaseous phases, as well as different decomposition functions with first-order, linear dependence or nonlinear dependence on a biomass pool. In addition, we show how processes such as local bioturbation (bio-diffusion) can be included implicitly through a Fickian formulation of transport of soil organic matter. Coupling soil organic matter models with generic and flexible reactive transport codes offers a valuable tool to enhance insights into coupled physico-chemical processes at different scales within the scope of C-biogeochemical cycles, possibly linked with other chemical elements such as plant nutrients and pollutants.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Uchibori, Akihiro; Kurihara, Akikazu; Ohshima, Hiroyuki

A multiphysics analysis system for sodium-water reaction phenomena in a steam generator of sodium-cooled fast reactors was newly developed. The analysis system consists of the mechanistic numerical analysis codes, SERAPHIM, TACT, and RELAP5. The SERAPHIM code calculates the multicomponent multiphase flow and sodium-water chemical reaction caused by discharging of pressurized water vapor. Applicability of the SERAPHIM code was confirmed through the analyses of the experiment on water vapor discharging in liquid sodium. The TACT code was developed to calculate heat transfer from the reacting jet to the adjacent tube and to predict the tube failure occurrence. The numerical models integratedmore » into the TACT code were verified through some related experiments. The RELAP5 code evaluates thermal hydraulic behavior of water inside the tube. The original heat transfer correlations were corrected for the tube rapidly heated by the reacting jet. The developed system enables evaluation of the wastage environment and the possibility of the failure propagation.« less

Experimental differential cross sections, level densities, and spin cutoffs as a testing ground for nuclear reaction codes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Voinov, Alexander V.; Grimes, Steven M.; Brune, Carl R.

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 obtainedmore » with a Monte Carlo technique. Furthermore, excitation energy dependencies were found to be inconsistent with the Fermi-gas model.« less

Level density inputs in nuclear reaction codes and the role of the spin cutoff parameter

DOE PAGES

Voinov, A. V.; Grimes, S. M.; Brune, C. R.; ...

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.

Evaluation of Finite-Rate Gas/Surface Interaction Models for a Carbon Based Ablator

NASA Technical Reports Server (NTRS)

Chen, Yih-Kanq; Goekcen, Tahir

2015-01-01

Two sets of finite-rate gas-surface interaction model between air and the carbon surface are studied. The first set is an engineering model with one-way chemical reactions, and the second set is a more detailed model with two-way chemical reactions. These two proposed models intend to cover the carbon surface ablation conditions including the low temperature rate-controlled oxidation, the mid-temperature diffusion-controlled oxidation, and the high temperature sublimation. The prediction of carbon surface recession is achieved by coupling a material thermal response code and a Navier-Stokes flow code. The material thermal response code used in this study is the Two-dimensional Implicit Thermal-response and Ablation Program, which predicts charring material thermal response and shape change on hypersonic space vehicles. The flow code solves the reacting full Navier-Stokes equations using Data Parallel Line Relaxation method. Recession analyses of stagnation tests conducted in NASA Ames Research Center arc-jet facilities with heat fluxes ranging from 45 to 1100 wcm2 are performed and compared with data for model validation. The ablating material used in these arc-jet tests is Phenolic Impregnated Carbon Ablator. Additionally, computational predictions of surface recession and shape change are in good agreement with measurement for arc-jet conditions of Small Probe Reentry Investigation for Thermal Protection System Engineering.

Theoretical and computer models of detonation in solid explosives

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tarver, C.M.; Urtiew, P.A.

1997-10-01

Recent experimental and theoretical advances in understanding energy transfer and chemical kinetics have led to improved models of detonation waves in solid explosives. The Nonequilibrium Zeldovich - von Neumann - Doring (NEZND) model is supported by picosecond laser experiments and molecular dynamics simulations of the multiphonon up-pumping and internal vibrational energy redistribution (IVR) processes by which the unreacted explosive molecules are excited to the transition state(s) preceding reaction behind the leading shock front(s). High temperature, high density transition state theory calculates the induction times measured by laser interferometric techniques. Exothermic chain reactions form product gases in highly excited vibrational states,more » which have been demonstrated to rapidly equilibrate via supercollisions. Embedded gauge and Fabry-Perot techniques measure the rates of reaction product expansion as thermal and chemical equilibrium is approached. Detonation reaction zone lengths in carbon-rich condensed phase explosives depend on the relatively slow formation of solid graphite or diamond. The Ignition and Growth reactive flow model based on pressure dependent reaction rates and Jones-Wilkins-Lee (JWL) equations of state has reproduced this nanosecond time resolved experimental data and thus has yielded accurate average reaction zone descriptions in one-, two- and three- dimensional hydrodynamic code calculations. The next generation reactive flow model requires improved equations of state and temperature dependent chemical kinetics. Such a model is being developed for the ALE3D hydrodynamic code, in which heat transfer and Arrhenius kinetics are intimately linked to the hydrodynamics.« less

Nuclear reaction measurements on tissue-equivalent materials and GEANT4 Monte Carlo simulations for hadrontherapy

NASA Astrophysics Data System (ADS)

De Napoli, M.; Romano, F.; D'Urso, D.; Licciardello, T.; Agodi, C.; Candiano, G.; Cappuzzello, F.; Cirrone, G. A. P.; Cuttone, G.; Musumarra, A.; Pandola, L.; Scuderi, V.

2014-12-01

When a carbon beam interacts with human tissues, many secondary fragments are produced into the tumor region and the surrounding healthy tissues. Therefore, in hadrontherapy precise dose calculations require Monte Carlo tools equipped with complex nuclear reaction models. To get realistic predictions, however, simulation codes must be validated against experimental results; the wider the dataset is, the more the models are finely tuned. Since no fragmentation data for tissue-equivalent materials at Fermi energies are available in literature, we measured secondary fragments produced by the interaction of a 55.6 MeV u-1 12C beam with thick muscle and cortical bone targets. Three reaction models used by the Geant4 Monte Carlo code, the Binary Light Ions Cascade, the Quantum Molecular Dynamic and the Liege Intranuclear Cascade, have been benchmarked against the collected data. In this work we present the experimental results and we discuss the predictive power of the above mentioned models.

A reactive flow model with coupled reaction kinetics for detonation and combustion in non-ideal explosives

DOE Office of Scientific and Technical Information (OSTI.GOV)

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.

Analysis of multi-fragmentation reactions induced by relativistic heavy ions using the statistical multi-fragmentation model

NASA Astrophysics Data System (ADS)

Ogawa, T.; Sato, T.; Hashimoto, S.; Niita, K.

2013-09-01

The fragmentation cross-sections of relativistic energy nucleus-nucleus collisions were analyzed using the statistical multi-fragmentation model (SMM) incorporated with the Monte-Carlo radiation transport simulation code particle and heavy ion transport code system (PHITS). Comparison with the literature data showed that PHITS-SMM reproduces fragmentation cross-sections of heavy nuclei at relativistic energies better than the original PHITS by up to two orders of magnitude. It was also found that SMM does not degrade the neutron production cross-sections in heavy ion collisions or the fragmentation cross-sections of light nuclei, for which SMM has not been benchmarked. Therefore, SMM is a robust model that can supplement conventional nucleus-nucleus reaction models, enabling more accurate prediction of fragmentation cross-sections.

National Nuclear Data Center

Science.gov Websites

reaction data Sigma Retrieval & Plotting Nuclear structure & decay Data Nuclear Science References Experimental Unevaluated Nuclear Data List Evaluated Nuclear Structure Data File NNDC databases Ground and isomeric states properties Nuclear structure & decay data journal Nuclear reaction model code Tools and

Programmers manual for a one-dimensional Lagrangian transport model

USGS Publications Warehouse

Schoellhamer, D.H.; Jobson, H.E.

1986-01-01

A one-dimensional Lagrangian transport model for simulating water-quality constituents such as temperature, dissolved oxygen , and suspended sediment in rivers is presented in this Programmers Manual. Lagrangian transport modeling techniques, the model 's subroutines, and the user-written decay-coefficient subroutine are discussed in detail. Appendices list the program codes. The Programmers Manual is intended for the model user who needs to modify code either to adapt the model to a particular need or to use reaction kinetics not provided with the model. (Author 's abstract)

The numerical modelling of MHD astrophysical flows with chemistry

NASA Astrophysics Data System (ADS)

Kulikov, I.; Chernykh, I.; Protasov, V.

2017-10-01

The new code for numerical simulation of magnetic hydrodynamical astrophysical flows with consideration of chemical reactions is given in the paper. At the heart of the code - the new original low-dissipation numerical method based on a combination of operator splitting approach and piecewise-parabolic method on the local stencil. The chemodynamics of the hydrogen while the turbulent formation of molecular clouds is modeled.

Sputtering, Plasma Chemistry, and RF Sheath Effects in Low-Temperature and Fusion Plasma Modeling

NASA Astrophysics Data System (ADS)

Jenkins, Thomas G.; Kruger, Scott E.; McGugan, James M.; Pankin, Alexei Y.; Roark, Christine M.; Smithe, David N.; Stoltz, Peter H.

2016-09-01

A new sheath boundary condition has been implemented in VSim, a plasma modeling code which makes use of both PIC/MCC and fluid FDTD representations. It enables physics effects associated with DC and RF sheath formation - local sheath potential evolution, heat/particle fluxes, and sputtering effects on complex plasma-facing components - to be included in macroscopic-scale plasma simulations that need not resolve sheath scale lengths. We model these effects in typical ICRF antenna operation scenarios on the Alcator C-Mod fusion device, and present comparisons of our simulation results with experimental data together with detailed 3D animations of antenna operation. Complex low-temperature plasma chemistry modeling in VSim is facilitated by MUNCHKIN, a standalone python/C++/SQL code that identifies possible reaction paths for a given set of input species, solves 1D rate equations for the ensuing system's chemical evolution, and generates VSim input blocks with appropriate cross-sections/reaction rates. These features, as well as principal path analysis (to reduce the number of simulated chemical reactions while retaining accuracy) and reaction rate calculations from user-specified distribution functions, will also be demonstrated. Supported by the U.S. Department of Energy's SBIR program, Award DE-SC0009501.

Kinetic modelling of the oxidation of large aliphatic hydrocarbons using an automatic mechanism generation.

PubMed

Muharam, Yuswan; Warnatz, Jürgen

2007-08-21

A mechanism generator code to automatically generate mechanisms for the oxidation of large hydrocarbons has been successfully modified and considerably expanded in this work. The modification was through (1) improvement of the existing rules such as cyclic-ether reactions and aldehyde reactions, (2) inclusion of some additional rules to the code, such as ketone reactions, hydroperoxy cyclic-ether formations and additional reactions of alkenes, (3) inclusion of small oxygenates, produced by the code but not included in the handwritten C(1)-C(4) sub-mechanism yet, to the handwritten C(1)-C(4) sub-mechanism. In order to evaluate mechanisms generated by the code, simulations of observed results in different experimental environments have been carried out. Experimentally derived and numerically predicted ignition delays of n-heptane-air and n-decane-air mixtures in high-pressure shock tubes in a wide range of temperatures, pressures and equivalence ratios agree very well. Concentration profiles of the main products and intermediates of n-heptane and n-decane oxidation in jet-stirred reactors at a wide range of temperatures and equivalence ratios are generally well reproduced. In addition, the ignition delay times of different normal alkanes was numerically studied.

Comprehensive Model of Single Particle Pulverized Coal Combustion Extended to Oxy-Coal Conditions

DOE PAGES

Holland, Troy; Fletcher, Thomas H.

2017-02-22

Oxy-fired coal combustion is a promising potential carbon capture technology. Predictive CFD simulations are valuable tools in evaluating and deploying oxy-fuel and other carbon capture technologies either as retrofit technologies or for new construction. But, accurate predictive simulations require physically realistic submodels with low computational requirements. In particular, comprehensive char oxidation and gasification models have been developed that describe multiple reaction and diffusion processes. Our work extends a comprehensive char conversion code (CCK), which treats surface oxidation and gasification reactions as well as processes such as film diffusion, pore diffusion, ash encapsulation, and annealing. In this work several submodels inmore » the CCK code were updated with more realistic physics or otherwise extended to function in oxy-coal conditions. Improved submodels include the annealing model, the swelling model, the mode of burning parameter, and the kinetic model, as well as the addition of the chemical percolation devolatilization (CPD) model. We compare our results of the char combustion model to oxy-coal data, and further compared to parallel data sets near conventional conditions. A potential method to apply the detailed code in CFD work is given.« less

Comprehensive Model of Single Particle Pulverized Coal Combustion Extended to Oxy-Coal Conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holland, Troy; Fletcher, Thomas H.

Oxy-fired coal combustion is a promising potential carbon capture technology. Predictive CFD simulations are valuable tools in evaluating and deploying oxy-fuel and other carbon capture technologies either as retrofit technologies or for new construction. But, accurate predictive simulations require physically realistic submodels with low computational requirements. In particular, comprehensive char oxidation and gasification models have been developed that describe multiple reaction and diffusion processes. Our work extends a comprehensive char conversion code (CCK), which treats surface oxidation and gasification reactions as well as processes such as film diffusion, pore diffusion, ash encapsulation, and annealing. In this work several submodels inmore » the CCK code were updated with more realistic physics or otherwise extended to function in oxy-coal conditions. Improved submodels include the annealing model, the swelling model, the mode of burning parameter, and the kinetic model, as well as the addition of the chemical percolation devolatilization (CPD) model. We compare our results of the char combustion model to oxy-coal data, and further compared to parallel data sets near conventional conditions. A potential method to apply the detailed code in CFD work is given.« less

Assessment and Requirements of Nuclear Reaction Databases for GCR Transport in the Atmosphere and Structures

NASA Technical Reports Server (NTRS)

Cucinotta, F. A.; Wilson, J. W.; Shinn, J. L.; Tripathi, R. K.

1998-01-01

The transport properties of galactic cosmic rays (GCR) in the atmosphere, material structures, and human body (self-shielding) am of interest in risk assessment for supersonic and subsonic aircraft and for space travel in low-Earth orbit and on interplanetary missions. Nuclear reactions, such as knockout and fragmentation, present large modifications of particle type and energies of the galactic cosmic rays in penetrating materials. We make an assessment of the current nuclear reaction models and improvements in these model for developing required transport code data bases. A new fragmentation data base (QMSFRG) based on microscopic models is compared to the NUCFRG2 model and implications for shield assessment made using the HZETRN radiation transport code. For deep penetration problems, the build-up of light particles, such as nucleons, light clusters and mesons from nuclear reactions in conjunction with the absorption of the heavy ions, leads to the dominance of the charge Z = 0, 1, and 2 hadrons in the exposures at large penetration depths. Light particles are produced through nuclear or cluster knockout and in evaporation events with characteristically distinct spectra which play unique roles in the build-up of secondary radiation's in shielding. We describe models of light particle production in nucleon and heavy ion induced reactions and make an assessment of the importance of light particle multiplicity and spectral parameters in these exposures.

A comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reaction flows

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.

Mass transfer effects in a gasification riser

DOE Office of Scientific and Technical Information (OSTI.GOV)

Breault, Ronald W.; Li, Tingwen; Nicoletti, Phillip

2013-07-01

In the development of multiphase reacting computational fluid dynamics (CFD) codes, a number of simplifications were incorporated into the codes and models. One of these simplifications was the use of a simplistic mass transfer correlation for the faster reactions and omission of mass transfer effects completely on the moderate speed and slow speed reactions such as those in a fluidized bed gasifier. Another problem that has propagated is that the mass transfer correlation used in the codes is not universal and is being used far from its developed bubbling fluidized bed regime when applied to circulating fluidized bed (CFB) risermore » reactors. These problems are true for the major CFD codes. To alleviate this problem, a mechanistic based mass transfer coefficient algorithm has been developed based upon an earlier work by Breault et al. This fundamental approach uses the local hydrodynamics to predict a local, time varying mass transfer coefficient. The predicted mass transfer coefficients and the corresponding Sherwood numbers agree well with literature data and are typically about an order of magnitude lower than the correlation noted above. The incorporation of the new mass transfer model gives the expected behavior for all the gasification reactions evaluated in the paper. At the expected and typical design values for the solid flow rate in a CFB riser gasifier an ANOVA analysis has shown the predictions from the new code to be significantly different from the original code predictions. The new algorithm should be used such that the conversions are not over predicted. Additionally, its behaviors with changes in solid flow rate are consistent with the changes in the hydrodynamics.« less

Nuclear Reaction Models Responsible for Simulation of Neutron-induced Soft Errors in Microelectronics

NASA Astrophysics Data System (ADS)

Watanabe, Y.; Abe, S.

2014-06-01

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.

Exploring Ultrahigh-Intensity Laser-Plasma Interaction Physics with QED Particle-in-Cell Simulations

NASA Astrophysics Data System (ADS)

Luedtke, S. V.; Yin, L.; Labun, L. A.; Albright, B. J.; Stark, D. J.; Bird, R. F.; Nystrom, W. D.; Hegelich, B. M.

2017-10-01

Next generation high-intensity lasers are reaching intensity regimes where new physics-quantum electrodynamics (QED) corrections to otherwise classical plasma dynamics-becomes important. Modeling laser-plasma interactions in these extreme settings presents a challenge to traditional particle-in-cell (PIC) codes, which either do not have radiation reaction or include only classical radiation reaction. We discuss a semi-classical approach to adding quantum radiation reaction and photon production to the PIC code VPIC. We explore these intensity regimes with VPIC, compare with results from the PIC code PSC, and report on ongoing work to expand the capability of VPIC in these regimes. This work was supported by the U.S. DOE, Los Alamos National Laboratory Science program, LDRD program, NNSA (DE-NA0002008), and AFOSR (FA9550-14-1-0045). HPC resources provided by TACC, XSEDE, and LANL Institutional Computing.

Analytical modeling of intumescent coating thermal protection system in a JP-5 fuel fire environment

NASA Technical Reports Server (NTRS)

Clark, K. J.; Shimizu, A. B.; Suchsland, K. E.; Moyer, C. B.

1974-01-01

The thermochemical response of Coating 313 when exposed to a fuel fire environment was studied to provide a tool for predicting the reaction time. The existing Aerotherm Charring Material Thermal Response and Ablation (CMA) computer program was modified to treat swelling materials. The modified code is now designated Aerotherm Transient Response of Intumescing Materials (TRIM) code. In addition, thermophysical property data for Coating 313 were analyzed and reduced for use in the TRIM code. An input data sensitivity study was performed, and performance tests of Coating 313/steel substrate models were carried out. The end product is a reliable computational model, the TRIM code, which was thoroughly validated for Coating 313. The tasks reported include: generation of input data, development of swell model and implementation in TRIM code, sensitivity study, acquisition of experimental data, comparisons of predictions with data, and predictions with intermediate insulation.

Quantifying consumption rates of dissolved oxygen along bed forms

NASA Astrophysics Data System (ADS)

Boano, Fulvio; De Falco, Natalie; Arnon, Shai

2016-04-01

Streambed interfaces represent hotspots for nutrient transformations because they host different microbial species, and the evaluation of these reaction rates is important to assess the fate of nutrients in riverine environments. In this work we analyze a series of flume experiments on oxygen demand in dune-shaped hyporheic sediments under losing and gaining flow conditions. We employ a new modeling code to quantify oxygen consumption rates from observed vertical profiles of oxygen concentration. The code accounts for transport by molecular diffusion and water advection, and automatically determines the reaction rates that provide the best fit between observed and modeled concentration values. The results show that reaction rates are not uniformly distributed across the streambed, in agreement with the expected behavior predicted by hyporheic exchange theory. Oxygen consumption was found to be highly influenced by the presence of gaining or losing flow conditions, which controlled the delivery of labile DOC to streambed microorganisms.

Extension of the energy range of the experimental activation cross-sections data of longer-lived products of proton induced nuclear reactions on dysprosium up to 65MeV.

PubMed

Tárkányi, F; Ditrói, F; Takács, S; Hermanne, A; Ignatyuk, A V

2015-04-01

Activation cross-sections data of longer-lived products of proton induced nuclear reactions on dysprosium were extended up to 65MeV by using stacked foil irradiation and gamma spectrometry experimental methods. Experimental cross-sections data for the formation of the radionuclides (159)Dy, (157)Dy, (155)Dy, (161)Tb, (160)Tb, (156)Tb, (155)Tb, (154m2)Tb, (154m1)Tb, (154g)Tb, (153)Tb, (152)Tb and (151)Tb are reported in the 36-65MeV energy range, and compared with an old dataset from 1964. The experimental data were also compared with the results of cross section calculations of the ALICE and EMPIRE nuclear model codes and of the TALYS nuclear reaction model code as listed in the latest on-line libraries TENDL 2013. Copyright © 2015. Published by Elsevier Ltd.

GRIZZLY Model of Multi-Reactive Species Diffusion, Moisture/Heat Transfer and Alkali-Silica Reaction for Simulating Concrete Aging and Degradation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Hai; Spencer, Benjamin W.; Cai, Guowei

Concrete is widely used in the construction of nuclear facilities because of its structural strength and its ability to shield radiation. The use of concrete in nuclear power plants for containment and shielding of radiation and radioactive materials has made its performance crucial for the safe operation of the facility. As such, when life extension is considered for nuclear power plants, it is critical to have accurate and reliable predictive tools to address concerns related to various aging processes of concrete structures and the capacity of structures subjected to age-related degradation. The goal of this report is to document themore » progress of the development and implementation of a fully coupled thermo-hydro-mechanical-chemical model in GRIZZLY code with the ultimate goal to reliably simulate and predict long-term performance and response of aged NPP concrete structures subjected to a number of aging mechanisms including external chemical attacks and volume-changing chemical reactions within concrete structures induced by alkali-silica reactions and long-term exposure to irradiation. Based on a number of survey reports of concrete aging mechanisms relevant to nuclear power plants and recommendations from researchers in concrete community, we’ve implemented three modules during FY15 in GRIZZLY code, (1) multi-species reactive diffusion model within cement materials; (2) coupled moisture and heat transfer model in concrete; and (3) anisotropic, stress-dependent, alkali-silica reaction induced swelling model. The multi-species reactive diffusion model was implemented with the objective to model aging of concrete structures subjected to aggressive external chemical attacks (e.g., chloride attack, sulfate attack, etc.). It considers multiple processes relevant to external chemical attacks such as diffusion of ions in aqueous phase within pore spaces, equilibrium chemical speciation reactions and kinetic mineral dissolution/precipitation. The moisture/heat transfer module was implemented to simulate long-term spatial and temporal evolutions of the moisture and temperature fields within concrete structures at both room and elevated temperatures. The ASR swelling model implemented in GRIZZLY code can simulate anisotropic expansions of ASR gel under either uniaxial, biaxial and triaxial stress states, and can be run simultaneously with the moisture/heat transfer model and coupled with various elastic/inelastic solid mechanics models that were implemented in GRIZZLY code previously. This report provides detailed descriptions of the governing equations, constitutive equations and numerical algorithms of the three modules implemented in GRIZZLY during FY15, simulation results of example problems and model validation results by comparing simulations with available experimental data reported in the literature. The close match between the experiments and simulations clearly demonstrate the potential of GRIZZLY code for reliable evaluation and prediction of long-term performance and response of aged concrete structures in nuclear power plants.« less

LSENS: A General Chemical Kinetics and Sensitivity Analysis Code for homogeneous gas-phase reactions. Part 3: Illustrative test problems

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.

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.

Code dependencies of pre-supernova evolution and nucleosynthesis in massive stars: evolution to the end of core helium burning

DOE PAGES

Jones, S.; Hirschi, R.; Pignatari, M.; ...

2015-01-15

We present a comparison of 15M ⊙ , 20M ⊙ and 25M ⊙ stellar models from three different codes|GENEC, KEPLER and MESA|and their nucleosynthetic yields. The models are calculated from the main sequence up to the pre-supernova (pre-SN) stage and do not include rotation. The GENEC and KEPLER models hold physics assumptions that are characteristic of the two codes. The MESA code is generally more flexible; overshooting of the convective core during the hydrogen and helium burning phases in MESA is chosen such that the CO core masses are consistent with those in the GENEC models. Full nucleosynthesis calculations aremore » performed for all models using the NuGrid post-processing tool MPPNP and the key energy-generating nuclear reaction rates are the same for all codes. We are thus able to highlight the key diferences between the models that are caused by the contrasting physics assumptions and numerical implementations of the three codes. A reasonable agreement is found between the surface abundances predicted by the models computed using the different codes, with GENEC exhibiting the strongest enrichment of H-burning products and KEPLER exhibiting the weakest. There are large variations in both the structure and composition of the models—the 15M ⊙ and 20M ⊙ in particular—at the pre-SN stage from code to code caused primarily by convective shell merging during the advanced stages. For example the C-shell abundances of O, Ne and Mg predicted by the three codes span one order of magnitude in the 15M ⊙ models. For the alpha elements between Si and Fe the differences are even larger. The s-process abundances in the C shell are modified by the merging of convective shells; the modification is strongest in the 15M ⊙ model in which the C-shell material is exposed to O-burning temperatures and the γ -process is activated. The variation in the s-process abundances across the codes is smallest in the 25M ⊙ models, where it is comparable to the impact of nuclear reaction rate uncertainties. In general the differences in the results from the three codes are due to their contrasting physics assumptions (e.g. prescriptions for mass loss and convection). The broadly similar evolution of the 25M ⊙ models gives us reassurance that different stellar evolution codes do produce similar results. For the 15M ⊙ and 20M ⊙ models, however, the different input physics and the interplay between the various convective zones lead to important differences in both the pre-supernova structure and nucleosynthesis predicted by the three codes. For the KEPLER models the core masses are different and therefore an exact match could not be expected.« less

New Approach for Nuclear Reaction Model in the Combination of Intra-nuclear Cascade and DWBA

NASA Astrophysics Data System (ADS)

Hashimoto, S.; Iwamoto, O.; Iwamoto, Y.; Sato, T.; Niita, K.

2014-04-01

We applied a new nuclear reaction model that is a combination of the intra nuclear cascade model and the distorted wave Born approximation (DWBA) calculation to estimate neutron spectra in reactions induced by protons incident on 7Li and 9Be targets at incident energies below 50 MeV, using the particle and heavy ion transport code system (PHITS). The results obtained by PHITS with the new model reproduce the sharp peaks observed in the experimental double-differential cross sections as a result of taking into account transitions between discrete nuclear states in the DWBA. An excellent agreement was observed between the calculated results obtained using the combination model and experimental data on neutron yields from thick targets in the inclusive (p, xn) reaction.

Developing Chemistry and Kinetic Modeling Tools for Low-Temperature Plasma Simulations

NASA Astrophysics Data System (ADS)

Jenkins, Thomas; Beckwith, Kris; Davidson, Bradley; Kruger, Scott; Pankin, Alexei; Roark, Christine; Stoltz, Peter

2015-09-01

We discuss the use of proper orthogonal decomposition (POD) methods in VSim, a FDTD plasma simulation code capable of both PIC/MCC and fluid modeling. POD methods efficiently generate smooth representations of noisy self-consistent or test-particle PIC data, and are thus advantageous in computing macroscopic fluid quantities from large PIC datasets (e.g. for particle-based closure computations) and in constructing optimal visual representations of the underlying physics. They may also confer performance advantages for massively parallel simulations, due to the significant reduction in dataset sizes conferred by truncated singular-value decompositions of the PIC data. We also demonstrate how complex LTP chemistry scenarios can be modeled in VSim via an interface with MUNCHKIN, a developing standalone python/C++/SQL code that identifies reaction paths for given input species, solves 1D rate equations for the time-dependent chemical evolution of the system, and generates corresponding VSim input blocks with appropriate cross-sections/reaction rates. MUNCHKIN also computes reaction rates from user-specified distribution functions, and conducts principal path analyses to reduce the number of simulated chemical reactions. Supported by U.S. Department of Energy SBIR program, Award DE-SC0009501.

A MATLAB-based finite-element visualization of quantum reactive scattering. I. Collinear atom-diatom reactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Warehime, Mick; Alexander, Millard H., E-mail: mha@umd.edu

We restate the application of the finite element method to collinear triatomic reactive scattering dynamics with a novel treatment of the scattering boundary conditions. The method provides directly the reactive scattering wave function and, subsequently, the probability current density field. Visualizing these quantities provides additional insight into the quantum dynamics of simple chemical reactions beyond simplistic one-dimensional models. Application is made here to a symmetric reaction (H+H{sub 2}), a heavy-light-light reaction (F+H{sub 2}), and a heavy-light-heavy reaction (F+HCl). To accompany this article, we have written a MATLAB code which is fast, simple enough to be accessible to a wide audience,more » as well as generally applicable to any problem that can be mapped onto a collinear atom-diatom reaction. The code and user's manual are available for download from http://www2.chem.umd.edu/groups/alexander/FEM.« less

Additional and revised thermochemical data and computer code for WATEQ2: a computerized chemical model for trace and major element speciation and mineral equilibria of natural waters

USGS Publications Warehouse

Ball, James W.; Nordstrom, D. Kirk; Jenne, Everett A.

1980-01-01

A computerized chemical model, WATEQ2, has resulted from extensive additions to and revision of the WATEQ model of Truesdell and Jones (Truesdell, A. H., and Jones, B. F., 1974, WATEQ, a computer program for calculating chemical equilibria of natural waters: J. Res. U. S. Geol, Survey, v. 2, p. 233-274). The model building effort has necessitated searching the literature and selecting thermochemical data pertinent to the reactions added to the model. This supplementary report manes available the details of the reactions added to the model together with the selected thermochemical data and their sources. Also listed are details of program operation and a brief description of the output of the model. Appendices-contain a glossary of identifiers used in the PL/1 computer code, the complete PL/1 listing, and sample output from three water analyses used as test cases.

Improvement of Modeling HTGR Neutron Physics by Uncertainty Analysis with the Use of Cross-Section Covariance Information

NASA Astrophysics Data System (ADS)

Boyarinov, V. F.; Grol, A. V.; Fomichenko, P. A.; Ternovykh, M. Yu

2017-01-01

This work is aimed at improvement of HTGR neutron physics design calculations by application of uncertainty analysis with the use of cross-section covariance information. Methodology and codes for preparation of multigroup libraries of covariance information for individual isotopes from the basic 44-group library of SCALE-6 code system were developed. A 69-group library of covariance information in a special format for main isotopes and elements typical for high temperature gas cooled reactors (HTGR) was generated. This library can be used for estimation of uncertainties, associated with nuclear data, in analysis of HTGR neutron physics with design codes. As an example, calculations of one-group cross-section uncertainties for fission and capture reactions for main isotopes of the MHTGR-350 benchmark, as well as uncertainties of the multiplication factor (k∞) for the MHTGR-350 fuel compact cell model and fuel block model were performed. These uncertainties were estimated by the developed technology with the use of WIMS-D code and modules of SCALE-6 code system, namely, by TSUNAMI, KENO-VI and SAMS. Eight most important reactions on isotopes for MHTGR-350 benchmark were identified, namely: 10B(capt), 238U(n,γ), ν5, 235U(n,γ), 238U(el), natC(el), 235U(fiss)-235U(n,γ), 235U(fiss).

Nuclear Reaction Models Responsible for Simulation of Neutron-induced Soft Errors in Microelectronics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Watanabe, Y., E-mail: watanabe@aees.kyushu-u.ac.jp; Abe, S.

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 sourcemore » of soft errors regardless of design rule.« 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.

Implementation of a kappa-epsilon turbulence model to RPLUS3D code

NASA Astrophysics Data System (ADS)

Chitsomboon, Tawit

1992-02-01

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.

Multiplexed Detection of Cytokines Based on Dual Bar-Code Strategy and Single-Molecule Counting.

PubMed

Li, Wei; Jiang, Wei; Dai, Shuang; Wang, Lei

2016-02-02

Cytokines play important roles in the immune system and have been regarded as biomarkers. While single cytokine is not specific and accurate enough to meet the strict diagnosis in practice, in this work, we constructed a multiplexed detection method for cytokines based on dual bar-code strategy and single-molecule counting. Taking interferon-γ (IFN-γ) and tumor necrosis factor-α (TNF-α) as model analytes, first, the magnetic nanobead was functionalized with the second antibody and primary bar-code strands, forming a magnetic nanoprobe. Then, through the specific reaction of the second antibody and the antigen that fixed by the primary antibody, sandwich-type immunocomplex was formed on the substrate. Next, the primary bar-code strands as amplification units triggered multibranched hybridization chain reaction (mHCR), producing nicked double-stranded polymers with multiple branched arms, which were served as secondary bar-code strands. Finally, the secondary bar-code strands hybridized with the multimolecule labeled fluorescence probes, generating enhanced fluorescence signals. The numbers of fluorescence dots were counted one by one for quantification with epi-fluorescence microscope. By integrating the primary and secondary bar-code-based amplification strategy and the multimolecule labeled fluorescence probes, this method displayed an excellent sensitivity with the detection limits were both 5 fM. Unlike the typical bar-code assay that the bar-code strands should be released and identified on a microarray, this method is more direct. Moreover, because of the selective immune reaction and the dual bar-code mechanism, the resulting method could detect the two targets simultaneously. Multiple analysis in human serum was also performed, suggesting that our strategy was reliable and had a great potential application in early clinical diagnosis.

Fission Reaction Event Yield Algorithm

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hagmann, Christian; Verbeke, Jerome; Vogt, Ramona

FREYA (Fission Reaction Event Yield Algorithm) is a code that simulated the decay of a fissionable nucleus at specified excitation energy. In its present form, FREYA models spontaneous fission and neutron-induced fission up to 20 MeV. It includes the possibility of neutron emission from the nuclear prior to its fussion (nth chance fission).

Proton bombarded reactions of Calcium target nuclei

NASA Astrophysics Data System (ADS)

Tel, Eyyup; Sahan, Muhittin; Sarpün, Ismail Hakki; Kavun, Yusuf; Gök, Ali Armagan; Depedelen, Mesut

2017-09-01

In this study, proton bombarded nuclear reactions calculations of Calcium target nuclei have been investigated in the incident proton energy range of 1-50 MeV. The excitation functions for 40Ca target nuclei reactions have been calculated by using PCROSS nuclear reaction calculation code. Weisskopf-Ewing and the full exciton models were used for equilibrium and for pre-equilibrium calculations, respectively. The excitation functions for 40Ca target nuclei reactions (p,α), (p,n), (p,p) have been calculated using the semi-empirical formula Tel et al. [5].

Combined Uncertainty and A-Posteriori Error Bound Estimates for CFD Calculations: Theory and Implementation

NASA Technical Reports Server (NTRS)

Barth, Timothy J.

2014-01-01

Simulation codes often utilize finite-dimensional approximation resulting in numerical error. Some examples include, numerical methods utilizing grids and finite-dimensional basis functions, particle methods using a finite number of particles. These same simulation codes also often contain sources of uncertainty, for example, uncertain parameters and fields associated with the imposition of initial and boundary data,uncertain physical model parameters such as chemical reaction rates, mixture model parameters, material property parameters, etc.

Simulation of Charge Collection in Diamond Detectors Irradiated with Deuteron-Triton Neutron Sources

DOE Office of Scientific and Technical Information (OSTI.GOV)

Milocco, Alberto; Trkov, Andrej; Pillon, Mario

2011-12-13

Diamond-based neutron spectrometers exhibit outstanding properties such as radiation hardness, low sensitivity to gamma rays, fast response and high-energy resolution. They represent a very promising application of diamonds for plasma diagnostics in fusion devices. The measured pulse height spectrum is obtained from the collection of helium and beryllium ions produced by the reactions on {sup 12}C. An original code is developed to simulate the production and the transport of charged particles inside the diamond detector. The ion transport methodology is based on the well-known TRIM code. The reactions of interest are triggered using the ENDF/B-VII.0 nuclear data for the neutronmore » interactions on carbon. The model is implemented in the TALLYX subroutine of the MCNP5 and MCNPX codes. Measurements with diamond detectors in a {approx}14 MeV neutron field have been performed at the FNG (Rome, Italy) and IRMM (Geel, Belgium) facilities. The comparison of the experimental data with the simulations validates the proposed model.« less

The NATA code; theory and analysis. Volume 2: User's manual

NASA Technical Reports Server (NTRS)

Bade, W. L.; Yos, J. M.

1975-01-01

The NATA code is a computer program for calculating quasi-one-dimensional gas flow in axisymmetric nozzles and rectangular channels, primarily to describe conditions in electric archeated wind tunnels. The program provides solutions based on frozen chemistry, chemical equilibrium, and nonequilibrium flow with finite reaction rates. The shear and heat flux on the nozzle wall are calculated and boundary layer displacement effects on the inviscid flow are taken into account. The program contains compiled-in thermochemical, chemical kinetic and transport cross section data for high-temperature air, CO2-N2-Ar mixtures, helium, and argon. It calculates stagnation conditions on axisymmetric or two-dimensional models and conditions on the flat surface of a blunt wedge. Included in the report are: definitions of the inputs and outputs; precoded data on gas models, reactions, thermodynamic and transport properties of species, and nozzle geometries; explanations of diagnostic outputs and code abort conditions; test problems; and a user's manual for an auxiliary program (NOZFIT) used to set up analytical curvefits to nozzle profiles.

Monitoring, Modeling, and Diagnosis of Alkali-Silica Reaction in Small Concrete Samples

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agarwal, Vivek; Cai, Guowei; Gribok, Andrei V.

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 presentedmore » 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.« less

Rates for neutron-capture reactions on tungsten isotopes in iron meteorites. [Abstract only

NASA Technical Reports Server (NTRS)

Masarik, J.; Reedy, R. C.

1994-01-01

High-precision W isotopic analyses by Harper and Jacobsen indicate the W-182/W-183 ratio in the Toluca iron meteorite is shifted by -(3.0 +/- 0.9) x 10(exp -4) relative to a terrestrial standard. Possible causes of this shift are neutron-capture reactions on W during Toluca's approximately 600-Ma exposure to cosmic ray particles or radiogenic growth of W-182 from 9-Ma Hf-182 in the silicate portion of the Earth after removal of W to the Earth's core. Calculations for the rates of neutron-capture reactions on W isotopes were done to study the first possibility. The LAHET Code System (LCS) which consists of the Los Alamos High Energy Transport (LAHET) code and the Monte Carlo N-Particle(MCNP) transport code was used to numerically simulate the irradiation of the Toluca iron meteorite by galactic-cosmic-ray (GCR) particles and to calculate the rates of W(n, gamma) reactions. Toluca was modeled as a 3.9-m-radius sphere with the composition of a typical IA iron meteorite. The incident GCR protons and their interactions were modeled with LAHET, which also handled the interactions of neutrons with energies above 20 MeV. The rates for the capture of neutrons by W-182, W-183, and W-186 were calculated using the detailed library of (n, gamma) cross sections in MCNP. For this study of the possible effect of W(n, gamma) reactions on W isotope systematics, we consider the peak rates. The calculated maximum change in the normalized W-182/W-183 ratio due to neutron-capture reactions cannot account for more than 25% of the mass 182 deficit observed in Toluca W.

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

NASA Astrophysics Data System (ADS)

Gao, Connie W.; Allen, Joshua W.; Green, William H.; West, Richard H.

2016-06-01

Reaction Mechanism Generator (RMG) constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react. Species thermochemistry is estimated through Benson group additivity and reaction rate coefficients are estimated using a database of known rate rules and reaction templates. At its core, RMG relies on two fundamental data structures: graphs and trees. Graphs are used to represent chemical structures, and trees are used to represent thermodynamic and kinetic data. Models are generated using a rate-based algorithm which excludes species from the model based on reaction fluxes. RMG can generate reaction mechanisms for species involving carbon, hydrogen, oxygen, sulfur, and nitrogen. It also has capabilities for estimating transport and solvation properties, and it automatically computes pressure-dependent rate coefficients and identifies chemically-activated reaction paths. RMG is an object-oriented program written in Python, which provides a stable, robust programming architecture for developing an extensible and modular code base with a large suite of unit tests. Computationally intensive functions are cythonized for speed improvements.

Simulations of an accelerator-based shielding experiment using the particle and heavy-ion transport code system PHITS.

PubMed

Sato, T; Sihver, L; Iwase, H; Nakashima, H; Niita, K

2005-01-01

In order to estimate the biological effects of HZE particles, an accurate knowledge of the physics of interaction of HZE particles is necessary. Since the heavy ion transport problem is a complex one, there is a need for both experimental and theoretical studies to develop accurate transport models. RIST and JAERI (Japan), GSI (Germany) and Chalmers (Sweden) are therefore currently developing and bench marking the General-Purpose Particle and Heavy-Ion Transport code System (PHITS), which is based on the NMTC and MCNP for nucleon/meson and neutron transport respectively, and the JAM hadron cascade model. PHITS uses JAERI Quantum Molecular Dynamics (JQMD) and the Generalized Evaporation Model (GEM) for calculations of fission and evaporation processes, a model developed at NASA Langley for calculation of total reaction cross sections, and the SPAR model for stopping power calculations. The future development of PHITS includes better parameterization in the JQMD model used for the nucleus-nucleus reactions, and improvement of the models used for calculating total reaction cross sections, and addition of routines for calculating elastic scattering of heavy ions, and inclusion of radioactivity and burn up processes. As a part of an extensive bench marking of PHITS, we have compared energy spectra of secondary neutrons created by reactions of HZE particles with different targets, with thicknesses ranging from <1 to 200 cm. We have also compared simulated and measured spatial, fluence and depth-dose distributions from different high energy heavy ion reactions. In this paper, we report simulations of an accelerator-based shielding experiment, in which a beam of 1 GeV/n Fe-ions has passed through thin slabs of polyethylene, Al, and Pb at an acceptance angle up to 4 degrees. c2005 Published by Elsevier Ltd on behalf of COSPAR.

Transport of Light Ions in Matter

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Cucinotta, F. A.; Tai, H.; Shinn, J. L.; Chun, S. Y.; Tripathi, R. K.; Sihver, L.

1998-01-01

A recent set of light ion experiments are analyzed using the Green's function method of solving the Boltzmann equation for ions of high charge and energy (the GRNTRN transport code) and the NUCFRG2 fragmentation database generator code. Although the NUCFRG2 code reasonably represents the fragmentation of heavy ions, the effects of light ion fragmentation requires a more detailed nuclear model including shell structure and short range correlations appearing as tightly bound clusters in the light ion nucleus. The most recent NTJCFRG2 code is augmented with a quasielastic alpha knockout model and semiempirical adjustments (up to 30 percent in charge removal) in the fragmentation process allowing reasonable agreement with the experiments to be obtained. A final resolution of the appropriate cross sections must await the full development of a coupled channel reaction model in which shell structure and clustering can be accurately evaluated.

Reactive Fluid Flow and Applications to Diagenesis, Mineral Deposits, and Crustal Rocks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rye, Danny M.; Bolton, Edward W.

2002-11-04

The objective is to initiate new: modeling of coupled fluid flow and chemical reactions of geologic environments; experimental and theoretical studies of water-rock reactions; collection and interpretation of stable isotopic and geochemical field data at many spatial scales of systems involving fluid flow and reaction in environments ranging from soils to metamorphic rocks. Theoretical modeling of coupled fluid flow and chemical reactions, involving kinetics, has been employed to understand the differences between equilibrium, steady-state, and non-steady-state behavior of the chemical evolution of open fluid-rock systems. The numerical codes developed in this project treat multi-component, finite-rate reactions combined with advective andmore » dispersive transport in multi-dimensions. The codes incorporate heat, mass, and isotopic transfer in both porous and fractured media. Experimental work has obtained the kinetic rate laws of pertinent silicate-water reactions and the rates of Sr release during chemical weathering. Ab-initio quantum mechanical techniques have been applied to obtain the kinetics and mechanisms of silicate surface reactions and isotopic exchange between water and dissolved species. Geochemical field-based studies were carried out on the Wepawaug metamorphic schist, on the Irish base-metal sediment-hosted ore system, in the Dalradian metamorphic complex in Scotland, and on weathering in the Columbia River flood basalts. The geochemical and isotopic field data, and the experimental and theoretical rate data, were used as constraints on the numerical models and to determine the length and time scales relevant to each of the field areas.« less

Step-by-Step Simulation of Radiation Chemistry Using Green Functions for Diffusion-Influenced Reactions

NASA Technical Reports Server (NTRS)

Plante, Ianik; Cucinotta, Francis A.

2011-01-01

Radiolytic species are formed approximately 1 ps after the passage of ionizing radiation through matter. After their formation, they diffuse and chemically react with other radiolytic species and neighboring biological molecules, leading to various oxidative damage. Therefore, the simulation of radiation chemistry is of considerable importance to understand how radiolytic species damage biological molecules [1]. The step-by-step simulation of chemical reactions is difficult, because the radiolytic species are distributed non-homogeneously in the medium. Consequently, computational approaches based on Green functions for diffusion-influenced reactions should be used [2]. Recently, Green functions for more complex type of reactions have been published [3-4]. We have developed exact random variate generators of these Green functions [5], which will allow us to use them in radiation chemistry codes. Moreover, simulating chemistry using the Green functions is which is computationally very demanding, because the probabilities of reactions between each pair of particles should be evaluated at each timestep [2]. This kind of problem is well adapted for General Purpose Graphic Processing Units (GPGPU), which can handle a large number of similar calculations simultaneously. These new developments will allow us to include more complex reactions in chemistry codes, and to improve the calculation time. This code should be of importance to link radiation track structure simulations and DNA damage models.

Influence of nuclear de-excitation on observables relevant for space exploration

NASA Astrophysics Data System (ADS)

Mancusi, Davide; Boudard, Alain; Cugnon, Joseph; David, Jean-Christophe; Leray, Sylvie

The composition of the space radiation environment inside spacecrafts is modified by the inter-action with shielding material, with equipment and even with the astronauts' bodies. Accurate quantitative estimates of the effects of nuclear reactions are necessary, for example, for dose estimation and prediction of single-event upset rates. To this end, it is necessary to construct predictive models for nuclear reactions, which usually consist of an intranuclear-cascade or quantum-molecular-dynamics stage, followed by a nuclear de-excitation stage. While it is generally acknowledged that it is necessary to accurately simulate the first reaction stage, transport-code users often neglect or underestimate the importance of the choice of the de-excitation code. The purpose of this work is to prove that the de-excitation model is in fact a non-negligible source of uncertainty for the prediction of several observables of crucial importance for space applications. For some particular observables, such as fragmentation cross sections, the systematic uncertainty due to the de-excitation model actually dominates the theoretical error. Our point will be illustrated by making use of calculations performed with several intranuclear-cascade/de-excitation models, such as the Li`ge Intranuclear Cascade model (INCL) and Isabel (for the cascade part) and ABLA, GEMINI++ and SMM (on the de-excitation side). We will also rely on the results of the recent IAEA intercomparison of spallation models, which can be used as informative groundwork for the evaluation of the global uncertainties involved in nucleon-nucleus reactions.

Simulation of Aerosols and Chemistry with a Unified Global Model

NASA Technical Reports Server (NTRS)

Chin, Mian

2004-01-01

This project is to continue the development of the global simulation capabilities of tropospheric and stratospheric chemistry and aerosols in a unified global model. This is a part of our overall investigation of aerosol-chemistry-climate interaction. In the past year, we have enabled the tropospheric chemistry simulations based on the GEOS-CHEM model, and added stratospheric chemical reactions into the GEOS-CHEM such that a globally unified troposphere-stratosphere chemistry and transport can be simulated consistently without any simplifications. The tropospheric chemical mechanism in the GEOS-CHEM includes 80 species and 150 reactions. 24 tracers are transported, including O3, NOx, total nitrogen (NOy), H2O2, CO, and several types of hydrocarbon. The chemical solver used in the GEOS-CHEM model is a highly accurate sparse-matrix vectorized Gear solver (SMVGEAR). The stratospheric chemical mechanism includes an additional approximately 100 reactions and photolysis processes. Because of the large number of total chemical reactions and photolysis processes and very different photochemical regimes involved in the unified simulation, the model demands significant computer resources that are currently not practical. Therefore, several improvements will be taken, such as massive parallelization, code optimization, or selecting a faster solver. We have also continued aerosol simulation (including sulfate, dust, black carbon, organic carbon, and sea-salt) in the global model to cover most of year 2002. These results have been made available to many groups worldwide and accessible from the website http://code916.gsfc.nasa.gov/People/Chin/aot.html.

Incorporation of the statistical multi-fragmentation model in PHITS and its application for simulation of fragmentation by heavy ions and protons

NASA Astrophysics Data System (ADS)

Ogawa, Tatsuhiko; Sato, Tatsuhiko; Hashimoto, Shintaro; Niita, Koji

2014-06-01

The fragmentation reactions of relativistic-energy nucleus-nucleus and proton-nucleus collisions were simulated using the Statistical Multi-fragmentation Model (SMM) incorporated with the Particle and Heavy Ion Transport code System (PHITS). The comparisons of calculated cross-sections with literature data showed that PHITS-SMM predicts the fragmentation cross-sections of heavy nuclei up to two orders of magnitude more accurately than PHITS for heavy-ion-induced reactions. For proton-induced reactions, noticeable improvements are observed for interactions of the heavy target with protons at an energy greater than 1 GeV. Therefore, consideration for multi-fragmentation reactions is necessary for the accurate simulation of energetic fragmentation reactions of heavy nuclei.

Relativistic three-dimensional Lippmann-Schwinger cross sections for space radiation applications

NASA Astrophysics Data System (ADS)

Werneth, C. M.; Xu, X.; Norman, R. B.; Maung, K. M.

2017-12-01

Radiation transport codes require accurate nuclear cross sections to compute particle fluences inside shielding materials. The Tripathi semi-empirical reaction cross section, which includes over 60 parameters tuned to nucleon-nucleus (NA) and nucleus-nucleus (AA) data, has been used in many of the world's best-known transport codes. Although this parameterization fits well to reaction cross section data, the predictive capability of any parameterization is questionable when it is used beyond the range of the data to which it was tuned. Using uncertainty analysis, it is shown that a relativistic three-dimensional Lippmann-Schwinger (LS3D) equation model based on Multiple Scattering Theory (MST) that uses 5 parameterizations-3 fundamental parameterizations to nucleon-nucleon (NN) data and 2 nuclear charge density parameterizations-predicts NA and AA reaction cross sections as well as the Tripathi cross section parameterization for reactions in which the kinetic energy of the projectile in the laboratory frame (TLab) is greater than 220 MeV/n. The relativistic LS3D model has the additional advantage of being able to predict highly accurate total and elastic cross sections. Consequently, it is recommended that the relativistic LS3D model be used for space radiation applications in which TLab > 220MeV /n .

Iron Catalyst Chemistry in High Pressure Carbon Monoxide Nanotube Reactor

NASA Technical Reports Server (NTRS)

Scott, Carl D.; Povitsky, Alexander; Dateo, Christopher; Gokcen, Tahir; Smalley, Richard E.

2001-01-01

The high-pressure carbon monoxide (HiPco) technique for producing single wall carbon nanotubes (SWNT) is analyzed using a chemical reaction model coupled with properties calculated along streamlines. Streamline properties for mixing jets are calculated by the FLUENT code using the k-e turbulent model for pure carbon monixide. The HiPco process introduces cold iron pentacarbonyl diluted in CO, or alternatively nitrogen, at high pressure, ca. 30 atmospheres into a conical mixing zone. Hot CO is also introduced via three jets at angles with respect to the axis of the reactor. Hot CO decomposes the Fe(CO)5 to release atomic Fe. Cluster reaction rates are from Krestinin, et aI., based on shock tube measurements. Another model is from classical cluster theory given by Girshick's team. The calculations are performed on streamlines that assume that a cold mixture of Fe(CO)5 in CO is introduced along the reactor axis. Then iron forms clusters that catalyze the formation of SWNTs from the Boudouard reaction on Fe-containing clusters by reaction with CO. To simulate the chemical process along streamlines that were calculated by the fluid dynamics code FLUENT, a time history of temperature and dilution are determined along streamlines. Alternative catalyst injection schemes are also evaluated.

MCNP6 Simulation of Light and Medium Nuclei Fragmentation at Intermediate Energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mashnik, Stepan Georgievich; Kerby, Leslie Marie

2015-05-22

MCNP6, the latest and most advanced LANL Monte Carlo transport code, representing a merger of MCNP5 and MCNPX, is actually much more than the sum of those two computer codes; MCNP6 is available to the public via RSICC at Oak Ridge, TN, USA. In the present work, MCNP6 was validated and verified (V&V) against different experimental data on intermediate-energy fragmentation reactions, and results by several other codes, using mainly the latest modifications of the Cascade-Exciton Model (CEM) and of the Los Alamos version of the Quark-Gluon String Model (LAQGSM) event generators CEM03.03 and LAQGSM03.03. It was found that MCNP6 usingmore » CEM03.03 and LAQGSM03.03 describes well fragmentation reactions induced on light and medium target nuclei by protons and light nuclei of energies around 1 GeV/nucleon and below, and can serve as a reliable simulation tool for different applications, like cosmic-ray-induced single event upsets (SEU’s), radiation protection, and cancer therapy with proton and ion beams, to name just a few. Future improvements of the predicting capabilities of MCNP6 for such reactions are possible, and are discussed in this work.« less

Excitation function of alpha-particle-induced reactions on natNi from threshold to 44 MeV

NASA Astrophysics Data System (ADS)

Uddin, M. S.; Kim, K. S.; Nadeem, M.; Sudár, S.; Kim, G. N.

2017-05-01

Excitation functions of the natNi(α,x)62,63,65Zn, natNi(α,x)56,57Ni and natNi(α,x)56,57,58m+gCo reactions were measured from the respective thresholds to 44MeV using the stacked-foil activation technique. The tests for the beam characterization are described. The radioactivity was measured using HPGe γ-ray detectors. Theoretical calculations on α-particles-induced reactions on natNi were performed using the nuclear model code TALYS-1.8. A few results are new, the others strengthen the database. Our experimental data were compared with results of nuclear model calculations and described the reaction mechanism.

Recovery Act: An Integrated Experimental and Numerical Study: Developing a Reaction Transport Model that Couples Chemical Reactions of Mineral Dissolution/Precipitation with Spatial and Temporal Flow Variations.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saar, Martin O.; Seyfried, Jr., William E.; Longmire, Ellen K.

2016-06-24

A total of 12 publications and 23 abstracts were produced as a result of this study. In particular, the compilation of a thermodynamic database utilizing consistent, current thermodynamic data is a major step toward accurately modeling multi-phase fluid interactions with solids. Existing databases designed for aqueous fluids did not mesh well with existing solid phase databases. Addition of a second liquid phase (CO2) magnifies the inconsistencies between aqueous and solid thermodynamic databases. Overall, the combination of high temperature and pressure lab studies (task 1), using a purpose built apparatus, and solid characterization (task 2), using XRCT and more developed technologies,more » allowed observation of dissolution and precipitation processes under CO2 reservoir conditions. These observations were combined with results from PIV experiments on multi-phase fluids (task 3) in typical flow path geometries. The results of the tasks 1, 2, and 3 were compiled and integrated into numerical models utilizing Lattice-Boltzmann simulations (task 4) to realistically model the physical processes and were ultimately folded into TOUGH2 code for reservoir scale modeling (task 5). Compilation of the thermodynamic database assisted comparisons to PIV experiments (Task 3) and greatly improved Lattice Boltzmann (Task 4) and TOUGH2 simulations (Task 5). PIV (Task 3) and experimental apparatus (Task 1) have identified problem areas in TOUGHREACT code. Additional lab experiments and coding work has been integrated into an improved numerical modeling code.« less

Experimental studies related to the origin of the genetic code and the process of protein synthesis - A review

NASA Technical Reports Server (NTRS)

Lacey, J. C., Jr.; Mullins, D. W., Jr.

1983-01-01

A survey is presented of the literature on the experimental evidence for the genetic code assignments and the chemical reactions involved in the process of protein synthesis. In view of the enormous number of theoretical models that have been advanced to explain the origin of the genetic code, attention is confined to experimental studies. Since genetic coding has significance only within the context of protein synthesis, it is believed that the problem of the origin of the code must be dealt with in terms of the origin of the process of protein synthesis. It is contended that the answers must lie in the nature of the molecules, amino acids and nucleotides, the affinities they might have for one another, and the effect that those affinities must have on the chemical reactions that are related to primitive protein synthesis. The survey establishes that for the bulk of amino acids, there is a direct and significant correlation between the hydrophobicity rank of the amino acids and the hydrophobicity rank of their anticodonic dinucleotides.

Recent MELCOR and VICTORIA Fission Product Research at the NRC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bixler, N.E.; Cole, R.K.; Gauntt, R.O.

1999-01-21

The MELCOR and VICTORIA severe accident analysis codes, which were developed at Sandia National Laboratories for the U. S. Nuclear Regulatory Commission, are designed to estimate fission product releases during nuclear reactor accidents in light water reactors. MELCOR is an integrated plant-assessment code that models the key phenomena in adequate detail for risk-assessment purposes. VICTORIA is a more specialized fission- product code that provides detailed modeling of chemical reactions and aerosol processes under the high-temperature conditions encountered in the reactor coolant system during a severe reactor accident. This paper focuses on recent enhancements and assessments of the two codes inmore » the area of fission product chemistry modeling. Recently, a model for iodine chemistry in aqueous pools in the containment building was incorporated into the MELCOR code. The model calculates dissolution of iodine into the pool and releases of organic and inorganic iodine vapors from the pool into the containment atmosphere. The main purpose of this model is to evaluate the effect of long-term revolatilization of dissolved iodine. Inputs to the model include dose rate in the pool, the amount of chloride-containing polymer, such as Hypalon, and the amount of buffering agents in the containment. Model predictions are compared against the Radioiodine Test Facility (RTF) experiments conduced by Atomic Energy of Canada Limited (AECL), specifically International Standard Problem 41. Improvements to VICTORIA's chemical reactions models were implemented as a result of recommendations from a peer review of VICTORIA that was completed last year. Specifically, an option is now included to model aerosols and deposited fission products as three condensed phases in addition to the original option of a single condensed phase. The three-condensed-phase model results in somewhat higher predicted fission product volatilities than does the single-condensed-phase model. Modeling of U02 thermochemistry was also improved, and results in better prediction of vaporization of uranium from fuel, which can react with released fission products to affect their volatility. This model also improves the prediction of fission product release rates from fuel. Finally, recent comparisons of MELCOR and VICTORIA with International Standard Problem 40 (STORM) data are presented. These comparisons focus on predicted therrnophoretic deposition, which is the dominant deposition mechanism. Sensitivity studies were performed with the codes to examine experimental and modeling uncertainties.« less

Reacting Chemistry Based Burn Model for Explosive Hydrocodes

NASA Astrophysics Data System (ADS)

Schwaab, Matthew; Greendyke, Robert; Steward, Bryan

2017-06-01

Currently, in hydrocodes designed to simulate explosive material undergoing shock-induced ignition, the state of the art is to use one of numerous reaction burn rate models. These burn models are designed to estimate the bulk chemical reaction rate. Unfortunately, these models are largely based on empirical data and must be recalibrated for every new material being simulated. We propose that the use of an equilibrium Arrhenius rate reacting chemistry model in place of these empirically derived burn models will improve the accuracy for these computational codes. Such models have been successfully used in codes simulating the flow physics around hypersonic vehicles. A reacting chemistry model of this form was developed for the cyclic nitramine RDX by the Naval Research Laboratory (NRL). Initial implementation of this chemistry based burn model has been conducted on the Air Force Research Laboratory's MPEXS multi-phase continuum hydrocode. In its present form, the burn rate is based on the destruction rate of RDX from NRL's chemistry model. Early results using the chemistry based burn model show promise in capturing deflagration to detonation features more accurately in continuum hydrocodes than previously achieved using empirically derived burn models.

Benchmarking a Visual-Basic based multi-component one-dimensional reactive transport modeling tool

NASA Astrophysics Data System (ADS)

Torlapati, Jagadish; Prabhakar Clement, T.

2013-01-01

We present the details of a comprehensive numerical modeling tool, RT1D, which can be used for simulating biochemical and geochemical reactive transport problems. The code can be run within the standard Microsoft EXCEL Visual Basic platform, and it does not require any additional software tools. The code can be easily adapted by others for simulating different types of laboratory-scale reactive transport experiments. We illustrate the capabilities of the tool by solving five benchmark problems with varying levels of reaction complexity. These literature-derived benchmarks are used to highlight the versatility of the code for solving a variety of practical reactive transport problems. The benchmarks are described in detail to provide a comprehensive database, which can be used by model developers to test other numerical codes. The VBA code presented in the study is a practical tool that can be used by laboratory researchers for analyzing both batch and column datasets within an EXCEL platform.

Translational resistivity/conductivity of coding sequences during exponential growth of Escherichia coli.

PubMed

Takai, Kazuyuki

2017-01-21

Codon adaptation index (CAI) has been widely used for prediction of expression of recombinant genes in Escherichia coli and other organisms. However, CAI has no mechanistic basis that rationalizes its application to estimation of translational efficiency. Here, I propose a model based on which we could consider how codon usage is related to the level of expression during exponential growth of bacteria. In this model, translation of a gene is considered as an analog of electric current, and an analog of electric resistance corresponding to each gene is considered. "Translational resistance" is dependent on the steady-state concentration and the sequence of the mRNA species, and "translational resistivity" is dependent only on the mRNA sequence. The latter is the sum of two parts: one is the resistivity for the elongation reaction (coding sequence resistivity), and the other comes from all of the other steps of the decoding reaction. This electric circuit model clearly shows that some conditions should be met for codon composition of a coding sequence to correlate well with its expression level. On the other hand, I calculated relative frequency of each of the 61 sense codon triplets translated during exponential growth of E. coli from a proteomic dataset covering over 2600 proteins. A tentative method for estimating relative coding sequence resistivity based on the data is presented. Copyright © 2016. Published by Elsevier Ltd.

Data Needs and Modeling of the Upper Atmosphere

NASA Astrophysics Data System (ADS)

Brunger, M. J.; Campbell, L.

2007-04-01

We present results from our enhanced statistical equilibrium and time-step codes for atmospheric modeling. In particular we use these results to illustrate the role of electron-driven processes in atmospheric phenomena and the sensitivity of the model results to data inputs such as integral cross sections, dissociative recombination rates and chemical reaction rates.

Modeling Low-temperature Geochemical Processes

NASA Astrophysics Data System (ADS)

Nordstrom, D. K.

2003-12-01

Geochemical modeling has become a popular and useful tool for a wide number of applications from research on the fundamental processes of water-rock interactions to regulatory requirements and decisions regarding permits for industrial and hazardous wastes. In low-temperature environments, generally thought of as those in the temperature range of 0-100 °C and close to atmospheric pressure (1 atm=1.01325 bar=101,325 Pa), complex hydrobiogeochemical reactions participate in an array of interconnected processes that affect us, and that, in turn, we affect. Understanding these complex processes often requires tools that are sufficiently sophisticated to portray multicomponent, multiphase chemical reactions yet transparent enough to reveal the main driving forces. Geochemical models are such tools. The major processes that they are required to model include mineral dissolution and precipitation; aqueous inorganic speciation and complexation; solute adsorption and desorption; ion exchange; oxidation-reduction; or redox; transformations; gas uptake or production; organic matter speciation and complexation; evaporation; dilution; water mixing; reaction during fluid flow; reaction involving biotic interactions; and photoreaction. These processes occur in rain, snow, fog, dry atmosphere, soils, bedrock weathering, streams, rivers, lakes, groundwaters, estuaries, brines, and diagenetic environments. Geochemical modeling attempts to understand the redistribution of elements and compounds, through anthropogenic and natural means, for a large range of scale from nanometer to global. "Aqueous geochemistry" and "environmental geochemistry" are often used interchangeably with "low-temperature geochemistry" to emphasize hydrologic or environmental objectives.Recognition of the strategy or philosophy behind the use of geochemical modeling is not often discussed or explicitly described. Plummer (1984, 1992) and Parkhurst and Plummer (1993) compare and contrast two approaches for modeling groundwater chemistry: (i) "forward modeling," which predicts water compositions from hypothesized reactions and user assumptions and (ii) "inverse modeling," which uses water, mineral, and isotopic compositions to constrain hypothesized reactions. These approaches simply reflect the amount of information one has to work with. With minimal information on a site, a modeler is forced to rely on forward modeling. Optimal information would include detailed mineralogy on drill cores or well cuttings combined with detailed water analyses at varying depths and sufficient spatial distribution to follow geochemical reactions and mixing of waters along defined flow paths. With optimal information, a modeler will depend on inverse modeling.This chapter outlines the main concepts and key developments in the field of geochemical modeling for low-temperature environments and illustrates their use with examples. It proceeds with a short discussion of what modeling is, continues with concepts and definitions commonly used, and follows with a short history of geochemical models, a discussion of databases, the codes that embody models, and recent examples of how these codes have been used in water-rock interactions. An important new stage of development seems to have been reached in this field with questions of reliability and validity of models. Future work will be obligated to document ranges of certainty and sources of uncertainty, sensitivity of models and codes to parameter errors and assumptions, propagation of errors, and delineation of the range of applicability.

Data Parallel Line Relaxation (DPLR) Code User Manual: Acadia - Version 4.01.1

NASA Technical Reports Server (NTRS)

Wright, Michael J.; White, Todd; Mangini, Nancy

2009-01-01

Data-Parallel Line Relaxation (DPLR) code is a computational fluid dynamic (CFD) solver that was developed at NASA Ames Research Center to help mission support teams generate high-value predictive solutions for hypersonic flow field problems. The DPLR Code Package is an MPI-based, parallel, full three-dimensional Navier-Stokes CFD solver with generalized models for finite-rate reaction kinetics, thermal and chemical non-equilibrium, accurate high-temperature transport coefficients, and ionized flow physics incorporated into the code. DPLR also includes a large selection of generalized realistic surface boundary conditions and links to enable loose coupling with external thermal protection system (TPS) material response and shock layer radiation codes.

Neutron Capture Gamma-Ray Libraries for Nuclear Applications

NASA Astrophysics Data System (ADS)

Sleaford, B. W.; Firestone, R. B.; Summers, N.; Escher, J.; Hurst, A.; Krticka, M.; Basunia, S.; Molnar, G.; Belgya, T.; Revay, Z.; Choi, H. D.

2011-06-01

The neutron capture reaction is useful in identifying and analyzing the gamma-ray spectrum from an unknown assembly as it gives unambiguous information on its composition. This can be done passively or actively where an external neutron source is used to probe an unknown assembly. There are known capture gamma-ray data gaps in the ENDF libraries used by transport codes for various nuclear applications. The Evaluated Gamma-ray Activation file (EGAF) is a new thermal neutron capture database of discrete line spectra and cross sections for over 260 isotopes that was developed as part of an IAEA Coordinated Research Project. EGAF is being used to improve the capture gamma production in ENDF libraries. For medium to heavy nuclei the quasi continuum contribution to the gamma cascades is not experimentally resolved. The continuum contains up to 90% of all the decay energy and is modeled here with the statistical nuclear structure code DICEBOX. This code also provides a consistency check of the level scheme nuclear structure evaluation. The calculated continuum is of sufficient accuracy to include in the ENDF libraries. This analysis also determines new total thermal capture cross sections and provides an improved RIPL database. For higher energy neutron capture there is less experimental data available making benchmarking of the modeling codes more difficult. We are investigating the capture spectra from higher energy neutrons experimentally using surrogate reactions and modeling this with Hauser-Feshbach codes. This can then be used to benchmark CASINO, a version of DICEBOX modified for neutron capture at higher energy. This can be used to simulate spectra from neutron capture at incident neutron energies up to 20 MeV to improve the gamma-ray spectrum in neutron data libraries used for transport modeling of unknown assemblies.

Synthetic neutron camera and spectrometer in JET based on AFSI-ASCOT simulations

NASA Astrophysics Data System (ADS)

Sirén, P.; Varje, J.; Weisen, H.; Koskela, T.; contributors, JET

2017-09-01

The ASCOT Fusion Source Integrator (AFSI) has been used to calculate neutron production rates and spectra corresponding to the JET 19-channel neutron camera (KN3) and the time-of-flight spectrometer (TOFOR) as ideal diagnostics, without detector-related effects. AFSI calculates fusion product distributions in 4D, based on Monte Carlo integration from arbitrary reactant distribution functions. The distribution functions were calculated by the ASCOT Monte Carlo particle orbit following code for thermal, NBI and ICRH particle reactions. Fusion cross-sections were defined based on the Bosch-Hale model and both DD and DT reactions have been included. Neutrons generated by AFSI-ASCOT simulations have already been applied as a neutron source of the Serpent neutron transport code in ITER studies. Additionally, AFSI has been selected to be a main tool as the fusion product generator in the complete analysis calculation chain: ASCOT - AFSI - SERPENT (neutron and gamma transport Monte Carlo code) - APROS (system and power plant modelling code), which encompasses the plasma as an energy source, heat deposition in plant structures as well as cooling and balance-of-plant in DEMO applications and other reactor relevant analyses. This conference paper presents the first results and validation of the AFSI DD fusion model for different auxiliary heating scenarios (NBI, ICRH) with very different fast particle distribution functions. Both calculated quantities (production rates and spectra) have been compared with experimental data from KN3 and synthetic spectrometer data from ControlRoom code. No unexplained differences have been observed. In future work, AFSI will be extended for synthetic gamma diagnostics and additionally, AFSI will be used as part of the neutron transport calculation chain to model real diagnostics instead of ideal synthetic diagnostics for quantitative benchmarking.

A mesoscopic reaction rate model for shock initiation of multi-component PBX explosives.

PubMed

Liu, Y R; Duan, Z P; Zhang, Z Y; Ou, Z C; Huang, F L

2016-11-05

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. Copyright © 2016 Elsevier B.V. All rights reserved.

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

DOE PAGES

Gao, Connie W.; Allen, Joshua W.; Green, William H.; ...

2016-02-24

Reaction Mechanism Generator (RMG) constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react. Species thermochemistry is estimated through Benson group additivity and reaction rate coefficients are estimated using a database of known rate rules and reaction templates. At its core, RMG relies on two fundamental data structures: graphs and trees. Graphs are used to represent chemical structures, and trees are used to represent thermodynamic and kinetic data. Models are generated using a rate-based algorithm which excludes species from the model based on reaction fluxes. RMG can generate reaction mechanisms for species involvingmore » carbon, hydrogen, oxygen, sulfur, and nitrogen. It also has capabilities for estimating transport and solvation properties, and it automatically computes pressure-dependent rate coefficients and identifies chemically-activated reaction paths. RMG is an object-oriented program written in Python, which provides a stable, robust programming architecture for developing an extensible and modular code base with a large suite of unit tests. Computationally intensive functions are cythonized for speed improvements.« less

Reactive Flow Modeling of Liquid Explosives via ALE3D/Cheetah Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuo, I W; Bastea, S; Fried, L E

2010-03-10

We carried out reactive flow simulations of liquid explosives such as nitromethane using the hydrodynamic code ALE3D coupled with equations of state and reaction kinetics modeled by the thermochemical code Cheetah. The simulation set-up was chosen to mimic cylinder experiments. For pure unconfined nitromethane we find that the failure diameter and detonation velocity dependence on charge diameter are in agreement with available experimental results. Such simulations are likely to be useful for determining detonability and failure behavior for a wide range of experimental conditions and explosive compounds.

Recent advances in hypersonic technology

NASA Technical Reports Server (NTRS)

Dwoyer, Douglas L.

1990-01-01

This paper will focus on recent advances in hypersonic aerodynamic prediction techniques. Current capabilities of existing numerical methods for predicting high Mach number flows will be discussed and shortcomings will be identified. Physical models available for inclusion into modern codes for predicting the effects of transition and turbulence will also be outlined and their limitations identified. Chemical reaction models appropriate to high-speed flows will be addressed, and the impact of their inclusion in computational fluid dynamics codes will be discussed. Finally, the problem of validating predictive techniques for high Mach number flows will be addressed.

Reactive transport modeling in fractured rock: A state-of-the-science review

NASA Astrophysics Data System (ADS)

MacQuarrie, Kerry T. B.; Mayer, K. Ulrich

2005-10-01

The field of reactive transport modeling has expanded significantly in the past two decades and has assisted in resolving many issues in Earth Sciences. Numerical models allow for detailed examination of coupled transport and reactions, or more general investigation of controlling processes over geologic time scales. Reactive transport models serve to provide guidance in field data collection and, in particular, enable researchers to link modeling and hydrogeochemical studies. In this state-of-science review, the key objectives were to examine the applicability of reactive transport codes for exploring issues of redox stability to depths of several hundreds of meters in sparsely fractured crystalline rock, with a focus on the Canadian Shield setting. A conceptual model of oxygen ingress and redox buffering, within a Shield environment at time and space scales relevant to nuclear waste repository performance, is developed through a review of previous research. This conceptual model describes geochemical and biological processes and mechanisms materially important to understanding redox buffering capacity and radionuclide mobility in the far-field. Consistent with this model, reactive transport codes should ideally be capable of simulating the effects of changing recharge water compositions as a result of long-term climate change, and fracture-matrix interactions that may govern water-rock interaction. Other aspects influencing the suitability of reactive transport codes include the treatment of various reaction and transport time scales, the ability to apply equilibrium or kinetic formulations simultaneously, the need to capture feedback between water-rock interactions and porosity-permeability changes, and the representation of fractured crystalline rock environments as discrete fracture or dual continuum media. A review of modern multicomponent reactive transport codes indicates a relatively high-level of maturity. Within the Yucca Mountain nuclear waste disposal program, reactive transport codes of varying complexity have been applied to investigate the migration of radionuclides and the geochemical evolution of host rock around the planned disposal facility. Through appropriate near- and far-field application of dual continuum codes, this example demonstrates how reactive transport models have been applied to assist in constraining historic water infiltration rates, interpreting the sealing of flow paths due to mineral precipitation, and investigating post-closure geochemical monitoring strategies. Natural analogue modeling studies, although few in number, are also of key importance as they allow the comparison of model results with hydrogeochemical and paleohydrogeological data over geologic time scales.

Fission time scale from pre-scission neutron and α multiplicities in the 16O + 194Pt reaction

NASA Astrophysics Data System (ADS)

Kapoor, K.; Verma, S.; Sharma, P.; Mahajan, R.; Kaur, N.; Kaur, G.; Behera, B. R.; Singh, K. P.; Kumar, A.; Singh, H.; Dubey, R.; Saneesh, N.; Jhingan, A.; Sugathan, P.; Mohanto, G.; Nayak, B. K.; Saxena, A.; Sharma, H. P.; Chamoli, S. K.; Mukul, I.; Singh, V.

2017-11-01

Pre- and post-scission α -particle multiplicities have been measured for the reaction 16O+P194t at 98.4 MeV forming R210n compound nucleus. α particles were measured at various angles in coincidence with the fission fragments. Moving source technique was used to extract the pre- and post-scission contributions to the particle multiplicity. Study of the fission mechanism using the different probes are helpful in understanding the detailed reaction dynamics. The neutron multiplicities for this reaction have been reported earlier. The multiplicities of neutrons and α particles were reproduced using standard statistical model code joanne2 by varying the transient (τt r) and saddle to scission (τs s c) times. This code includes deformation dependent-particle transmission coefficients, binding energies and level densities. Fission time scales of the order of 50-65 ×10-21 s are required to reproduce the neutron and α -particle multiplicities.

Algebraic Turbulence-Chemistry Interaction Model

NASA Technical Reports Server (NTRS)

Norris, Andrew T.

2012-01-01

The results of a series of Perfectly Stirred Reactor (PSR) and Partially Stirred Reactor (PaSR) simulations are compared to each other over a wide range of operating conditions. It is found that the PaSR results can be simulated by a PSR solution with just an adjusted chemical reaction rate. A simple expression has been developed that gives the required change in reaction rate for a PSR solution to simulate the PaSR results. This expression is the basis of a simple turbulence-chemistry interaction model. The interaction model that has been developed is intended for use with simple one-step global reaction mechanisms and for steady-state flow simulations. Due to the simplicity of the model there is very little additional computational cost in adding it to existing CFD codes.

A systematic review of validated methods for identifying transfusion-related ABO incompatibility reactions using administrative and claims data.

PubMed

Carnahan, Ryan M; Kee, Vicki R

2012-01-01

This paper aimed to systematically review algorithms to identify transfusion-related ABO incompatibility reactions in administrative data, with a focus on studies that have examined the validity of the algorithms. A literature search was conducted using PubMed, Iowa Drug Information Service database, and Embase. A Google Scholar search was also conducted because of the difficulty identifying relevant studies. Reviews were conducted by two investigators to identify studies using data sources from the USA or Canada because these data sources were most likely to reflect the coding practices of Mini-Sentinel data sources. One study was found that validated International Classification of Diseases (ICD-9-CM) codes representing transfusion reactions. None of these cases were ABO incompatibility reactions. Several studies consistently used ICD-9-CM code 999.6, which represents ABO incompatibility reactions, and a technical report identified the ICD-10 code for these reactions. One study included the E-code E8760 for mismatched blood in transfusion in the algorithm. Another study reported finding no ABO incompatibility reaction codes in the Healthcare Cost and Utilization Project Nationwide Inpatient Sample database, which contains data of 2.23 million patients who received transfusions, raising questions about the sensitivity of administrative data for identifying such reactions. Two studies reported perfect specificity, with sensitivity ranging from 21% to 83%, for the code identifying allogeneic red blood cell transfusions in hospitalized patients. There is no information to assess the validity of algorithms to identify transfusion-related ABO incompatibility reactions. Further information on the validity of algorithms to identify transfusions would also be useful. Copyright © 2012 John Wiley & Sons, Ltd.

Characterization of plastic deformation and chemical reaction in titanium-polytetrafluoroethylene mixture

NASA Astrophysics Data System (ADS)

Davis, Jeffery Jon

1998-09-01

The subject of this dissertation is the deformation process of a single metal - polymer system (titanium - polytetrafluoroethylene) and how this process leads to initiation of chemical reaction. Several different kinds of experiments were performed to characterize the behavior of this material to shock and impact. These mechanical conditions induce a rapid plastic deformation of the sample. All of the samples tested had an initial porosity which increased the plastic flow condition. It is currently believed that during the deformation process two important conditions occur: removal of the oxide layer from the metal and decomposition of the polymer. These conditions allow for rapid chemical reaction. The research from this dissertation has provided insight into the complex behavior of plastic deformation and chemical reactions in titanium - polytetrafluoroethylene (PTFE, Teflon). A hydrodynamic computational code was used to model the plastic flow for correlation with the results from the experiments. The results from this work are being used to develop an ignition and growth model for metal/polymer systems. Three sets of experiments were used to examine deformation of the 80% Ti and 20% Teflon materials: drop- weight, gas gun, and split-Hopkinson pressure bar. Recovery studies included post shot analysis of the samples using x-ray diffraction. Lagrangian hydrocode DYNA2D modeling of the drop-weight tests was performed for comparison with experiments. One of the reactions know to occur is Ti + C → TiC (s) which results in an exothermic release. However, the believed initial reactions occur between Ti and fluorine which produces TixFy gases. The thermochemical code CHEETAH was used to investigate the detonation products and concentrations possible during Ti - Teflon reaction. CHEETAH shows that the Ti - fluorine reactions are thermodynamically favorable. This research represents the most comprehensive to date study of deformation induced chemical reaction in metal/polymers.

Post Launch Monitoring of food products: what can be learned from pharmacovigilance.

PubMed

van Puijenbroek, E P; Hepburn, P A; Herd, T M; van Grootheest, A C

2007-03-01

Post Launch Monitoring (PLM) is one of the new approaches that are used in assessing the safety of novel foods or ingredients. It shares a close resemblance with procedures applied in the field of medicines, where Post Marketing Surveillance (PMS) has been carried out since the beginning of the 1960s. For this reason, Unilever and the Netherlands Pharmacovigilance Centre Lareb, maintaining the national reporting scheme in the Netherlands for adverse drug reactions, have been working together to optimize the Unilever's Post Launch Monitoring service. As a result of this cooperation a practical model for conducting PLM for food products has been developed. This model is also applicable for consumer products in general. The system allows for coding and assessing reports and the early detection of 'signals' of unintended health reactions. The methodological issues surrounding reporting of possible health reactions and practical issues surrounding coding and assessment of the reports that were encountered in the first period of this partnership are discussed. In addition, similarities and differences concerning PMS and PLM are described.

Two-dimensional Coupled Petrological-tectonic Modelling of Extensional Basins

NASA Astrophysics Data System (ADS)

Kaus, B. J. P.; Podladchikov, Y. Y.; Connolly, J. A. D.

Most numerical codes that simulate the deformation of a lithosphere assume the den- sity of the lithosphere to be either constant or depend only on temperature and pres- sure. It is, however, well known that rocks undergo phase transformations in response to changes in pressure and temperature. Such phase transformations may substantially alter the bulk properties of the rock (i.e., density, thermal conductivity, thermal ex- pansivity and elastic moduli). Several previous studies demonstrated that the density effects due to phase transitions are indeed large enough to have an impact on the litho- sphere dynamics. These studies were however oversimplified in that they accounted for only one or two schematic discontinuous phase transitions. The current study there- fore takes into account all the reactions that occur for a realistic lithospheric composi- tion. Calculation of the phase diagram and bulk physical properties of the stable phase assemblages for the crust and mantle within the continental lithosphere was done ac- counting for mineral solution behaviour using a free energy minimization program for natural rock compositions. The results of these calculations provide maps of the varia- tions in rock properties as a function of pressure and temperature that are easily incor- porated in any dynamic model computations. In this contribution we implemented a density map in the two-dimensional basin code TECMOD2D. We compare the results of the model with metamorphic reactions with a model without reactions and define some effective parameters that allow the use of a simpler model that still mimics most of the density effects of the metamorphic reactions.

NETPATH-WIN: an interactive user version of the mass-balance model, NETPATH

USGS Publications Warehouse

El-Kadi, A. I.; Plummer, Niel; Aggarwal, P.

2011-01-01

NETPATH-WIN is an interactive user version of NETPATH, an inverse geochemical modeling code used to find mass-balance reaction models that are consistent with the observed chemical and isotopic composition of waters from aquatic systems. NETPATH-WIN was constructed to migrate NETPATH applications into the Microsoft WINDOWS® environment. The new version facilitates model utilization by eliminating difficulties in data preparation and results analysis of the DOS version of NETPATH, while preserving all of the capabilities of the original version. Through example applications, the note describes some of the features of NETPATH-WIN as applied to adjustment of radiocarbon data for geochemical reactions in groundwater systems.

Reaction path of energetic materials using THOR code

NASA Astrophysics Data System (ADS)

Durães, L.; Campos, J.; Portugal, A.

1998-07-01

The method of predicting reaction path, using THOR code, allows for isobar and isochor adiabatic combustion and CJ detonation regimes, the calculation of the composition and thermodynamic properties of reaction products of energetic materials. THOR code assumes the thermodynamic equilibria of all possible products, for the minimum Gibbs free energy, using HL EoS. The code allows the possibility of estimating various sets of reaction products, obtained successively by the decomposition of the original reacting compound, as a function of the released energy. Two case studies of thermal decomposition procedure were selected, calculated and discussed—pure Ammonium Nitrate and its based explosive ANFO, and Nitromethane—because their equivalence ratio is respectively lower, near and greater than the stoicheiometry. Predictions of reaction path are in good correlation with experimental values, proving the validity of proposed method.

DEPENDENCE OF X-RAY BURST MODELS ON NUCLEAR REACTION RATES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cyburt, R. H.; Keek, L.; Schatz, H.

2016-10-20

X-ray bursts are thermonuclear flashes on the surface of accreting neutron stars, and reliable burst models are needed to interpret observations in terms of properties of the neutron star and the binary system. We investigate the dependence of X-ray burst models on uncertainties in (p, γ ), ( α , γ ), and ( α , p) nuclear reaction rates using fully self-consistent burst models that account for the feedbacks between changes in nuclear energy generation and changes in astrophysical conditions. A two-step approach first identified sensitive nuclear reaction rates in a single-zone model with ignition conditions chosen to matchmore » calculations with a state-of-the-art 1D multi-zone model based on the Kepler stellar evolution code. All relevant reaction rates on neutron-deficient isotopes up to mass 106 were individually varied by a factor of 100 up and down. Calculations of the 84 changes in reaction rate with the highest impact were then repeated in the 1D multi-zone model. We find a number of uncertain reaction rates that affect predictions of light curves and burst ashes significantly. The results provide insights into the nuclear processes that shape observables from X-ray bursts, and guidance for future nuclear physics work to reduce nuclear uncertainties in X-ray burst models.« less

A combined PHREEQC-2/parallel fracture model for the simulation of laminar/non-laminar flow and contaminant transport with reactions

NASA Astrophysics Data System (ADS)

Masciopinto, Costantino; Volpe, Angela; Palmiotta, Domenico; Cherubini, Claudia

2010-09-01

A combination of a parallel fracture model with the PHREEQC-2 geochemical model was developed to simulate sequential flow and chemical transport with reactions in fractured media where both laminar and turbulent flows occur. The integration of non-laminar flow resistances in one model produced relevant effects on water flow velocities, thus improving model prediction capabilities on contaminant transport. The proposed conceptual model consists of 3D rock-blocks, separated by horizontal bedding plane fractures with variable apertures. Particle tracking solved the transport equations for conservative compounds and provided input for PHREEQC-2. For each cluster of contaminant pathways, PHREEQC-2 determined the concentration for mass-transfer, sorption/desorption, ion exchange, mineral dissolution/precipitation and biodegradation, under kinetically controlled reactive processes of equilibrated chemical species. Field tests have been performed for the code verification. As an example, the combined model has been applied to a contaminated fractured aquifer of southern Italy in order to simulate the phenol transport. The code correctly fitted the field available data and also predicted a possible rapid depletion of phenols as a result of an increased biodegradation rate induced by a simulated artificial injection of nitrates, upgradient to the sources.

Overview and evaluation of different nuclear level density models for the 123I radionuclide production.

PubMed

Nikjou, A; Sadeghi, M

2018-06-01

The 123 I radionuclide (T 1/2 = 13.22 h, β+ = 100%) is one of the most potent gamma emitters for nuclear medicine. In this study, the cyclotron production of this radionuclide via different nuclear reactions namely, the 121 Sb(α,2n), 122 Te(d,n), 123 Te(p,n), 124 Te(p,2n), 124 Xe(p,2n), 127 I(p,5n) and 127 I(d,6n) were investigated. The effect of the various phenomenological nuclear level density models such as Fermi gas model (FGM), Back-shifted Fermi gas model (BSFGM), Generalized superfluid model (GSM) and Enhanced generalized superfluid model (EGSM) moreover, the three microscopic level density models were evaluated for predicting of cross sections and production yield predictions. The SRIM code was used to obtain the target thickness. The 123 I excitation function of reactions were calculated by using of the TALYS-1.8, EMPIRE-3.2 nuclear codes and with data which taken from TENDL-2015 database, and finally the theoretical calculations were compared with reported experimental measurements in which taken from EXFOR database. Copyright © 2018 Elsevier Ltd. All rights reserved.

Reactive flow model development for PBXW-126 using modern nonlinear optimization methods

NASA Astrophysics Data System (ADS)

Murphy, M. J.; Simpson, R. L.; Urtiew, P. A.; Souers, P. C.; Garcia, F.; Garza, R. G.

1996-05-01

The initiation and detonation behavior of PBXW-126 has been characterized and is described. PBXW-126 is a composite explosive consisting of approximately equal amounts of RDX, AP, AL, and NTO with a polyurethane binder. The three term ignition and growth of reaction model parameters (ignition+two growth terms) have been found using nonlinear optimization methods to determine the "best" set of model parameters. The ignition term treats the initiation of up to 0.5% of the RDX. The first growth term in the model treats the RDX growth of reaction up to 20% reacted. The second growth term treats the subsequent growth of reaction of the remaining AP/AL/NTO. The unreacted equation of state (EOS) was determined from the wave profiles of embedded gauge tests while the JWL product EOS was determined from cylinder expansion test results. The nonlinear optimization code, NLQPEB/GLO, was used to determine the "best" set of coefficients for the three term Lee-Tarver ignition and growth of reaction model.

Nonstationary porosity evolution in mixing zone in coastal carbonate aquifer using an alternative modeling approach.

PubMed

Laabidi, Ezzeddine; Bouhlila, Rachida

2015-07-01

In the last few decades, hydrogeochemical problems have benefited from the strong interest in numerical modeling. One of the most recognized hydrogeochemical problems is the dissolution of the calcite in the mixing zone below limestone coastal aquifer. In many works, this problem has been modeled using a coupling algorithm between a density-dependent flow model and a geochemical model. A related difficulty is that, because of the high nonlinearity of the coupled set of equations, high computational effort is needed. During calcite dissolution, an increase in permeability can be identified, which can induce an increase in the penetration of the seawater into the aquifer. The majority of the previous studies used a fully coupled reactive transport model in order to model such problem. Romanov and Dreybrodt (J Hydrol 329:661-673, 2006) have used an alternative approach to quantify the porosity evolution in mixing zone below coastal carbonate aquifer at steady state. This approach is based on the analytic solution presented by Phillips (1991) in his book Flow and Reactions in Permeable Rock, which shows that it is possible to decouple the complex set of equation. This equation is proportional to the square of the salinity gradient, which can be calculated using a density driven flow code and to the reaction rate that can be calculated using a geochemical code. In this work, this equation is used in nonstationary step-by-step regime. At each time step, the quantity of the dissolved calcite is quantified, the change of porosity is calculated, and the permeability is updated. The reaction rate, which is the second derivate of the calcium equilibrium concentration in the equation, is calculated using the PHREEQC code (Parkhurst and Apello 1999). This result is used in GEODENS (Bouhlila 1999; Bouhlila and Laabidi 2008) to calculate change of the porosity after calculating the salinity gradient. For the next time step, the same protocol is used but using the updated porosity and permeability distributions.

Simulations of pattern dynamics for reaction-diffusion systems via SIMULINK

PubMed Central

2014-01-01

Background Investigation of the nonlinear pattern dynamics of a reaction-diffusion system almost always requires numerical solution of the system’s set of defining differential equations. Traditionally, this would be done by selecting an appropriate differential equation solver from a library of such solvers, then writing computer codes (in a programming language such as C or Matlab) to access the selected solver and display the integrated results as a function of space and time. This “code-based” approach is flexible and powerful, but requires a certain level of programming sophistication. A modern alternative is to use a graphical programming interface such as Simulink to construct a data-flow diagram by assembling and linking appropriate code blocks drawn from a library. The result is a visual representation of the inter-relationships between the state variables whose output can be made completely equivalent to the code-based solution. Results As a tutorial introduction, we first demonstrate application of the Simulink data-flow technique to the classical van der Pol nonlinear oscillator, and compare Matlab and Simulink coding approaches to solving the van der Pol ordinary differential equations. We then show how to introduce space (in one and two dimensions) by solving numerically the partial differential equations for two different reaction-diffusion systems: the well-known Brusselator chemical reactor, and a continuum model for a two-dimensional sheet of human cortex whose neurons are linked by both chemical and electrical (diffusive) synapses. We compare the relative performances of the Matlab and Simulink implementations. Conclusions The pattern simulations by Simulink are in good agreement with theoretical predictions. Compared with traditional coding approaches, the Simulink block-diagram paradigm reduces the time and programming burden required to implement a solution for reaction-diffusion systems of equations. Construction of the block-diagram does not require high-level programming skills, and the graphical interface lends itself to easy modification and use by non-experts. PMID:24725437

Simulations of pattern dynamics for reaction-diffusion systems via SIMULINK.

PubMed

Wang, Kaier; Steyn-Ross, Moira L; Steyn-Ross, D Alistair; Wilson, Marcus T; Sleigh, Jamie W; Shiraishi, Yoichi

2014-04-11

Investigation of the nonlinear pattern dynamics of a reaction-diffusion system almost always requires numerical solution of the system's set of defining differential equations. Traditionally, this would be done by selecting an appropriate differential equation solver from a library of such solvers, then writing computer codes (in a programming language such as C or Matlab) to access the selected solver and display the integrated results as a function of space and time. This "code-based" approach is flexible and powerful, but requires a certain level of programming sophistication. A modern alternative is to use a graphical programming interface such as Simulink to construct a data-flow diagram by assembling and linking appropriate code blocks drawn from a library. The result is a visual representation of the inter-relationships between the state variables whose output can be made completely equivalent to the code-based solution. As a tutorial introduction, we first demonstrate application of the Simulink data-flow technique to the classical van der Pol nonlinear oscillator, and compare Matlab and Simulink coding approaches to solving the van der Pol ordinary differential equations. We then show how to introduce space (in one and two dimensions) by solving numerically the partial differential equations for two different reaction-diffusion systems: the well-known Brusselator chemical reactor, and a continuum model for a two-dimensional sheet of human cortex whose neurons are linked by both chemical and electrical (diffusive) synapses. We compare the relative performances of the Matlab and Simulink implementations. The pattern simulations by Simulink are in good agreement with theoretical predictions. Compared with traditional coding approaches, the Simulink block-diagram paradigm reduces the time and programming burden required to implement a solution for reaction-diffusion systems of equations. Construction of the block-diagram does not require high-level programming skills, and the graphical interface lends itself to easy modification and use by non-experts.

A thermal NO(x) prediction model - Scalar computation module for CFD codes with fluid and kinetic effects

NASA Technical Reports Server (NTRS)

Mcbeath, Giorgio; Ghorashi, Bahman; Chun, Kue

1993-01-01

A thermal NO(x) prediction model is developed to interface with a CFD, k-epsilon based code. A converged solution from the CFD code is the input to the postprocessing model for prediction of thermal NO(x). The model uses a decoupled analysis to estimate the equilibrium level of (NO(x))e which is the constant rate limit. This value is used to estimate the flame (NO(x)) and in turn predict the rate of formation at each node using a two-step Zeldovich mechanism. The rate is fixed on the NO(x) production rate plot by estimating the time to reach equilibrium by a differential analysis based on the reaction: O + N2 = NO + N. The rate is integrated in the nonequilibrium time space based on the residence time at each node in the computational domain. The sum of all nodal predictions yields the total NO(x) level.

Evaluation of Production Cross Sections of Li, Be, B in CR

NASA Technical Reports Server (NTRS)

Moskalenko, I. V.; Mashnik, S. G.

2003-01-01

Accurate evaluation of the production cross section of light elements is important for models of cosmic ray (CR) propagation, galactic chemical evolution, and cosmological studies. However, the experimental spallation cross section data are scarce and often unavailable to CR community while semi-empirical systematics are frequently wrong by a significant factor. Running sophisticated nuclear codes is not an option of choice for everyone either. We use the Los Alamos versions of the Quark-Gluon String Model code LAQGSM and the improved Cascade-Exciton Model code CEM2k together with all available data from Los Alamos Nuclear Laboratory (LANL) nuclear database to produce evaluated production cross sections of isotopes of Li, Be, and B suitable for astrophysical applications. The LAQGSM and CEM2k models have been shown to reproduce well nuclear reactions and hadronic data in the range 0.01-800 GeV/nucleon.

The Development of a Nonequilibrium Radiative Heat Transfer Computational Model for High Altitude Entry Vehicle Flowfield Methods

NASA Technical Reports Server (NTRS)

Carlson, Leland A.

1995-01-01

This final report will attempt to concisely summarize the activities and accomplishments associated with NASA Grant and to include pertinent documents in an appendix. The project initially had one primary and several secondary objectives. The original primary objective was to couple into the NASA Johnson Space Center (JSC) nonequilibrium chemistry Euler equation entry vehicle flowfield code, INEQ3D, the Texas A&M University (TAMU) local thermodynamic nonequilibrium (LTNE) radiation model. This model had previously been developed and verified under NASA Langley and NASA Johnson sponsorship as part of a viscous shock layer entry vehicle flowfield code. The secondary objectives were: (1) to investigate the necessity of including the radiative flux term in the vibrational-electron-electronic (VEE) energy equation as well as in the global energy equation, (2) to determine the importance of including the small net change in electronic energy between products and reactants which occurs during a chemical reaction, and (3) to study the effect of atom-atom impact ionization reactions on entry vehicle nonequilibrium flowfield chemistry and radiation. For each, of these objectives, it was assumed that the code would be applicable to lunar return entry conditions, i.e. altitude above 75 km, velocity greater, than 11 km/sec, where nonequilibrium chemistry and radiative heating phenomena would be significant. In addition, it was tacitly assumed that as part of the project the code would be applied to a variety of flight conditions and geometries.

GCKP84-general chemical kinetics code for gas-phase flow and batch processes including heat transfer effects

NASA Technical Reports Server (NTRS)

Bittker, D. A.; Scullin, V. J.

1984-01-01

A general chemical kinetics code is described for complex, homogeneous ideal gas reactions in any chemical system. The main features of the GCKP84 code are flexibility, convenience, and speed of computation for many different reaction conditions. The code, which replaces the GCKP code published previously, solves numerically the differential equations for complex reaction in a batch system or one dimensional inviscid flow. It also solves numerically the nonlinear algebraic equations describing the well stirred reactor. A new state of the art numerical integration method is used for greatly increased speed in handling systems of stiff differential equations. The theory and the computer program, including details of input preparation and a guide to using the code are given.

First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion

NASA Astrophysics Data System (ADS)

Surendralal, Sudarsan; Todorova, Mira; Finnis, Michael W.; Neugebauer, Jörg

2018-06-01

Combining concepts of semiconductor physics and corrosion science, we develop a novel approach that allows us to perform ab initio calculations under controlled potentiostat conditions for electrochemical systems. The proposed approach can be straightforwardly applied in standard density functional theory codes. To demonstrate the performance and the opportunities opened by this approach, we study the chemical reactions that take place during initial corrosion at the water-Mg interface under anodic polarization. Based on this insight, we derive an atomistic model that explains the origin of the anodic hydrogen evolution.

Effect of non-equilibrium flow chemistry on the heating distribution over the MESUR forebody during a Martian entry

NASA Technical Reports Server (NTRS)

Chen, Yih-Kang

1992-01-01

Effect of flow field properties on the heating distribution over a 140 deg blunt cone was determined for a Martian atmosphere using Euler, Navier-Stokes (NS), viscous shock layer (VSL), and reacting boundary layer (BLIMPK) equations. The effect of gas kinetics on the flow field and the surface heating distribution were investigated. Gas models with nine species and nine reactions were implemented into the codes. Effects of surface catalysis on the heating distribution were studied using a surface kinetics model having five reactions.

Study of (n,2n) reaction on 191,193Ir isotopes and isomeric cross section ratios

NASA Astrophysics Data System (ADS)

Vlastou, R.; Kalamara, A.; Kokkoris, M.; Patronis, N.; Serris, M.; Georgoulakis, M.; Hassapoglou, S.; Kobothanasis, K.; Axiotis, M.; Lagoyannis, A.

2017-09-01

The cross section of 191Ir(n,2n)190Irg+m1 and 191Ir(n,2n)190Irm2 reactions has been measured at 17.1 and 20.9 MeV neutron energies at the 5.5 MV tandem T11/25 Accelerator Laboratory of NCSR "Demokritos", using the activation method. The neutron beams were produced by means of the 3H(d,n)4He reaction at a flux of the order of 2 × 105 n/cm2s. The neutron flux has been deduced implementing the 27Al(n,α) reaction, while the flux variation of the neutron beam was monitored by using a BF3 detector. The 193Ir(n,2n)192Ir reaction cross section has also been determined, taking into account the contribution from the contaminant 191Ir(n,γ)192Ir reaction. The correction method is based on the existing data in ENDF for the contaminant reaction, convoluted with the neutron spectra which have been extensively studied by means of simulations using the NeusDesc and MCNP codes. Statistical model calculations using the code EMPIRE 3.2.2 and taking into account pre-equilibrium emission, have been performed on the data measured in this work as well as on data reported in literature.

Simulation of the detonation process of an ammonium nitrate based emulsion explosive using the lee-tarver reactive flow model

NASA Astrophysics Data System (ADS)

Ribeiro, José B.; Silva, Cristóvão; Mendes, Ricardo; Plaksin, I.; Campos, Jose

2012-03-01

The use of emulsion explosives [EEx] for processing materials (compaction, welding and forming) requires the ability to perform detailed simulations of its detonation process [DP]. Detailed numerical simulations of the DP of this kind of explosives, characterized by having a finite reaction zone thickness, are thought to be suitably performed using the Lee-Tarver reactive flow model. In this work a real coded genetic algorithm methodology was used to estimate the 15 parameters of the reaction rate equation [RRE] of that model for a particular EEx. This methodology allows, in a single optimization procedure, using only one experimental result and without the need of any starting solution, to seek for the 15 parameters of the RRE that fit the numerical to the experimental results. Mass averaging and the Plate-Gap Model have been used for the determination of the shock data used in the unreacted explosive JWL EoS assessment, and the thermochemical code THOR retrieved the data used in the detonation products JWL EoS assessment. The obtained parameters allow a reasonable description of the experimental data.

A Graphical User Interface for a Method to Infer Kinetics and Network Architecture (MIKANA)

PubMed Central

Mourão, Márcio A.; Srividhya, Jeyaraman; McSharry, Patrick E.; Crampin, Edmund J.; Schnell, Santiago

2011-01-01

One of the main challenges in the biomedical sciences is the determination of reaction mechanisms that constitute a biochemical pathway. During the last decades, advances have been made in building complex diagrams showing the static interactions of proteins. The challenge for systems biologists is to build realistic models of the dynamical behavior of reactants, intermediates and products. For this purpose, several methods have been recently proposed to deduce the reaction mechanisms or to estimate the kinetic parameters of the elementary reactions that constitute the pathway. One such method is MIKANA: Method to Infer Kinetics And Network Architecture. MIKANA is a computational method to infer both reaction mechanisms and estimate the kinetic parameters of biochemical pathways from time course data. To make it available to the scientific community, we developed a Graphical User Interface (GUI) for MIKANA. Among other features, the GUI validates and processes an input time course data, displays the inferred reactions, generates the differential equations for the chemical species in the pathway and plots the prediction curves on top of the input time course data. We also added a new feature to MIKANA that allows the user to exclude a priori known reactions from the inferred mechanism. This addition improves the performance of the method. In this article, we illustrate the GUI for MIKANA with three examples: an irreversible Michaelis–Menten reaction mechanism; the interaction map of chemical species of the muscle glycolytic pathway; and the glycolytic pathway of Lactococcus lactis. We also describe the code and methods in sufficient detail to allow researchers to further develop the code or reproduce the experiments described. The code for MIKANA is open source, free for academic and non-academic use and is available for download (Information S1). PMID:22096591

A graphical user interface for a method to infer kinetics and network architecture (MIKANA).

PubMed

Mourão, Márcio A; Srividhya, Jeyaraman; McSharry, Patrick E; Crampin, Edmund J; Schnell, Santiago

2011-01-01

One of the main challenges in the biomedical sciences is the determination of reaction mechanisms that constitute a biochemical pathway. During the last decades, advances have been made in building complex diagrams showing the static interactions of proteins. The challenge for systems biologists is to build realistic models of the dynamical behavior of reactants, intermediates and products. For this purpose, several methods have been recently proposed to deduce the reaction mechanisms or to estimate the kinetic parameters of the elementary reactions that constitute the pathway. One such method is MIKANA: Method to Infer Kinetics And Network Architecture. MIKANA is a computational method to infer both reaction mechanisms and estimate the kinetic parameters of biochemical pathways from time course data. To make it available to the scientific community, we developed a Graphical User Interface (GUI) for MIKANA. Among other features, the GUI validates and processes an input time course data, displays the inferred reactions, generates the differential equations for the chemical species in the pathway and plots the prediction curves on top of the input time course data. We also added a new feature to MIKANA that allows the user to exclude a priori known reactions from the inferred mechanism. This addition improves the performance of the method. In this article, we illustrate the GUI for MIKANA with three examples: an irreversible Michaelis-Menten reaction mechanism; the interaction map of chemical species of the muscle glycolytic pathway; and the glycolytic pathway of Lactococcus lactis. We also describe the code and methods in sufficient detail to allow researchers to further develop the code or reproduce the experiments described. The code for MIKANA is open source, free for academic and non-academic use and is available for download (Information S1).

Development and Implementation of Photonuclear Cross-Section Data for Mutually Coupled Neutron-Photon Transport Calculations in the Monte Carlo N-Particle (MCNP) Radiation Transport Code

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, Morgan C.

2000-07-01

The fundamental motivation for the research presented in this dissertation was the need to development a more accurate prediction method for characterization of mixed radiation fields around medical electron accelerators (MEAs). Specifically, a model is developed for simulation of neutron and other particle production from photonuclear reactions and incorporated in the Monte Carlo N-Particle (MCNP) radiation transport code. This extension of the capability within the MCNP code provides for the more accurate assessment of the mixed radiation fields. The Nuclear Theory and Applications group of the Los Alamos National Laboratory has recently provided first-of-a-kind evaluated photonuclear data for a selectmore » group of isotopes. These data provide the reaction probabilities as functions of incident photon energy with angular and energy distribution information for all reaction products. The availability of these data is the cornerstone of the new methodology for state-of-the-art mutually coupled photon-neutron transport simulations. The dissertation includes details of the model development and implementation necessary to use the new photonuclear data within MCNP simulations. A new data format has been developed to include tabular photonuclear data. Data are processed from the Evaluated Nuclear Data Format (ENDF) to the new class ''u'' A Compact ENDF (ACE) format using a standalone processing code. MCNP modifications have been completed to enable Monte Carlo sampling of photonuclear reactions. Note that both neutron and gamma production are included in the present model. The new capability has been subjected to extensive verification and validation (V&V) testing. Verification testing has established the expected basic functionality. Two validation projects were undertaken. First, comparisons were made to benchmark data from literature. These calculations demonstrate the accuracy of the new data and transport routines to better than 25 percent. Second, the ability to calculate radiation dose due to the neutron environment around a MEA is shown. An uncertainty of a factor of three in the MEA calculations is shown to be due to uncertainties in the geometry modeling. It is believed that the methodology is sound and that good agreement between simulation and experiment has been demonstrated.« less

CRUNCH_PARALLEL

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shumaker, Dana E.; Steefel, Carl I.

The code CRUNCH_PARALLEL is a parallel version of the CRUNCH code. CRUNCH code version 2.0 was previously released by LLNL, (UCRL-CODE-200063). Crunch is a general purpose reactive transport code developed by Carl Steefel and Yabusake (Steefel Yabsaki 1996). The code handles non-isothermal transport and reaction in one, two, and three dimensions. The reaction algorithm is generic in form, handling an arbitrary number of aqueous and surface complexation as well as mineral dissolution/precipitation. A standardized database is used containing thermodynamic and kinetic data. The code includes advective, dispersive, and diffusive transport.

I-NERI Quarterly Technical Report (April 1 to June 30, 2005)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang Oh; Prof. Hee Cheon NO; Prof. John Lee

2005-06-01

The objective of this Korean/United States/laboratory/university collaboration is to develop new advanced computational methods for safety analysis codes for very-high-temperature gas-cooled reactors (VHTGRs) and numerical and experimental validation of these computer codes. This study consists of five tasks for FY-03: (1) development of computational methods for the VHTGR, (2) theoretical modification of aforementioned computer codes for molecular diffusion (RELAP5/ATHENA) and modeling CO and CO2 equilibrium (MELCOR), (3) development of a state-of-the-art methodology for VHTGR neutronic analysis and calculation of accurate power distributions and decay heat deposition rates, (4) reactor cavity cooling system experiment, and (5) graphite oxidation experiment. Second quartermore » of Year 3: (A) Prof. NO and Kim continued Task 1. As a further plant application of GAMMA code, we conducted two analyses: IAEA GT-MHR benchmark calculation for LPCC and air ingress analysis for PMR 600MWt. The GAMMA code shows comparable peak fuel temperature trend to those of other country codes. The analysis results for air ingress show much different trend from that of previous PBR analysis: later onset of natural circulation and less significant rise in graphite temperature. (B) Prof. Park continued Task 2. We have designed new separate effect test device having same heat transfer area and different diameter and total number of U-bands of air cooling pipe. New design has smaller pressure drop in the air cooling pipe than the previous one as designed with larger diameter and less number of U-bands. With the device, additional experiments have been performed to obtain temperature distributions of the water tank, the surface and the center of cooling pipe on axis. The results will be used to optimize the design of SNU-RCCS. (C) Prof. NO continued Task 3. The experimental work of air ingress is going on without any concern: With nuclear graphite IG-110, various kinetic parameters and reaction rates for the C/CO2 reaction were measured. Then, the rates of C/CO2 reaction were compared to the ones of C/O2 reaction. The rate equation for C/CO2 has been developed. (D) INL added models to RELAP5/ATHENA to cacilate the chemical reactions in a VHTR during an air ingress accident. Limited testing of the models indicate that they are calculating a correct special distribution in gas compositions. (E) INL benchmarked NACOK natural circulation data. (F) Professor Lee et al at the University of Michigan (UM) Task 5. The funding was received from the DOE Richland Office at the end of May and the subcontract paperwork was delivered to the UM on the sixth of June. The objective of this task is to develop a state of the art neutronics model for determining power distributions and decay heat deposition rates in a VHTGR core. Our effort during the reporting period covered reactor physics analysis of coated particles and coupled nuclear-thermal-hydraulic (TH) calculations, together with initial calculations for decay heat deposition rates in the core.« less

A Physical Model of Cosmogenic Nuclide Production in Stony and Iron Meteoroids on the Basis of Simulation Experiments

NASA Astrophysics Data System (ADS)

Leya, I.; Lange, H.-J.; Michel, R.; Meltzow, B.; Herpers, U.; Busemann, H.; Wieler, R.; Dittrich-Hannen, B.; Suter, M.; Kubik, P. W.

1995-09-01

By extending and improving earlier model calculations [1-4] of cosmogenic nuclide production by GCR particles in extraterrestrial matter, we can now present a physical model without free parameters for a consistent description of GCR production rates in stony and iron meteoroids. The model takes explicitely into account p and n-induced reactions. GCR 4He particles are considered only approximately. It is based on depth-size and bulk-chemistry-dependent spectra of primary and secondary protons and of secondary neutrons calculated by HET and MORSE codes within the HERMES code system [5] and on the cross sections of the underlying reactions. Comprehensive and reliable sets of proton cross sections from thresholds up to 2.6 GeV exist now for many cosmogenic nuclides (see [6] for a review). For n-induced reactions the situation is not so good. Only a few data at low energies and practically no data at higher energies exist. GCR production of cosmogenic nuclides in stony meteoroids is already dominated by neutron-induced reactions for most meteoroid radii. In iron meteoroids neutrons are even more important because of the high mass numbers of the bulk and of consequently higher multiplicities for production of secondary neutrons. In order to overcome this problem, the necessary excitation functions of neutron-induced reactions were determined from experimental thick-target production rates by least-squares unfolding procedures using the code STAYS'L [7]. The data were produced in laboratory experiments under completely controlled conditions [8-11]. The unfolding procedure starts from guess functions (from threshold up to 900 MeV) based on all available experimental neutron cross sections and on theoretical ones calculated by the AREL [12] code which is a relativistic version of the hybrid model of pre-equilibrium reactions [13]. With the new neutron cross sections it is possible to describe simultanously all data from the simulation experiments with an accuracy of better than 10 % and to calculate consistent cosmogenic nuclide production rates in stony and iron meteoroids. The new model calculations are so far valid for 10Be, 26Al, 36Cl, 41Ca, 53Mn as well as He, Ne and Ar isotopes. The new theoretical production rates are compared with measured depth profiles in stony and iron meteorites and will be discussed with respect to primary GCR spectra and preatmospheric radii and exposure histories of stony and iron meteoroids. Acknowledgement: This work was partially supported by the Deutsche Forschungsgemeinschaft and the Swiss National Science Foundation. References: [1] Michel R. et al. (1991) Meteoritics, 26, 221-242. [2] Michel R. et al. (1995) Planet. Space Sci., in press. [3] Bhandari N. et al. (1993) GCA, 57, 2361-2375. [4] Herpers U. et al. (1995) Planet. Space Sci., in press. [5] Cloth P. et al. (1988) JUEL-2203. [6] Michel R. (1994) in Nuclear Data for Science and Technology (J. K. Dickens, ed.), 337-343, Am. Nucl. Soc., La Grange Park. [7] Perrey F. G. (1977) Code STAYS'L, NEA Data Bank, OECD Paris. [8] Michel R. et al. (1986) Nucl. Instr. Meth. Phys. Res., B16, 61-82. [9] Michel R. et al. (1989) Nucl. Instr. Meth. Phys. Res., B42, 76-100. [10] Michel R. et al. (1993) J. Radioanal. Nucl. Chem., 169, 13-25. [11] Michel R. et al. (1994) in Nuclear Data for Science and Technology (J. K. Dickens, ed.), 377-379, Am. Nucl. Soc., La Grange Park. [12] Blann M. (1994) Code AREL, personal communication to R. Michel. [13] Blann M. (1972) Phys. Rev. Lett., 27, 337-340.

Calculations of Helium Bubble Evolution in the PISCES Experiments with Cluster Dynamics

NASA Astrophysics Data System (ADS)

Blondel, Sophie; Younkin, Timothy; Wirth, Brian; Lasa, Ane; Green, David; Canik, John; Drobny, Jon; Curreli, Davide

2017-10-01

Plasma surface interactions in fusion tokamak reactors involve an inherently multiscale, highly non-equilibrium set of phenomena, for which current models are inadequate to predict the divertor response to and feedback on the plasma. In this presentation, we describe the latest code developments of Xolotl, a spatially-dependent reaction diffusion cluster dynamics code to simulate the divertor surface response to fusion-relevant plasma exposure. Xolotl is part of a code-coupling effort to model both plasma and material simultaneously; the first benchmark for this effort is the series of PISCES linear device experiments. We will discuss the processes leading to surface morphology changes, which further affect erosion, as well as how Xolotl has been updated in order to communicate with other codes. Furthermore, we will show results of the sub-surface evolution of helium bubbles in tungsten as well as the material surface displacement under these conditions.

Measurement of charge- and mass-changing cross sections for 4He+12C collisions in the energy range 80-220 MeV/u for applications in ion beam therapy

NASA Astrophysics Data System (ADS)

Horst, Felix; Schuy, Christoph; Weber, Uli; Brinkmann, Kai-Thomas; Zink, Klemens

2017-08-01

4He ions are considered to be used for hadron radiotherapy due to their favorable physical and radiobiological properties. For an accurate dose calculation the fragmentation of the primary 4He ions occurring as a result of nuclear collisions must be taken into account. Therefore precise nuclear reaction models need to be implemented in the radiation transport codes used for dose calculation. A fragmentation experiment using thin graphite targets was conducted at the Heidelberg Ion Beam Therapy Center (HIT) to obtain new and precise 4He-nucleus cross section data in the clinically relevant energy range. Measured values for the charge-changing cross section, mass-changing cross section, as well as the inclusive 3He production cross section for 4He+12C collisions at energies between 80 and 220 MeV /u are presented. These data are compared to the 4He-nucleus reaction model by DeVries and Peng as well as to the parametrizations by Tripathi et al. and by Cucinotta et al., which are implemented in the treatment planning code trip98 and several other radiation transport codes.

Critical evaluation of Jet-A spray combustion using propane chemical kinetics in gas turbine combustion simulated by KIVA-II

NASA Technical Reports Server (NTRS)

Nguyen, H. L.; Ying, S.-J.

1990-01-01

Numerical solutions of the Jet-A spray combustion were obtained by means of the KIVA-II computer code after Jet-A properties were added to the 12 chemical species the program had initially contained. Three different reaction mechanism models are considered. The first model consists of 131 reactions and 45 species; it is evaluated by comparing calculated ignition delay times with available shock tube data, and it is used in the evaluation of the other two simplified models. The simplified mechanisms consider 45 reactions and 27 species and 5 reactions and 12 species, respectively. In the prediction of pollutants NOx and CO, the full mechanism of 131 reactions is considered to be more reliable. The numerical results indicate that the variation of the maximum flame temperature is within 20 percent as compared with that of the full mechanism of 131 reactions. The chemical compositions of major components such as C3H8, H2O, O2, CO2, and N2 are of the same order of magnitude. However, the concentrations of pollutants are quite different.

STEPS: Modeling and Simulating Complex Reaction-Diffusion Systems with Python

PubMed Central

Wils, Stefan; Schutter, Erik De

2008-01-01

We describe how the use of the Python language improved the user interface of the program STEPS. STEPS is a simulation platform for modeling and stochastic simulation of coupled reaction-diffusion systems with complex 3-dimensional boundary conditions. Setting up such models is a complicated process that consists of many phases. Initial versions of STEPS relied on a static input format that did not cleanly separate these phases, limiting modelers in how they could control the simulation and becoming increasingly complex as new features and new simulation algorithms were added. We solved all of these problems by tightly integrating STEPS with Python, using SWIG to expose our existing simulation code. PMID:19623245

Statistics for laminar flamelet modeling

NASA Technical Reports Server (NTRS)

Cant, R. S.; Rutland, C. J.; Trouve, A.

1990-01-01

Statistical information required to support modeling of turbulent premixed combustion by laminar flamelet methods is extracted from a database of the results of Direct Numerical Simulation of turbulent flames. The simulations were carried out previously by Rutland (1989) using a pseudo-spectral code on a three dimensional mesh of 128 points in each direction. One-step Arrhenius chemistry was employed together with small heat release. A framework for the interpretation of the data is provided by the Bray-Moss-Libby model for the mean turbulent reaction rate. Probability density functions are obtained over surfaces of the constant reaction progress variable for the tangential strain rate and the principal curvature. New insights are gained which will greatly aid the development of modeling approaches.

Computational methods for diffusion-influenced biochemical reactions.

PubMed

Dobrzynski, Maciej; Rodríguez, Jordi Vidal; Kaandorp, Jaap A; Blom, Joke G

2007-08-01

We compare stochastic computational methods accounting for space and discrete nature of reactants in biochemical systems. Implementations based on Brownian dynamics (BD) and the reaction-diffusion master equation are applied to a simplified gene expression model and to a signal transduction pathway in Escherichia coli. In the regime where the number of molecules is small and reactions are diffusion-limited predicted fluctuations in the product number vary between the methods, while the average is the same. Computational approaches at the level of the reaction-diffusion master equation compute the same fluctuations as the reference result obtained from the particle-based method if the size of the sub-volumes is comparable to the diameter of reactants. Using numerical simulations of reversible binding of a pair of molecules we argue that the disagreement in predicted fluctuations is due to different modeling of inter-arrival times between reaction events. Simulations for a more complex biological study show that the different approaches lead to different results due to modeling issues. Finally, we present the physical assumptions behind the mesoscopic models for the reaction-diffusion systems. Input files for the simulations and the source code of GMP can be found under the following address: http://www.cwi.nl/projects/sic/bioinformatics2007/

Maestro and Castro: Simulation Codes for Astrophysical Flows

NASA Astrophysics Data System (ADS)

Zingale, Michael; Almgren, Ann; Beckner, Vince; Bell, John; Friesen, Brian; Jacobs, Adam; Katz, Maximilian P.; Malone, Christopher; Nonaka, Andrew; Zhang, Weiqun

2017-01-01

Stellar explosions are multiphysics problems—modeling them requires the coordinated input of gravity solvers, reaction networks, radiation transport, and hydrodynamics together with microphysics recipes to describe the physics of matter under extreme conditions. Furthermore, these models involve following a wide range of spatial and temporal scales, which puts tough demands on simulation codes. We developed the codes Maestro and Castro to meet the computational challenges of these problems. Maestro uses a low Mach number formulation of the hydrodynamics to efficiently model convection. Castro solves the fully compressible radiation hydrodynamics equations to capture the explosive phases of stellar phenomena. Both codes are built upon the BoxLib adaptive mesh refinement library, which prepares them for next-generation exascale computers. Common microphysics shared between the codes allows us to transfer a problem from the low Mach number regime in Maestro to the explosive regime in Castro. Importantly, both codes are freely available (https://github.com/BoxLib-Codes). We will describe the design of the codes and some of their science applications, as well as future development directions.Support for development was provided by NSF award AST-1211563 and DOE/Office of Nuclear Physics grant DE-FG02-87ER40317 to Stony Brook and by the Applied Mathematics Program of the DOE Office of Advance Scientific Computing Research under US DOE contract DE-AC02-05CH11231 to LBNL.

Module-oriented modeling of reactive transport with HYTEC

NASA Astrophysics Data System (ADS)

van der Lee, Jan; De Windt, Laurent; Lagneau, Vincent; Goblet, Patrick

2003-04-01

The paper introduces HYTEC, a coupled reactive transport code currently used for groundwater pollution studies, safety assessment of nuclear waste disposals, geochemical studies and interpretation of laboratory column experiments. Based on a known permeability field, HYTEC evaluates the groundwater flow paths, and simulates the migration of mobile matter (ions, organics, colloids) subject to geochemical reactions. The code forms part of a module-oriented structure which facilitates maintenance and improves coding flexibility. In particular, using the geochemical module CHESS as a common denominator for several reactive transport models significantly facilitates the development of new geochemical features which become automatically available to all models. A first example shows how the model can be used to assess migration of uranium from a sub-surface source under the effect of an oxidation front. The model also accounts for alteration of hydrodynamic parameters (local porosity, permeability) due to precipitation and dissolution of mineral phases, which potentially modifies the migration properties in general. The second example illustrates this feature.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mondy, Lisa Ann; Rao, Rekha Ranjana; Shelden, Bion

We are developing computational models to elucidate the expansion and dynamic filling process of a polyurethane foam, PMDI. The polyurethane of interest is chemically blown, where carbon dioxide is produced via the reaction of water, the blowing agent, and isocyanate. The isocyanate also reacts with polyol in a competing reaction, which produces the polymer. Here we detail the experiments needed to populate a processing model and provide parameters for the model based on these experiments. The model entails solving the conservation equations, including the equations of motion, an energy balance, and two rate equations for the polymerization and foaming reactions,more » following a simplified mathematical formalism that decouples these two reactions. Parameters for the polymerization kinetics model are reported based on infrared spectrophotometry. Parameters describing the gas generating reaction are reported based on measurements of volume, temperature and pressure evolution with time. A foam rheology model is proposed and parameters determined through steady-shear and oscillatory tests. Heat of reaction and heat capacity are determined through differential scanning calorimetry. Thermal conductivity of the foam as a function of density is measured using a transient method based on the theory of the transient plane source technique. Finally, density variations of the resulting solid foam in several simple geometries are directly measured by sectioning and sampling mass, as well as through x-ray computed tomography. These density measurements will be useful for model validation once the complete model is implemented in an engineering code.« less

LSENS - GENERAL CHEMICAL KINETICS AND SENSITIVITY ANALYSIS CODE

NASA Technical Reports Server (NTRS)

Bittker, D. A.

1994-01-01

LSENS has been developed for solving complex, homogeneous, gas-phase, chemical kinetics problems. The motivation for the development of this program is the continuing interest in developing detailed chemical reaction mechanisms for complex reactions such as the combustion of fuels and pollutant formation and destruction. A reaction mechanism is the set of all elementary chemical reactions that are required to describe the process of interest. Mathematical descriptions of chemical kinetics problems constitute sets of coupled, nonlinear, first-order ordinary differential equations (ODEs). The number of ODEs can be very large because of the numerous chemical species involved in the reaction mechanism. Further complicating the situation are the many simultaneous reactions needed to describe the chemical kinetics of practical fuels. For example, the mechanism describing the oxidation of the simplest hydrocarbon fuel, methane, involves over 25 species participating in nearly 100 elementary reaction steps. Validating a chemical reaction mechanism requires repetitive solutions of the governing ODEs for a variety of reaction conditions. Analytical solutions to the systems of ODEs describing chemistry are not possible, except for the simplest cases, which are of little or no practical value. Consequently, there is a need for fast and reliable numerical solution techniques for chemical kinetics problems. In addition to solving the ODEs describing chemical kinetics, it is often necessary to know what effects variations in either initial condition values or chemical reaction mechanism parameters have on the solution. Such a need arises in the development of reaction mechanisms from experimental data. The rate coefficients are often not known with great precision and in general, the experimental data are not sufficiently detailed to accurately estimate the rate coefficient parameters. The development of a reaction mechanism is facilitated by a systematic sensitivity analysis which provides the relationships between the predictions of a kinetics model and the input parameters of the problem. LSENS provides for efficient and accurate chemical kinetics computations and includes sensitivity analysis for a variety of problems, including nonisothermal conditions. LSENS replaces the previous NASA general chemical kinetics codes GCKP and GCKP84. LSENS is designed for flexibility, convenience and computational efficiency. A variety of chemical reaction models can be considered. The models include static system, steady one-dimensional inviscid flow, reaction behind an incident shock wave including boundary layer correction, and the perfectly stirred (highly backmixed) reactor. In addition, computations of equilibrium properties can be performed for the following assigned states, enthalpy and pressure, temperature and pressure, internal energy and volume, and temperature and volume. For static problems LSENS computes sensitivity coefficients with respect to the initial values of the dependent variables and/or the three rates coefficient parameters of each chemical reaction. To integrate the ODEs describing chemical kinetics problems, LSENS uses the packaged code LSODE, the Livermore Solver for Ordinary Differential Equations, because it has been shown to be the most efficient and accurate code for solving such problems. The sensitivity analysis computations use the decoupled direct method, as implemented by Dunker and modified by Radhakrishnan. This method has shown greater efficiency and stability with equal or better accuracy than other methods of sensitivity analysis. LSENS is written in FORTRAN 77 with the exception of the NAMELIST extensions used for input. While this makes the code fairly machine independent, execution times on IBM PC compatibles would be unacceptable to most users. LSENS has been successfully implemented on a Sun4 running SunOS and a DEC VAX running VMS. With minor modifications, it should also be easily implemented on other platforms with FORTRAN compilers which support NAMELIST input. LSENS required 4Mb of RAM under SunOS 4.1.1 and 3.4Mb of RAM under VMS 5.5.1. The standard distribution medium for LSENS is a .25 inch streaming magnetic tape cartridge (QIC-24) in UNIX tar format. It is also available on a 1600 BPI 9-track magnetic tape or a TK50 tape cartridge in DEC VAX BACKUP format. Alternate distribution media and formats are available upon request. LSENS was developed in 1992.

Reaction-to-fire testing and modeling for wood products

Treesearch

Mark A. Dietenberger; Robert H. White

2001-01-01

In this review we primarily discuss our use of the oxygen consumption calorimeter (ASTM E1354 for cone calorimeter and ISO9705 for room/corner tests) and fire growth modeling to evaluate treated wood products. With recent development towards performance-based building codes, new methodology requires engineering calculations of various fire growth scenarios. The initial...

Modeling of neutral entrainment in an FRC thruster

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brackbill, Jeremiah; Gimelshein, Natalia; Gimelshein, Sergey

2012-11-27

Neutral entrainment in a field reversed configuration thruster is modeled numerically with an implicit PIC code extended to include thermal and chemical interactions between plasma and neutral particles. The contribution of charge exchange and electron impact ionization reactions is analyzed, and the sensitivity of the entrainment efficiency to the plasmoid translation velocity and neutral density is evaluated.

Advanced Multi-phase Flow CFD Model Development for Solid Rocket Motor Flowfield Analysis

NASA Technical Reports Server (NTRS)

Liaw, Paul; Chen, Yen-Sen

1995-01-01

A Navier-Stokes code, finite difference Navier-Stokes (FDNS), is used to analyze the complicated internal flowfield of the SRM (solid rocket motor) to explore the impacts due to the effects of chemical reaction, particle dynamics, and slag accumulation on the solid rocket motor (SRM). The particulate multi-phase flowfield with chemical reaction, particle evaporation, combustion, breakup, and agglomeration models are included in present study to obtain a better understanding of the SRM design. Finite rate chemistry model is applied to simulate the chemical reaction effects. Hermsen correlation model is used for the combustion simulation. The evaporation model introduced by Spalding is utilized to include the heat transfer from the particulate phase to the gase phase due to the evaporation of the particles. A correlation of the minimum particle size for breakup expressed in terms of the Al/Al2O3 surface tension and shear force was employed to simulate the breakup of particles. It is assumed that the breakup occurs when the Weber number exceeds 6. A simple L agglomeration model is used to investigate the particle agglomeration. However, due to the large computer memory requirements for the agglomeration model, only 2D cases are tested with the agglomeration model. The VOF (Volume of Fluid) method is employed to simulate the slag buildup in the aft-end cavity of the redesigned solid rocket motor (RSRM). Monte Carlo method is employed to calculate the turbulent dispersion effect of the particles. The flowfield analysis obtained using the FDNS code in the present research with finite rate chemical reaction, particle evaporation, combustion, breakup, agglomeration, and VOG models will provide a design guide for the potential improvement of the SRM including the use of materials and the shape of nozzle geometry such that a better performance of the SRM can be achieved. The simulation of the slag buildup in the aft-end cavity can assist the designer to improve the design of the RSRM geometry.

Stable isotope reactive transport modeling in water-rock interactions during CO2 injection

NASA Astrophysics Data System (ADS)

Hidalgo, Juan J.; Lagneau, Vincent; Agrinier, Pierre

2010-05-01

Stable isotopes can be of great usefulness in the characterization and monitoring of CO2 sequestration sites. Stable isotopes can be used to track the migration of the CO2 plume and identify leakage sources. Moreover, they provide unique information about the chemical reactions that take place on the CO2-water-rock system. However, there is a lack of appropriate tools that help modelers to incorporate stable isotope information into the flow and transport models used in CO2 sequestration problems. In this work, we present a numerical tool for modeling the transport of stable isotopes in groundwater reactive systems. The code is an extension of the groundwater single-phase flow and reactive transport code HYTEC [2]. HYTEC's transport module was modified to include element isotopes as separate species. This way, it is able to track isotope composition of the system by computing the mixing between the background water and the injected solution accounting for the dependency of diffusion on the isotope mass. The chemical module and database have been expanded to included isotopic exchange with minerals and the isotope fractionation associated with chemical reactions and mineral dissolution or precipitation. The performance of the code is illustrated through a series of column synthetic models. The code is also used to model the aqueous phase CO2 injection test carried out at the Lamont-Doherty Earth Observatory site (Palisades, New York, USA) [1]. References [1] N. Assayag, J. Matter, M. Ader, D. Goldberg, and P. Agrinier. Water-rock interactions during a CO2 injection field-test: Implications on host rock dissolution and alteration effects. Chemical Geology, 265(1-2):227-235, July 2009. [2] Jan van der Lee, Laurent De Windt, Vincent Lagneau, and Patrick Goblet. Module-oriented modeling of reactive transport with HYTEC. Computers & Geosciences, 29(3):265-275, April 2003.

Development of the Off-line Analysis Code for GODDESS

NASA Astrophysics Data System (ADS)

Garland, Heather; Cizewski, Jolie; Lepailleur, Alex; Walters, David; Pain, Steve; Smith, Karl

2016-09-01

Determining (n, γ) cross sections on unstable nuclei is important for understanding the r-process that is theorized to occur in supernovae and neutron-star mergers. However, (n, γ) reactions are difficult to measure directly because of the short lifetime of the involved neutron rich nuclei. A possible surrogate for the (n, γ) reaction is the (d,p γ) reaction; the measurement of these reactions in inverse kinematics is part of the scope of GODDESS - Gammasphere ORRUBA (Oak Ridge Rutgers University Barrel Array): Dual Detectors for Experimental Structure Studies. The development of an accurate and efficient off-line analysis code for GODDESS experiments is not only essential, but also provides a unique opportunity to create an analysis code designed specifically for transfer reaction experiments. The off-line analysis code has been developed to produce histograms from the binary data file to determine how to best sort events. Recent developments in the off-line analysis code will be presented as well as details on the energy and position calibrations for the ORRUBA detectors. This work is supported in part by the U.S. Department of Energy and National Science Foundation.

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.

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

NASA Astrophysics Data System (ADS)

Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Arias, T. A.; Hennig, Richard G.

2014-02-01

Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent effects. In this work, we implement an implicit solvation model that has a firm theoretical foundation into the widely used density-functional code Vienna ab initio Software Package. The implicit solvation model follows the framework of joint density functional theory. We describe the framework, our algorithm and implementation, and benchmarks for small molecular systems. We apply the solvation model to study the surface energies of different facets of semiconducting and metallic nanocrystals and the SN2 reaction pathway. We find that solvation reduces the surface energies of the nanocrystals, especially for the semiconducting ones and increases the energy barrier of the SN2 reaction.

A Gibbs Energy Minimization Approach for Modeling of Chemical Reactions in a Basic Oxygen Furnace

NASA Astrophysics Data System (ADS)

Kruskopf, Ari; Visuri, Ville-Valtteri

2017-12-01

In modern steelmaking, the decarburization of hot metal is converted into steel primarily in converter processes, such as the basic oxygen furnace. The objective of this work was to develop a new mathematical model for top blown steel converter, which accounts for the complex reaction equilibria in the impact zone, also known as the hot spot, as well as the associated mass and heat transport. An in-house computer code of the model has been developed in Matlab. The main assumption of the model is that all reactions take place in a specified reaction zone. The mass transfer between the reaction volume, bulk slag, and metal determine the reaction rates for the species. The thermodynamic equilibrium is calculated using the partitioning of Gibbs energy (PGE) method. The activity model for the liquid metal is the unified interaction parameter model and for the liquid slag the modified quasichemical model (MQM). The MQM was validated by calculating iso-activity lines for the liquid slag components. The PGE method together with the MQM was validated by calculating liquidus lines for solid components. The results were compared with measurements from literature. The full chemical reaction model was validated by comparing the metal and slag compositions to measurements from industrial scale converter. The predictions were found to be in good agreement with the measured values. Furthermore, the accuracy of the model was found to compare favorably with the models proposed in the literature. The real-time capability of the proposed model was confirmed in test calculations.

Reactive transport modeling of stable carbon isotope fractionation in a multi-phase multi-component system during carbon sequestration

DOE PAGES

Zhang, Shuo; DePaolo, Donald J.; Zheng, Liange; ...

2014-12-31

Carbon stable isotopes can be used in characterization and monitoring of CO 2 sequestration sites to track the migration of the CO 2 plume and identify leakage sources, and to evaluate the chemical reactions that take place in the CO 2-water-rock system. However, there are few tools available to incorporate stable isotope information into flow and transport codes used for CO 2 sequestration problems. We present a numerical tool for modeling the transport of stable carbon isotopes in multiphase reactive systems relevant to geologic carbon sequestration. The code is an extension of the reactive transport code TOUGHREACT. The transport modulemore » of TOUGHREACT was modified to include separate isotopic species of CO 2 gas and dissolved inorganic carbon (CO 2, CO 3 2-, HCO 3 -,…). Any process of transport or reaction influencing a given carbon species also influences its isotopic ratio. Isotopic fractionation is thus fully integrated within the dynamic system. The chemical module and database have been expanded to include isotopic exchange and fractionation between the carbon species in both gas and aqueous phases. The performance of the code is verified by modeling ideal systems and comparing with theoretical results. Efforts are also made to fit field data from the Pembina CO 2 injection project in Canada. We show that the exchange of carbon isotopes between dissolved and gaseous carbon species combined with fluid flow and transport, produce isotopic effects that are significantly different from simple two-component mixing. These effects are important for understanding the isotopic variations observed in field demonstrations.« less

Theoretical Predictions of Cross-Sections of the Super-Heavy Elements

NASA Astrophysics Data System (ADS)

Bouriquet, B.; Kosenko, G.; Abe, Y.

The evaluation of the residue cross-sections of reactionssynthesising superheavy elements has been achieved by the combination of the two-step model for fusion and the evaporation code (KEWPIE) for survival probability. The theoretical scheme of those calculations is presented, and some encouraging results are given, together with some difficulties. With this approach, the measured excitation functions of the 1n reactions producing elements with Z=108, 110, 111 and 112 are well reproduced. Thus, the model has been used to predict the cross-sections of the reactions leading to the formation of the elements with Z=113 and Z=114.

Numerical simulation of flow through the Langley parametric scramjet engine

NASA Technical Reports Server (NTRS)

Srinivasan, Shivakumar; Kamath, Pradeep S.; Mcclinton, Charles R.

1989-01-01

The numerical simulation of a three-dimensional turbulent, reacting flow through the entire Langley parametric scramjet engine has been obtained using a piecewise elliptic approach. The last section in the combustor has been analyzed using a parabolized Navier-Stokes code. The facility nozzle flow was analyzed as a first step. The outflow conditions from the nozzle were chosen as the inflow conditions of the scramjet inlet. The nozzle and the inlet simulation were accomplished by solving the three-dimensional Navier-Stokes equations with a perfect gas assumption. The inlet solution downstream of the scramjet throat was used to provide inflow conditions for the combustor region. The first two regions of the combustor were analyzed using the MacCormack's explicit scheme. However, the source terms in the species equations were solved implicitly. The finite rate chemistry was modeled using the two-step reaction model of Rogers and Chinitz. A complete reaction model was used in the PNS code to solve the last combustor region. The numerical solutions provide an insight of the flow details in a complete hydrogen-fueled scramjet engine module.

Estimation of the Reactive Flow Model Parameters for an Ammonium Nitrate-Based Emulsion Explosive Using Genetic Algorithms

NASA Astrophysics Data System (ADS)

Ribeiro, J. B.; Silva, C.; Mendes, R.

2010-10-01

A real coded genetic algorithm methodology that has been developed for the estimation of the parameters of the reaction rate equation of the Lee-Tarver reactive flow model is described in detail. This methodology allows, in a single optimization procedure, using only one experimental result and, without the need of any starting solution, to seek the 15 parameters of the reaction rate equation that fit the numerical to the experimental results. Mass averaging and the plate-gap model have been used for the determination of the shock data used in the unreacted explosive JWL equation of state (EOS) assessment and the thermochemical code THOR retrieved the data used in the detonation products' JWL EOS assessments. The developed methodology was applied for the estimation of the referred parameters for an ammonium nitrate-based emulsion explosive using poly(methyl methacrylate) (PMMA)-embedded manganin gauge pressure-time data. The obtained parameters allow a reasonably good description of the experimental data and show some peculiarities arising from the intrinsic nature of this kind of composite explosive.

Reactive flow model development for PBXW-126 using modern nonlinear optimization methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murphy, M.J.; Simpson, R.L.; Urtiew, P.A.

1995-08-01

The initiation and detonation behavior of PBXW-126 has been characterized and is described. PBXW-126 is a composite explosive consisting of approximately equal amounts of RDX, AP, AL, and NTO with a polyurethane binder. The three term ignition and growth of reaction model parameters (ignition + two growth terms) have been found using nonlinear optimization methods to determine the {open_quotes}best{close_quotes} set of model parameters. The ignition term treats the initiation of up to 0.5% of the RDX The first growth term in the model treats the RDX growth of reaction up to 20% reacted. The second growth term treats the subsequentmore » growth of reaction of the remaining AP/AL/NTO. The unreacted equation of state (EOS) was determined from the wave profiles of embedded gauge tests while the JWL product EOS was determined from cylinder expansion test results. The nonlinear optimization code, NLQPEB/GLO, was used to determine the {open_quotes}best{close_quotes} set of coefficients for the three term Lee-Tarver ignition and growth of reaction model.« less

Estimation of relative biological effectiveness for boron neutron capture therapy using the PHITS code coupled with a microdosimetric kinetic model

PubMed Central

Horiguchi, Hironori; Sato, Tatsuhiko; Kumada, Hiroaki; Yamamoto, Tetsuya; Sakae, Takeji

2015-01-01

Abstract 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

BEARKIMPE-2: A VBA Excel program for characterizing granular iron in treatability studies

NASA Astrophysics Data System (ADS)

Firdous, R.; Devlin, J. F.

2014-02-01

The selection of a suitable kinetic model to investigate the reaction rate of a contaminant with granular iron (GI) is essential to optimize the permeable reactive barrier (PRB) performance in terms of its reactivity. The newly developed Kinetic Iron Model (KIM) determines the surface rate constant (k) and sorption parameters (Cmax &J) which were not possible to uniquely identify previously. The code was written in Visual Basic (VBA), within Microsoft Excel, was adapted from earlier command line FORTRAN codes, BEARPE and KIMPE. The program is organized with several user interface screens (UserForms) that guide the user step by step through the analysis. BEARKIMPE-2 uses a non-linear optimization algorithm to calculate transport and chemical kinetic parameters. Both reactive and non-reactive sites are considered. A demonstration of the functionality of BEARKIMPE-2, with three nitroaromatic compounds showed that the differences in reaction rates for these compounds could be attributed to differences in their sorption behavior rather than their propensities to accept electrons in the reduction process.

Extension of the energy range of experimental activation cross-sections data of deuteron induced nuclear reactions on indium up to 50MeV.

PubMed

Tárkányi, F; Ditrói, F; Takács, S; Hermanne, A; Ignatyuk, A V

2015-11-01

The energy range of our earlier measured activation cross-sections data of longer-lived products of deuteron induced nuclear reactions on indium were extended from 40MeV up to 50MeV. The traditional stacked foil irradiation technique and non-destructive gamma spectrometry were used. No experimental data were found in literature for this higher energy range. Experimental cross-sections for the formation of the radionuclides (113,110)Sn, (116m,115m,114m,113m,111,110g,109)In and (115)Cd are reported in the 37-50MeV energy range, for production of (110)Sn and (110g,109)In these are the first measurements ever. The experimental data were compared with the results of cross section calculations of the ALICE and EMPIRE nuclear model codes and of the TALYS 1.6 nuclear model code as listed in the on-line library TENDL-2014. Copyright © 2015 Elsevier Ltd. All rights reserved.

Orion Service Module Reaction Control System Plume Impingement Analysis Using PLIMP/RAMP2

NASA Technical Reports Server (NTRS)

Wang, Xiao-Yen J.; Gati, Frank; Yuko, James R.; Motil, Brian J.; Lumpkin, Forrest E.

2009-01-01

The Orion Crew Exploration Vehicle Service Module Reaction Control System engine plume impingement was computed using the plume impingement program (PLIMP). PLIMP uses the plume solution from RAMP2, which is the refined version of the reacting and multiphase program (RAMP) code. The heating rate and pressure (force and moment) on surfaces or components of the Service Module were computed. The RAMP2 solution of the flow field inside the engine and the plume was compared with those computed using GASP, a computational fluid dynamics code, showing reasonable agreement. The computed heating rate and pressure using PLIMP were compared with the Reaction Control System plume model (RPM) solution and the plume impingement dynamics (PIDYN) solution. RPM uses the GASP-based plume solution, whereas PIDYN uses the SCARF plume solution. Three sets of the heating rate and pressure solutions agree well. Further thermal analysis on the avionic ring of the Service Module showed that thermal protection is necessary because of significant heating from the plume.

Special features of isomeric ratios in nuclear reactions induced by various projectile particles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Danagulyan, A. S.; Hovhannisyan, G. H., E-mail: hov-gohar@ysu.am; Bakhshiyan, T. M.

2016-05-15

Calculations for (p, n) and (α, p3n) reactions were performed with the aid of the TALYS-1.4 code. Reactions in which the mass numbers of target and product nuclei were identical were examined in the range of A = 44–124. Excitation functions were obtained for product nuclei in ground and isomeric states, and isomeric ratios were calculated. The calculated data reflect well the dependence of the isomeric ratios on the projectile type. A comparison of the calculated and experimental data reveals, that, for some nuclei in a high-spin state, the calculated data fall greatly short of their experimental counterparts. These discrepanciesmore » may be due to the presence of high-spin yrast states and rotational bands in these nuclei. Calculations involving various level-density models included in the TALYS-1.4 code with allowance for the enhancement of collective effects do not remove the discrepancies in the majority of cases.« less

Simulation of the detonation process of an ammonium nitrate based emulsion explosive using the Lee-Tarver reactive flow model

NASA Astrophysics Data System (ADS)

Ribeiro, Jose; Silva, Cristovao; Mendes, Ricardo; Plaksin, Igor; Campos, Jose

2011-06-01

The use of emulsion explosives [EEx] for processing materials (compaction, welding and forming) requires the ability to perform detailed simulations of its detonation process [DP]. Detailed numerical simulations of the DP of this kind of explosives, characterized by having a finite reaction zone thickness, are thought to be suitable performed using the Lee-Tarver reactive flow model. In this work a real coded genetic algorithm methodology was used to estimate the 15 parameters of the reaction rate equation [RRE] of that model for a particular EEx. This methodology allows, in a single optimization procedure, using only one experimental result and without the need of any starting solution, to seek for the 15 parameters of the RRE that fit the numerical to the experimental results. Mass averaging and the Plate-Gap Model have been used for the determination of the shock data used in the unreacted explosive JWL EoS assessment and the thermochemical code THOR retrieved the data used in the detonation products JWL EoS assessment. The obtained parameters allow a good description of the experimental data and show some peculiarities arising from the intrinsic nature of this kind of composite explosive.

Spin distributions and cross sections of evaporation residues in the 28Si+176Yb reaction

NASA Astrophysics Data System (ADS)

Sudarshan, K.; Tripathi, R.; Sodaye, S.; Sharma, S. K.; Pujari, P. K.; Gehlot, J.; Madhavan, N.; Nath, S.; Mohanto, G.; Mukul, I.; Jhingan, A.; Mazumdar, I.

2017-02-01

Background: Non-compound-nucleus fission in the preactinide region has been an active area of investigation in the recent past. Based on the measurements of fission-fragment mass distributions in the fission of 202Po, populated by reactions with varying entrance channel mass asymmetry, the onset of non-compound-nucleus fission was proposed to be around ZpZt˜1000 [Phys. Rev. C 77, 024606 (2008), 10.1103/PhysRevC.77.024606], where Zp and Zt are the projectile and target proton numbers, respectively. Purpose: The present paper is aimed at the measurement of cross sections and spin distributions of evaporation residues in the 28Si+176Yb reaction (ZpZt=980 ) to investigate the fusion hindrance which, in turn, would give information about the contribution from non-compound-nucleus fission in this reaction. Method: Evaporation-residue cross sections were measured in the beam energy range of 129-166 MeV using the hybrid recoil mass analyzer (HYRA) operated in the gas-filled mode. Evaporation-residue cross sections were also measured by the recoil catcher technique followed by off-line γ -ray spectrometry at few intermediate energies. γ -ray multiplicities of evaporation residues were measured to infer about their spin distribution. The measurements were carried out using NaI(Tl) detector-based 4π-spin spectrometer from the Tata Institute of Fundamental Research, Mumbai, coupled to the HYRA. Results: Evaporation-residue cross sections were significantly lower compared to those calculated using the statistical model code pace2 [Phys. Rev. C 21, 230 (1980), 10.1103/PhysRevC.21.230] with the coupled-channel fusion model code ccfus [Comput. Phys. Commun. 46, 187 (1987), 10.1016/0010-4655(87)90045-2] at beam energies close to the entrance channel Coulomb barrier. At higher beam energies, experimental cross sections were close to those predicted by the model. Average γ -ray multiplicities or angular momentum values of evaporation residues were in agreement with the calculations of the code ccfus + pace2 within the experimental uncertainties at all the beam energies. Conclusions: Deviation of evaporation-residue cross sections from the "fusion + statistical model" predictions at beam energies close to the entrance channel Coulomb barrier indicates fusion hindrance at these beam energies which would lead to non-compound-nucleus fission. However, reasonable agreement of average angular momentum values of evaporation residues at these beam energies with those calculated using the coupled-channel fusion model with the statistical model codes ccfus + pace2 suggests that fusion suppression at beam energies close to the entrance channel Coulomb barrier where populated l waves are low is not l dependent.

A Dynamic/Anisotropic Low Earth Orbit (LEO) Ionizing Radiation Model

NASA Technical Reports Server (NTRS)

Badavi, Francis F.; West, Katie J.; Nealy, John E.; Wilson, John W.; Abrahms, Briana L.; Luetke, Nathan J.

2006-01-01

The International Space Station (ISS) provides the proving ground for future long duration human activities in space. Ionizing radiation measurements in ISS form the ideal tool for the experimental validation of ionizing radiation environmental models, nuclear transport code algorithms, and nuclear reaction cross sections. Indeed, prior measurements on the Space Transportation System (STS; Shuttle) have provided vital information impacting both the environmental models and the nuclear transport code development by requiring dynamic models of the Low Earth Orbit (LEO) environment. Previous studies using Computer Aided Design (CAD) models of the evolving ISS configurations with Thermo Luminescent Detector (TLD) area monitors, demonstrated that computational dosimetry requires environmental models with accurate non-isotropic as well as dynamic behavior, detailed information on rack loading, and an accurate 6 degree of freedom (DOF) description of ISS trajectory and orientation.

Mesoscopic-microscopic spatial stochastic simulation with automatic system partitioning.

PubMed

Hellander, Stefan; Hellander, Andreas; Petzold, Linda

2017-12-21

The reaction-diffusion master equation (RDME) is a model that allows for efficient on-lattice simulation of spatially resolved stochastic chemical kinetics. Compared to off-lattice hard-sphere simulations with Brownian dynamics or Green's function reaction dynamics, the RDME can be orders of magnitude faster if the lattice spacing can be chosen coarse enough. However, strongly diffusion-controlled reactions mandate a very fine mesh resolution for acceptable accuracy. It is common that reactions in the same model differ in their degree of diffusion control and therefore require different degrees of mesh resolution. This renders mesoscopic simulation inefficient for systems with multiscale properties. Mesoscopic-microscopic hybrid methods address this problem by resolving the most challenging reactions with a microscale, off-lattice simulation. However, all methods to date require manual partitioning of a system, effectively limiting their usefulness as "black-box" simulation codes. In this paper, we propose a hybrid simulation algorithm with automatic system partitioning based on indirect a priori error estimates. We demonstrate the accuracy and efficiency of the method on models of diffusion-controlled networks in 3D.

Evaluation of excitation functions of proton and deuteron induced reactions on enriched tellurium isotopes with special relevance to the production of iodine-124.

PubMed

Aslam, M N; Sudár, S; Hussain, M; Malik, A A; Shah, H A; Qaim, S M

2010-09-01

Cross-section data for the production of medically important radionuclide (124)I via five proton and deuteron induced reactions on enriched tellurium isotopes were evaluated. The nuclear model codes, STAPRE, EMPIRE and TALYS, were used for consistency checks of the experimental data. Recommended excitation functions were derived using a well-defined statistical procedure. Therefrom integral yields were calculated. The various production routes of (124)I were compared. Presently the (124)Te(p,n)(124)I reaction is the method of choice; however, the (125)Te(p,2n)(124)I reaction also appears to have great potential.

Air Quality Modeling and Forecasting over the United States Using WRF-Chem

NASA Astrophysics Data System (ADS)

Boxe, C.; Hafsa, U.; Blue, S.; Emmanuel, S.; Griffith, E.; Moore, J.; Tam, J.; Khan, I.; Cai, Z.; Bocolod, B.; Zhao, J.; Ahsan, S.; Gurung, D.; Tang, N.; Bartholomew, J.; Rafi, R.; Caltenco, K.; Rivas, M.; Ditta, H.; Alawlaqi, H.; Rowley, N.; Khatim, F.; Ketema, N.; Strothers, J.; Diallo, I.; Owens, C.; Radosavljevic, J.; Austin, S. A.; Johnson, L. P.; Zavala-Gutierrez, R.; Breary, N.; Saint-Hilaire, D.; Skeete, D.; Stock, J.; Salako, O.

2016-12-01

WRF-Chem is the Weather Research and Forecasting (WRF) model coupled with Chemistry. The model simulates the emission, transport, mixing, and chemical transformation of trace gases and aerosols simultaneously with the meteorology. The model is used for investigation of regional-scale air quality, field program analysis, and cloud-scale interactions between clouds and chemistry. The development of WRF-Chem is a collaborative effort among the community led by NOAA/ESRL scientists. The Official WRF-Chem web page is located at the NOAA web site. Our model development is closely linked with both NOAA/ESRL and DOE/PNNL efforts. Description of PNNL WRF-Chem model development is located at the PNNL web site as well as the PNNL Aerosol Modeling Testbed. High school and undergraduate students, representative of academic institutions throughout USA's Tri-State Area (New York, New Jersey, Connecticut), set up WRF-Chem on CUNY CSI's High Performance Computing Center. Students learned the back-end coding that governs WRF-Chems structure and the front-end coding that displays visually specified weather simulations and forecasts. Students also investigated the impact, to select baseline simulations/forecasts, due to the reaction, NO2 + OH + M → HOONO + M (k = 9.2 × 10-12 cm3 molecule-1 s-1, Mollner et al. 2010). The reaction of OH and NO2 to form gaseous nitric acid (HONO2) is among the most influential and in atmospheric chemistry. Till a few years prior, its rate coefficient remained poorly determined under tropospheric conditions because of difficulties in making laboratory measurements at 760 torr. These activities fosters student coding competencies and deep insights into weather forecast and air quality.

Modeling of high speed chemically reacting flow-fields

NASA Technical Reports Server (NTRS)

Drummond, J. P.; Carpenter, Mark H.; Kamath, H.

1989-01-01

The SPARK3D and SPARK3D-PNS computer programs were developed to model 3-D supersonic, chemically reacting flow-fields. The SPARK3D code is a full Navier-Stokes solver, and is suitable for use in scramjet combustors and other regions where recirculation may be present. The SPARK3D-PNS is a parabolized Navier-Stokes solver and provides an efficient means of calculating steady-state combustor far-fields and nozzles. Each code has a generalized chemistry package, making modeling of any chemically reacting flow possible. Research activities by the Langley group range from addressing fundamental theoretical issues to simulating problems of practical importance. Algorithmic development includes work on higher order and upwind spatial difference schemes. Direct numerical simulations employ these algorithms to address the fundamental issues of flow stability and transition, and the chemical reaction of supersonic mixing layers and jets. It is believed that this work will lend greater insight into phenomenological model development for simulating supersonic chemically reacting flows in practical combustors. Currently, the SPARK3D and SPARK3D-PNS codes are used to study problems of engineering interest, including various injector designs and 3-D combustor-nozzle configurations. Examples, which demonstrate the capabilities of each code are presented.

Scramjet Combustor Simulations Using Reduced Chemical Kinetics for Practical Fuels

DTIC Science & Technology

2003-12-01

the aerospace industry in reducing prototype and testing costs and the time needed to bring products to market . Accurate simulation of chemical...JP-8 kinetics and soot models into the UNICORN CFD code (Montgomery et al., 2003a) NSF Phase I and II SBIRs for development of a computer-assisted...divided by diameter QSS quasi-steady state REI Reaction Engineering International UNICORN UNsteady Ignition and COmbustion with ReactioNs VULCAN Viscous Upwind aLgorithm for Complex flow ANalysis

The escape of high explosive products: An exact-solution problem for verification of hydrodynamics codes

DOE PAGES

Doebling, Scott William

2016-10-22

This paper documents the escape of high explosive (HE) products problem. The problem, first presented by Fickett & Rivard, tests the implementation and numerical behavior of a high explosive detonation and energy release model and its interaction with an associated compressible hydrodynamics simulation code. The problem simulates the detonation of a finite-length, one-dimensional piece of HE that is driven by a piston from one end and adjacent to a void at the other end. The HE equation of state is modeled as a polytropic ideal gas. The HE detonation is assumed to be instantaneous with an infinitesimal reaction zone. Viamore » judicious selection of the material specific heat ratio, the problem has an exact solution with linear characteristics, enabling a straightforward calculation of the physical variables as a function of time and space. Lastly, implementation of the exact solution in the Python code ExactPack is discussed, as are verification cases for the exact solution code.« less

Final Report for''Numerical Methods and Studies of High-Speed Reactive and Non-Reactive Flows''

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schwendeman, D W

2002-11-20

The work carried out under this subcontract involved the development and use of an adaptive numerical method for the accurate calculation of high-speed reactive flows on overlapping grids. The flow is modeled by the reactive Euler equations with an assumed equation of state and with various reaction rate models. A numerical method has been developed to solve the nonlinear hyperbolic partial differential equations in the model. The method uses an unsplit, shock-capturing scheme, and uses a Godunov-type scheme to compute fluxes and a Runge-Kutta error control scheme to compute the source term modeling the chemical reactions. An adaptive mesh refinementmore » (AMR) scheme has been implemented in order to locally increase grid resolution. The numerical method uses composite overlapping grids to handle complex flow geometries. The code is part of the ''Overture-OverBlown'' framework of object-oriented codes [1, 2], and the development has occurred in close collaboration with Bill Henshaw and David Brown, and other members of the Overture team within CASC. During the period of this subcontract, a number of tasks were accomplished, including: (1) an extension of the numerical method to handle ''ignition and grow'' reaction models and a JWL equations of state; (2) an improvement in the efficiency of the AMR scheme and the error estimator; (3) an addition of a scheme of numerical dissipation designed to suppress numerical oscillations/instabilities near expanding detonations and along grid overlaps; and (4) an exploration of the evolution to detonation in an annulus and of detonation failure in an expanding channel.« less

Reaction-diffusion systems in natural sciences and new technology transfer

NASA Astrophysics Data System (ADS)

Keller, André A.

2012-12-01

Diffusion mechanisms in natural sciences and innovation management involve partial differential equations (PDEs). This is due to their spatio-temporal dimensions. Functional semi-discretized PDEs (with lattice spatial structures or time delays) may be even more adapted to real world problems. In the modeling process, PDEs can also formalize behaviors, such as the logistic growth of populations with migration, and the adopters’ dynamics of new products in innovation models. In biology, these events are related to variations in the environment, population densities and overcrowding, migration and spreading of humans, animals, plants and other cells and organisms. In chemical reactions, molecules of different species interact locally and diffuse. In the management of new technologies, the diffusion processes of innovations in the marketplace (e.g., the mobile phone) are a major subject. These innovation diffusion models refer mainly to epidemic models. This contribution introduces that modeling process by using PDEs and reviews the essential features of the dynamics and control in biological, chemical and new technology transfer. This paper is essentially user-oriented with basic nonlinear evolution equations, delay PDEs, several analytical and numerical methods for solving, different solutions, and with the use of mathematical packages, notebooks and codes. The computations are carried out by using the software Wolfram Mathematica®7, and C++ codes.

Experimental Evaluation of Acoustic Engine Liner Models Developed with COMSOL Multiphysics

NASA Technical Reports Server (NTRS)

Schiller, Noah H.; Jones, Michael G.; Bertolucci, Brandon

2017-01-01

Accurate modeling tools are needed to design new engine liners capable of reducing aircraft noise. The purpose of this study is to determine if a commercially-available finite element package, COMSOL Multiphysics, can be used to accurately model a range of different acoustic engine liner designs, and in the process, collect and document a benchmark dataset that can be used in both current and future code evaluation activities. To achieve these goals, a variety of liner samples, ranging from conventional perforate-over-honeycomb to extended-reaction designs, were installed in one wall of the grazing flow impedance tube at the NASA Langley Research Center. The liners were exposed to high sound pressure levels and grazing flow, and the effect of the liner on the sound field in the flow duct was measured. These measurements were then compared with predictions. While this report only includes comparisons for a subset of the configurations, the full database of all measurements and predictions is available in electronic format upon request. The results demonstrate that both conventional perforate-over-honeycomb and extended-reaction liners can be accurately modeled using COMSOL. Therefore, this modeling tool can be used with confidence to supplement the current suite of acoustic propagation codes, and ultimately develop new acoustic engine liners designed to reduce aircraft noise.

Comparison of Mars Science Laboratory Reaction Control System Jet Computations With Flow Visualization and Velocimetry

NASA Technical Reports Server (NTRS)

Bathel, Brett F.; Danehy, Paul M.; Johansen, Craig T.; Ashcraft, Scott W.; Novak, Luke A.

2013-01-01

Numerical predictions of the Mars Science Laboratory reaction control system jets interacting with a Mach 10 hypersonic flow are compared to experimental nitric oxide planar laser-induced fluorescence data. The steady Reynolds Averaged Navier Stokes equations using the Baldwin-Barth one-equation turbulence model were solved using the OVERFLOW code. The experimental fluorescence data used for comparison consists of qualitative two-dimensional visualization images, qualitative reconstructed three-dimensional flow structures, and quantitative two-dimensional distributions of streamwise velocity. Through modeling of the fluorescence signal equation, computational flow images were produced and directly compared to the qualitative fluorescence data.

A multi-species reactive transport model to estimate biogeochemical rates based on single-well push-pull test data

NASA Astrophysics Data System (ADS)

Phanikumar, Mantha S.; McGuire, Jennifer T.

2010-08-01

Push-pull tests are a popular technique to investigate various aquifer properties and microbial reaction kinetics in situ. Most previous studies have interpreted push-pull test data using approximate analytical solutions to estimate (generally first-order) reaction rate coefficients. Though useful, these analytical solutions may not be able to describe important complexities in rate data. This paper reports the development of a multi-species, radial coordinate numerical model (PPTEST) that includes the effects of sorption, reaction lag time and arbitrary reaction order kinetics to estimate rates in the presence of mixing interfaces such as those created between injected "push" water and native aquifer water. The model has the ability to describe an arbitrary number of species and user-defined reaction rate expressions including Monod/Michelis-Menten kinetics. The FORTRAN code uses a finite-difference numerical model based on the advection-dispersion-reaction equation and was developed to describe the radial flow and transport during a push-pull test. The accuracy of the numerical solutions was assessed by comparing numerical results with analytical solutions and field data available in the literature. The model described the observed breakthrough data for tracers (chloride and iodide-131) and reactive components (sulfate and strontium-85) well and was found to be useful for testing hypotheses related to the complex set of processes operating near mixing interfaces.

QRAP: A numerical code for projected (Q)uasiparticle (RA)ndom (P)hase approximation

NASA Astrophysics Data System (ADS)

Samana, A. R.; Krmpotić, F.; Bertulani, C. A.

2010-06-01

A computer code for quasiparticle random phase approximation - QRPA and projected quasiparticle random phase approximation - PQRPA models of nuclear structure is explained in details. The residual interaction is approximated by a simple δ-force. An important application of the code consists in evaluating nuclear matrix elements involved in neutrino-nucleus reactions. As an example, cross sections for 56Fe and 12C are calculated and the code output is explained. The application to other nuclei and the description of other nuclear and weak decay processes are also discussed. Program summaryTitle of program: QRAP ( Quasiparticle RAndom Phase approximation) Computers: The code has been created on a PC, but also runs on UNIX or LINUX machines Operating systems: WINDOWS or UNIX Program language used: Fortran-77 Memory required to execute with typical data: 16 Mbytes of RAM memory and 2 MB of hard disk space No. of lines in distributed program, including test data, etc.: ˜ 8000 No. of bytes in distributed program, including test data, etc.: ˜ 256 kB Distribution format: tar.gz Nature of physical problem: The program calculates neutrino- and antineutrino-nucleus cross sections as a function of the incident neutrino energy, and muon capture rates, using the QRPA or PQRPA as nuclear structure models. Method of solution: The QRPA, or PQRPA, equations are solved in a self-consistent way for even-even nuclei. The nuclear matrix elements for the neutrino-nucleus interaction are treated as the beta inverse reaction of odd-odd nuclei as function of the transfer momentum. Typical running time: ≈ 5 min on a 3 GHz processor for Data set 1.

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.

Selection and Evaluation of a Real Time Monitoring System for the Bigeye Bomb Fill/Close Production Facility. Phase 2

DTIC Science & Technology

1989-06-01

and ZIP Code ) 10 SOURCE OF FUNDING NU MBERS I O KUI PROGRAM PRO ECCT TASKWOKUI E L E M E N T N O . N O .I 1 2 0 N O A 5 A C C E S S I O N N OlI I1 TITLE... source of by-products formation. Generating Data for Mathematical Modeling of Real Vapor Phase Reaction Systems (tremendously speeds multi -level, multi ...SMCC-RI1 6c AD RS(Ciry,. State, and ZIP Code ) SCRRI 7b. ADDRESS (City, State, and ZIP Code ) IA!hrueýýt Proving Ground, MD 21010-54213 a.NMOFFUNI.DNG

Exclusive data-based modeling of neutron-nuclear reactions below 20 MeV

NASA Astrophysics Data System (ADS)

Savin, Dmitry; Kosov, Mikhail

2017-09-01

We are developing CHIPS-TPT physics library for exclusive simulation of neutron-nuclear reactions below 20 MeV. Exclusive modeling reproduces each separate scattering and thus requires conservation of energy, momentum and quantum numbers in each reaction. Inclusive modeling reproduces only selected values while averaging over the others and imposes no such constraints. Therefore the exclusive modeling allows to simulate additional quantities like secondary particle correlations and gamma-lines broadening and avoid artificial fluctuations. CHIPS-TPT is based on the formerly included in Geant4 CHIPS library, which follows the exclusive approach, and extends it to incident neutrons with the energy below 20 MeV. The NeutronHP model for neutrons below 20 MeV included in Geant4 follows the inclusive approach like the well known MCNP code. Unfortunately, the available data in this energy region is mostly presented in ENDF-6 format and semi-inclusive. Imposing additional constraints on secondary particles complicates modeling but also allows to detect inconsistencies in the input data and to avoid errors that may remain unnoticed in inclusive modeling.

A Radiation Chemistry Code Based on the Green's Function of the Diffusion Equation

NASA Technical Reports Server (NTRS)

Plante, Ianik; Wu, Honglu

2014-01-01

Stochastic radiation track structure codes are of great interest for space radiation studies and hadron therapy in medicine. These codes are used for a many purposes, notably for microdosimetry and DNA damage studies. In the last two decades, they were also used with the Independent Reaction Times (IRT) method in the simulation of chemical reactions, to calculate the yield of various radiolytic species produced during the radiolysis of water and in chemical dosimeters. Recently, we have developed a Green's function based code to simulate reversible chemical reactions with an intermediate state, which yielded results in excellent agreement with those obtained by using the IRT method. This code was also used to simulate and the interaction of particles with membrane receptors. We are in the process of including this program for use with the Monte-Carlo track structure code Relativistic Ion Tracks (RITRACKS). This recent addition should greatly expand the capabilities of RITRACKS, notably to simulate DNA damage by both the direct and indirect effect.

Numerical study of shock-induced combustion in methane-air mixtures

NASA Technical Reports Server (NTRS)

Yungster, Shaye; Rabinowitz, Martin J.

1993-01-01

The shock-induced combustion of methane-air mixtures in hypersonic flows is investigated using a new reaction mechanism consisting of 19 reacting species and 52 elementary reactions. This reduced model is derived from a full kinetic mechanism via the Detailed Reduction technique. Zero-dimensional computations of several shock-tube experiments are presented first. The reaction mechanism is then combined with a fully implicit Navier-Stokes computational fluid dynamics (CFD) code to conduct numerical simulations of two-dimensional and axisymmetric shock-induced combustion experiments of stoichiometric methane-air mixtures at a Mach number of M = 6.61. Applications to the ram accelerator concept are also presented.

CFD propels NASP propulsion progress

NASA Technical Reports Server (NTRS)

Povinelli, Louis A.; Dwoyer, Douglas L.; Green, Michael J.

1990-01-01

The most complex aerothermodynamics encountered in the National Aerospace Plane (NASP) propulsion system are associated with the fuel-mixing and combustion-reaction flows of its combustor section; adequate CFD tools must be developed to model shock-wave systems, turbulent hydrogen/air mixing, flow separation, and combustion. Improvements to existing CFD codes have involved extension from two dimensions to three, as well as the addition of finite-rate hydrogen-air chemistry. A novel CFD code for the treatment of reacting flows throughout the NASP, designated GASP, uses the most advanced upwind-differencing technology.

CFD propels NASP propulsion progress

NASA Astrophysics Data System (ADS)

Povinelli, Louis A.; Dwoyer, Douglas L.; Green, Michael J.

1990-07-01

The most complex aerothermodynamics encountered in the National Aerospace Plane (NASP) propulsion system are associated with the fuel-mixing and combustion-reaction flows of its combustor section; adequate CFD tools must be developed to model shock-wave systems, turbulent hydrogen/air mixing, flow separation, and combustion. Improvements to existing CFD codes have involved extension from two dimensions to three, as well as the addition of finite-rate hydrogen-air chemistry. A novel CFD code for the treatment of reacting flows throughout the NASP, designated GASP, uses the most advanced upwind-differencing technology.

Computations in turbulent flows and off-design performance predictions for airframe-integrated scramjets

NASA Technical Reports Server (NTRS)

Goglia, G. L.; Spiegler, E.

1977-01-01

The research activity focused on two main tasks: (1) the further development of the SCRAM program and, in particular, the addition of a procedure for modeling the mechanism of the internal adjustment process of the flow, in response to the imposed thermal load across the combustor and (2) the development of a numerical code for the computation of the variation of concentrations throughout a turbulent field, where finite-rate reactions occur. The code also includes an estimation of the effect of the phenomenon called 'unmixedness'.

Simulation of large-scale rule-based models

PubMed Central

Colvin, Joshua; Monine, Michael I.; Faeder, James R.; Hlavacek, William S.; Von Hoff, Daniel D.; Posner, Richard G.

2009-01-01

Motivation: Interactions of molecules, such as signaling proteins, with multiple binding sites and/or multiple sites of post-translational covalent modification can be modeled using reaction rules. Rules comprehensively, but implicitly, define the individual chemical species and reactions that molecular interactions can potentially generate. Although rules can be automatically processed to define a biochemical reaction network, the network implied by a set of rules is often too large to generate completely or to simulate using conventional procedures. To address this problem, we present DYNSTOC, a general-purpose tool for simulating rule-based models. Results: DYNSTOC implements a null-event algorithm for simulating chemical reactions in a homogenous reaction compartment. The simulation method does not require that a reaction network be specified explicitly in advance, but rather takes advantage of the availability of the reaction rules in a rule-based specification of a network to determine if a randomly selected set of molecular components participates in a reaction during a time step. DYNSTOC reads reaction rules written in the BioNetGen language which is useful for modeling protein–protein interactions involved in signal transduction. The method of DYNSTOC is closely related to that of StochSim. DYNSTOC differs from StochSim by allowing for model specification in terms of BNGL, which extends the range of protein complexes that can be considered in a model. DYNSTOC enables the simulation of rule-based models that cannot be simulated by conventional methods. We demonstrate the ability of DYNSTOC to simulate models accounting for multisite phosphorylation and multivalent binding processes that are characterized by large numbers of reactions. Availability: DYNSTOC is free for non-commercial use. The C source code, supporting documentation and example input files are available at http://public.tgen.org/dynstoc/. Contact: dynstoc@tgen.org Supplementary information: Supplementary data are available at Bioinformatics online. PMID:19213740

Development of a Detailed Surface Chemistry Framework in DSMC

NASA Technical Reports Server (NTRS)

Swaminathan-Gopalan, K.; Borner, A.; Stephani, K. A.

2017-01-01

Many of the current direct simulation Monte Carlo (DSMC) codes still employ only simple surface catalysis models. These include only basic mechanisms such as dissociation, recombination, and exchange reactions, without any provision for adsorption and finite rate kinetics. Incorporating finite rate chemistry at the surface is increasingly becoming a necessity for various applications such as high speed re-entry flows over thermal protection systems (TPS), micro-electro-mechanical systems (MEMS), surface catalysis, etc. In the recent years, relatively few works have examined finite-rate surface reaction modeling using the DSMC method.In this work, a generalized finite-rate surface chemistry framework incorporating a comprehensive list of reaction mechanisms is developed and implemented into the DSMC solver SPARTA. The various mechanisms include adsorption, desorption, Langmuir-Hinshelwood (LH), Eley-Rideal (ER), Collision Induced (CI), condensation, sublimation, etc. The approach is to stochastically model the various competing reactions occurring on a set of active sites. Both gas-surface (e.g., ER, CI) and pure-surface (e.g., LH, desorption) reaction mechanisms are incorporated. The reaction mechanisms could also be catalytic or surface altering based on the participation of the bulk-phase species (e.g., bulk carbon atoms). Marschall and MacLean developed a general formulation in which multiple phases and surface sites are used and we adopt a similar convention in the current work. Microscopic parameters of reaction probabilities (for gas-surface reactions) and frequencies (for pure-surface reactions) that are require for DSMC are computed from the surface properties and macroscopic parameters such as rate constants, sticking coefficients, etc. The energy and angular distributions of the products are decided based on the reaction type and input parameters. Thus, the user has the capability to model various surface reactions via user-specified reaction rate constants, surface properties and parameters.

Recent Improvements of Particle and Heavy Ion Transport code System: PHITS

NASA Astrophysics Data System (ADS)

Sato, Tatsuhiko; Niita, Koji; Iwamoto, Yosuke; Hashimoto, Shintaro; Ogawa, Tatsuhiko; Furuta, Takuya; Abe, Shin-ichiro; Kai, Takeshi; Matsuda, Norihiro; Okumura, Keisuke; Kai, Tetsuya; Iwase, Hiroshi; Sihver, Lembit

2017-09-01

The Particle and Heavy Ion Transport code System, PHITS, has been developed under the collaboration of several research institutes in Japan and Europe. This system can simulate the transport of most particles with energy levels up to 1 TeV (per nucleon for ion) using different nuclear reaction models and data libraries. More than 2,500 registered researchers and technicians have used this system for various applications such as accelerator design, radiation shielding and protection, medical physics, and space- and geo-sciences. This paper summarizes the physics models and functions recently implemented in PHITS, between versions 2.52 and 2.88, especially those related to source generation useful for simulating brachytherapy and internal exposures of radioisotopes.

Reactive flow model development for PBXW-126 using modern nonlinear optimization methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murphy, M.J.; Simpson, R.L.; Urtiew, P.A.

1996-05-01

The initiation and detonation behavior of PBXW-126 has been characterized and is described. PBXW-126 is a composite explosive consisting of approximately equal amounts of RDX, AP, AL, and NTO with a polyurethane binder. The three term ignition and growth of reaction model parameters (ignition+two growth terms) have been found using nonlinear optimization methods to determine the {open_quotes}best{close_quotes} set of model parameters. The ignition term treats the initiation of up to 0.5{percent} of the RDX. The first growth term in the model treats the RDX growth of reaction up to 20{percent} reacted. The second growth term treats the subsequent growth ofmore » reaction of the remaining AP/AL/NTO. The unreacted equation of state (EOS) was determined from the wave profiles of embedded gauge tests while the JWL product EOS was determined from cylinder expansion test results. The nonlinear optimization code, NLQPEB/GLO, was used to determine the {open_quotes}best{close_quotes} set of coefficients for the three term Lee-Tarver ignition and growth of reaction model. {copyright} {ital 1996 American Institute of Physics.}« less

Adaptation of multidimensional group particle tracking and particle wall-boundary condition model to the FDNS code

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.

Development of a model and computer code to describe solar grade silicon production processes. [phase changes in chemical reactors

NASA Technical Reports Server (NTRS)

Gould, R. K.

1978-01-01

Mechanisms for the SiCl4/Na and SiF4/Na reaction systems were examined. Reaction schemes which include 25 elementary reactions were formulated for each system and run to test the sensitivity of the computed concentration and temperature profiles to the values given estimated rate coefficients. It was found that, for SiCl4/Na, the rate of production of free Si is largely mixing-limited for reasonable rate coefficient estimates. For the SiF4/Na system the results indicate that the endothermicities of many of the reactions involved in producing Si from SiF4/Na cause this system to be chemistry-limited rather than mixing-limited.

Estimation of relative biological effectiveness for boron neutron capture therapy using the PHITS code coupled with a microdosimetric kinetic model.

PubMed

Horiguchi, Hironori; Sato, Tatsuhiko; Kumada, Hiroaki; Yamamoto, Tetsuya; Sakae, Takeji

2015-03-01

The absorbed doses deposited by boron neutron capture therapy (BNCT) can be categorized into four components: α and (7)Li particles from the (10)B(n, α)(7)Li reaction, 0.54-MeV protons from the (14)N(n, p)(14)C reaction, the recoiled protons from the (1)H(n, n) (1)H reaction, and photons from the neutron beam and (1)H(n, γ)(2)H 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. © The Author 2014. Published by Oxford University Press on behalf of The Japan Radiation Research Society and Japanese Society for Radiation Oncology.

Delamination modeling of laminate plate made of sublaminates

NASA Astrophysics Data System (ADS)

Kormaníková, Eva; Kotrasová, Kamila

2017-07-01

The paper presents the mixed-mode delamination of plates made of sublaminates. To this purpose an opening load mode of delamination is proposed as failure model. The failure model is implemented in ANSYS code to calculate the mixed-mode delamination response as energy release rate. The analysis is based on interface techniques. Within the interface finite element modeling there are calculated the individual components of damage parameters as spring reaction forces, relative displacements and energy release rates along the lamination front.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doebling, Scott William

This paper documents the escape of high explosive (HE) products problem. The problem, first presented by Fickett & Rivard, tests the implementation and numerical behavior of a high explosive detonation and energy release model and its interaction with an associated compressible hydrodynamics simulation code. The problem simulates the detonation of a finite-length, one-dimensional piece of HE that is driven by a piston from one end and adjacent to a void at the other end. The HE equation of state is modeled as a polytropic ideal gas. The HE detonation is assumed to be instantaneous with an infinitesimal reaction zone. Viamore » judicious selection of the material specific heat ratio, the problem has an exact solution with linear characteristics, enabling a straightforward calculation of the physical variables as a function of time and space. Lastly, implementation of the exact solution in the Python code ExactPack is discussed, as are verification cases for the exact solution code.« less

A Film Depositional Model of Permeability for Mineral Reactions in Unsaturated Media.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Freedman, Vicky L.; Saripalli, Prasad; Bacon, Diana H.

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 canmore » 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.« less

Sir John Pople, Gaussian Code, and Complex Chemical Reactions

Science.gov Websites

tool that describes the dance of molecules in chemical reactions ... . Dr. Pople was among the first to colors of light they will absorb or emit, and the pace of chemical reactions. The work culminated in a dropdown arrow Site Map A-Z Index Menu Synopsis Sir John Pople, Gaussian Code, and Complex Chemical

A unifying kinetic framework for modeling oxidoreductase-catalyzed reactions.

PubMed

Chang, Ivan; Baldi, Pierre

2013-05-15

Oxidoreductases are a fundamental class of enzymes responsible for the catalysis of oxidation-reduction reactions, crucial in most bioenergetic metabolic pathways. From their common root in the ancient prebiotic environment, oxidoreductases have evolved into diverse and elaborate protein structures with specific kinetic properties and mechanisms adapted to their individual functional roles and environmental conditions. While accurate kinetic modeling of oxidoreductases is thus important, current models suffer from limitations to the steady-state domain, lack empirical validation or are too specialized to a single system or set of conditions. To address these limitations, we introduce a novel unifying modeling framework for kinetic descriptions of oxidoreductases. The framework is based on a set of seven elementary reactions that (i) form the basis for 69 pairs of enzyme state transitions for encoding various specific microscopic intra-enzyme reaction networks (micro-models), and (ii) lead to various specific macroscopic steady-state kinetic equations (macro-models) via thermodynamic assumptions. Thus, a synergistic bridge between the micro and macro kinetics can be achieved, enabling us to extract unitary rate constants, simulate reaction variance and validate the micro-models using steady-state empirical data. To help facilitate the application of this framework, we make available RedoxMech: a Mathematica™ software package that automates the generation and customization of micro-models. The Mathematica™ source code for RedoxMech, the documentation and the experimental datasets are all available from: http://www.igb.uci.edu/tools/sb/metabolic-modeling. pfbaldi@ics.uci.edu Supplementary data are available at Bioinformatics online.

Uniform rovibrational collisional N2 bin model for DSMC, with application to atmospheric entry flows

NASA Astrophysics Data System (ADS)

Torres, E.; Bondar, Ye. A.; Magin, T. E.

2016-11-01

A state-to-state model for internal energy exchange and molecular dissociation allows for high-fidelity DSMC simulations. Elementary reaction cross sections for the N2 (v, J)+ N system were previously extracted from a quantum-chemical database, originally compiled at NASA Ames Research Center. Due to the high computational cost of simulating the full range of inelastic collision processes (approx. 23 million reactions), a coarse-grain model, called the Uniform RoVibrational Collisional (URVC) bin model can be used instead. This allows to reduce the original 9390 rovibrational levels of N2 to 10 energy bins. In the present work, this reduced model is used to simulate a 2D flow configuration, which more closely reproduces the conditions of high-speed entry into Earth's atmosphere. For this purpose, the URVC bin model had to be adapted for integration into the "Rarefied Gas Dynamics Analysis System" (RGDAS), a separate high-performance DSMC code capable of handling complex geometries and parallel computations. RGDAS was developed at the Institute of Theoretical and Applied Mechanics in Novosibirsk, Russia for use by the European Space Agency (ESA) and shares many features with the well-known SMILE code developed by the same group. We show that the reduced mechanism developed previously can be implemented in RGDAS, and the results exhibit nonequilibrium effects consistent with those observed in previous 1D-simulations.

FISPACT-II: An Advanced Simulation System for Activation, Transmutation and Material Modelling

NASA Astrophysics Data System (ADS)

Sublet, J.-Ch.; Eastwood, J. W.; Morgan, J. G.; Gilbert, M. R.; Fleming, M.; Arter, W.

2017-01-01

Fispact-II is a code system and library database for modelling activation-transmutation processes, depletion-burn-up, time dependent inventory and radiation damage source terms caused by nuclear reactions and decays. The Fispact-II code, written in object-style Fortran, follows the evolution of material irradiated by neutrons, alphas, gammas, protons, or deuterons, and provides a wide range of derived radiological output quantities to satisfy most needs for nuclear applications. It can be used with any ENDF-compliant group library data for nuclear reactions, particle-induced and spontaneous fission yields, and radioactive decay (including but not limited to TENDL-2015, ENDF/B-VII.1, JEFF-3.2, JENDL-4.0u, CENDL-3.1 processed into fine-group-structure files, GEFY-5.2 and UKDD-16), as well as resolved and unresolved resonance range probability tables for self-shielding corrections and updated radiological hazard indices. The code has many novel features including: extension of the energy range up to 1 GeV; additional neutron physics including self-shielding effects, temperature dependence, thin and thick target yields; pathway analysis; and sensitivity and uncertainty quantification and propagation using full covariance data. The latest ENDF libraries such as TENDL encompass thousands of target isotopes. Nuclear data libraries for Fispact-II are prepared from these using processing codes PREPRO, NJOY and CALENDF. These data include resonance parameters, cross sections with covariances, probability tables in the resonance ranges, PKA spectra, kerma, dpa, gas and radionuclide production and energy-dependent fission yields, supplemented with all 27 decay types. All such data for the five most important incident particles are provided in evaluated data tables. The Fispact-II simulation software is described in detail in this paper, together with the nuclear data libraries. The Fispact-II system also includes several utility programs for code-use optimisation, visualisation and production of secondary radiological quantities. Included in the paper are summaries of results from the suite of verification and validation reports available with the code.

Rule-based modeling with Virtual Cell

PubMed Central

Schaff, James C.; Vasilescu, Dan; Moraru, Ion I.; Loew, Leslie M.; Blinov, Michael L.

2016-01-01

Summary: Rule-based modeling is invaluable when the number of possible species and reactions in a model become too large to allow convenient manual specification. The popular rule-based software tools BioNetGen and NFSim provide powerful modeling and simulation capabilities at the cost of learning a complex scripting language which is used to specify these models. Here, we introduce a modeling tool that combines new graphical rule-based model specification with existing simulation engines in a seamless way within the familiar Virtual Cell (VCell) modeling environment. A mathematical model can be built integrating explicit reaction networks with reaction rules. In addition to offering a large choice of ODE and stochastic solvers, a model can be simulated using a network free approach through the NFSim simulation engine. Availability and implementation: Available as VCell (versions 6.0 and later) at the Virtual Cell web site (http://vcell.org/). The application installs and runs on all major platforms and does not require registration for use on the user’s computer. Tutorials are available at the Virtual Cell website and Help is provided within the software. Source code is available at Sourceforge. Contact: vcell_support@uchc.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:27497444

Orion Service Module Reaction Control System Plume Impingement Analysis Using PLIMP/RAMP2

NASA Technical Reports Server (NTRS)

Wang, Xiao-Yen; Lumpkin, Forrest E., III; Gati, Frank; Yuko, James R.; Motil, Brian J.

2009-01-01

The Orion Crew Exploration Vehicle Service Module Reaction Control System engine plume impingement was computed using the plume impingement program (PLIMP). PLIMP uses the plume solution from RAMP2, which is the refined version of the reacting and multiphase program (RAMP) code. The heating rate and pressure (force and moment) on surfaces or components of the Service Module were computed. The RAMP2 solution of the flow field inside the engine and the plume was compared with those computed using GASP, a computational fluid dynamics code, showing reasonable agreement. The computed heating rate and pressure using PLIMP were compared with the Reaction Control System plume model (RPM) solution and the plume impingement dynamics (PIDYN) solution. RPM uses the GASP-based plume solution, whereas PIDYN uses the SCARF plume solution. Three sets of the heating rate and pressure solutions agree well. Further thermal analysis on the avionic ring of the Service Module was performed using MSC Patran/Pthermal. The obtained temperature results showed that thermal protection is necessary because of significant heating from the plume.

Cyclotron production of 48V via natTi(d,x)48V nuclear reaction; a promising radionuclide

NASA Astrophysics Data System (ADS)

Usman, A. R.; Khandaker, M. U.; Haba, H.

2017-06-01

In this experimental work, we studied the excitation function of natTi(d,x)48V nuclear reactions from 24 MeV down to threshold energy. Natural titanium foils were arranged in the popular stacked-foil method and activated with deuteron beam generated from an AVF cyclotron at RIKEN, Wako, Japan. The emitted γ activities from the activated foils were measured using an offline γ-ray spectrometry. The present results were analyzed, compared with earlier published experimental data and also with the evaluated data of Talys code. Our new measured data agree with some of the earlier reported experimental data while a partial agreement is found with the evaluated theoretical data. In addition to the use of 48V as a beam intensity monitor, recent studies indicate its potentials as calibrating source in PET cameras and also as a (radioactive) label for medical applications. The results are also expected to further enrich the experimental database and also to play an important role in nuclear reactions model codes design.

Turbulent Mixing Chemistry in Disks

NASA Astrophysics Data System (ADS)

Semenov, D.; Wiebe, D.

2006-11-01

A gas-grain chemical model with surface reaction and 1D/2D turbulent mixing is available for protoplanetary disks and molecular clouds. Current version is based on the updated UMIST'95 database with gas-grain interactions (accretion, desorption, photoevaporation, etc.) and modified rate equation approach to surface chemistry (see also abstract for the static chemistry code).

Inventory Uncertainty Quantification using TENDL Covariance Data in Fispact-II

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eastwood, J.W.; Morgan, J.G.; Sublet, J.-Ch., E-mail: jean-christophe.sublet@ccfe.ac.uk

2015-01-15

The new inventory code Fispact-II provides predictions of inventory, radiological quantities and their uncertainties using nuclear data covariance information. Central to the method is a novel fast pathways search algorithm using directed graphs. The pathways output provides (1) an aid to identifying important reactions, (2) fast estimates of uncertainties, (3) reduced models that retain important nuclides and reactions for use in the code's Monte Carlo sensitivity analysis module. Described are the methods that are being implemented for improving uncertainty predictions, quantification and propagation using the covariance data that the recent nuclear data libraries contain. In the TENDL library, above themore » upper energy of the resolved resonance range, a Monte Carlo method in which the covariance data come from uncertainties of the nuclear model calculations is used. The nuclear data files are read directly by FISPACT-II without any further intermediate processing. Variance and covariance data are processed and used by FISPACT-II to compute uncertainties in collapsed cross sections, and these are in turn used to predict uncertainties in inventories and all derived radiological data.« less

Stochastic analog neutron transport with TRIPOLI-4 and FREYA: Bayesian uncertainty quantification for neutron multiplicity counting

DOE PAGES

Verbeke, J. M.; Petit, O.

2016-06-01

From nuclear safeguards to homeland security applications, the need for the better modeling of nuclear interactions has grown over the past decades. Current Monte Carlo radiation transport codes compute average quantities with great accuracy and performance; however, performance and averaging come at the price of limited interaction-by-interaction modeling. These codes often lack the capability of modeling interactions exactly: for a given collision, energy is not conserved, energies of emitted particles are uncorrelated, and multiplicities of prompt fission neutrons and photons are uncorrelated. Many modern applications require more exclusive quantities than averages, such as the fluctuations in certain observables (e.g., themore » neutron multiplicity) and correlations between neutrons and photons. In an effort to meet this need, the radiation transport Monte Carlo code TRIPOLI-4® was modified to provide a specific mode that models nuclear interactions in a full analog way, replicating as much as possible the underlying physical process. Furthermore, the computational model FREYA (Fission Reaction Event Yield Algorithm) was coupled with TRIPOLI-4 to model complete fission events. As a result, FREYA automatically includes fluctuations as well as correlations resulting from conservation of energy and momentum.« less

Nuclear Forensics and Radiochemistry: Reaction Networks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rundberg, Robert S.

In the intense neutron flux of a nuclear explosion the production of isotopes may occur through successive neutron induced reactions. The pathway to these isotopes illustrates both the complexity of the problem and the need for high quality nuclear data. The growth and decay of radioactive isotopes can follow a similarly complex network. The Bateman equation will be described and modified to apply to the transmutation of isotopes in a high flux reactor. A alternative model of growth and decay, the GD code, that can be applied to fission products will also be described.

Absolute cross sections of the 86Sr(α,n)89Zr reaction at energies of astrophysical interest

NASA Astrophysics Data System (ADS)

Oprea, Andreea; Glodariu, Tudor; Filipescu, Dan; Gheorghe, Ioana; Mitu, Andreea; Boromiza, Marian; Bucurescu, Dorel; Costache, Cristian; Cata-Danil, Irina; Florea, Nicoleta; Ghita, Dan Gabriel; Ionescu, Alina; Marginean, Nicolae; Marginean, Raluca; Mihai, Constantin; Mihai, Radu; Negret, Alexandru; Nita, Cristina; Olacel, Adina; Pascu, Sorin; Sotty, Cristophe; Suvaila, Rares; Stan, Lucian; Stroe, Lucian; Serban, Andreea; Stiru, Irina; Toma, Sebastian; Turturica, Andrei; Ujeniuc, Sorin

2017-09-01

Absolute cross sections for the 86Sr(α,n)89Zr reaction at energies close to the Gamow window are reported. Three thin SrF2 targets were irradiated using the 9 MV Tandem facility in IFIN-HH Bucharest that delivered α beams for the activation process. Two high-purity Germanium detectors were used to measure the induced activity of 89Zr in a low background environment. The experimental results are in very good agreement with Hauser-Feshbach statistical model calculations performed with the TALYS code.

Extension of a Kinetic Approach to Chemical Reactions to Electronic Energy Levels and Reactions Involving Charged Species with Application to DSMC Simulations

NASA Technical Reports Server (NTRS)

Liechty, Derek S.

2014-01-01

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for near-equilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion.

Nuclear Energy Advanced Modeling and Simulation Waste Integrated Performance and Safety Codes (NEAMS Waste IPSC).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schultz, Peter Andrew

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 atomicmore » 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.« less

Noise induced phenomena in combustion

NASA Astrophysics Data System (ADS)

Liu, Hongliang

Quantitative models of combustion usually consist of systems of deterministic differential equations. However, there are reasons to suspect that noise may have a significant influence. In this thesis, our primary objective is to study the effect of noise on measurable quantities in the combustion process. Our first study involves combustion in a homogeneous gas. With a one step reaction model, we analytically estimate the requirements under which noise is important to create significant differences. Our simulation shows that a bi-modality phenomenon appears when appropriate parameters are applied, which agrees with our analytical result. Our second study involves steady planar flames. We use a relatively complete chemical model of the H2/air reaction system, which contains all eight reactive species (H2, O2, H, O, OH, H2O, HO2, H2O2) and N2. Our mathematical model for this system is a reacting flow model. We derive noise terms related to transport processes by a method advocated by Landau & Lifshitz, and we also derive noise terms related to chemical reactions. We develop a code to simulate this system. The numerical implementation relies on a good Riemann solver, suitable initial and boundary conditions, and so on. We also implement a code on a continuation method, which not only can be used to study approximate properties of laminar flames under deterministic governing equations, but also eliminates the difficulty of providing a suitable initial condition for governing equations with noise. With numerical experiments, we find the difference of flame speed exist when the noise is turned on or off although it is small when compared with the influence of other parameters, for example, the equivalence ratio. It will be a starting point for further studies to include noise in combustion.

Propagation of Reactions in Thermally-damaged PBX-9501

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tringe, J W; Glascoe, E A; Kercher, J R

A thermally-initiated explosion in PBX-9501 (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) is observed in situ by flash x-ray imaging, and modeled with the LLNL multi-physics arbitrary-Lagrangian-Eulerian code ALE3D. The containment vessel deformation provides a useful estimate of the reaction pressure at the time of the explosion, which we calculate to be in the range 0.8-1.4 GPa. Closely-coupled ALE3D simulations of these experiments, utilizing the multi-phase convective burn model, provide detailed predictions of the reacted mass fraction and deflagration front acceleration. During the preinitiation heating phase of these experiments, the solid HMX portion of the PBX-9501 undergoes a {beta}-phase to {delta}-phase transition which damages the explosivemore » and induces porosity. The multi-phase convective burn model results demonstrate that damaged particle size and pressure are critical for predicting reaction speed and violence. In the model, energetic parameters are taken from LLNL's thermochemical-kinetics code Cheetah and burn rate parameters from Son et al. (2000). Model predictions of an accelerating deflagration front are in qualitative agreement with the experimental images assuming a mode particle diameter in the range 300-400 {micro}m. There is uncertainty in the initial porosity caused by thermal damage of PBX-9501 and, thus, the effective surface area for burning. To better understand these structures, we employ x-ray computed tomography (XRCT) to examine the microstructure of PBX-9501 before and after thermal damage. Although lack of contrast between grains and binder prevents the determination of full grain size distribution in this material, there are many domains visible in thermally damaged PBX-9501 with diameters in the 300-400 {micro}m range.« less

Coupled-channel analyses on 16O + 147,148,150,152,154Sm heavy-ion fusion reactions

NASA Astrophysics Data System (ADS)

Erol, Burcu; Yılmaz, Ahmet Hakan

2018-02-01

Heavy-ion collisons are typically characterized by the presence of many open reaction channels. In the energies around the Coulomb barrier, the main processes are elastic scattering, inelastic excitations of low-lying modes and fusion operations of one or two nuclei. The fusion process is generally defined as the effect of one-dimensional barrier penetration model, taking scattering potential as the sum of Coulomb and proximity potential. We have performed heay-ion fusion reactions with coupled-channel (CC) calculations. Coupled-channel formalism is carried out under barrier energy in heavy-ion fusion reactions. In this work fusion cross sections have been calculated and analyzed in detail for the five systems 16O + 147,148,150,152,154sm in the framework of coupled-channel approach (using the codes CCFUS and CCDEF) and Wong Formula. Calculated results are compared with experimental data, CC calculations using code CCFULL and with the cross section datas taken from `nrv'. CCDEF, CCFULL and Wong Formula explains the fusion reactions of heavy-ions very well, while using the scattering potential as WOODS-SAXON volume potential with Akyuz-Winther parameters. It was observed that AW potential parameters are able to reproduce the experimentally observed fusion cross sections reasonably well for these systems. There is a good agreement between the calculated results with the experimental and nrv[8] results.

Evaluation of a Genome-Scale In Silico Metabolic Model for Geobacter metallireducens Using Proteomic Data from a Field Biostimulation Experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fang, Yilin; Wilkins, Michael J.; Yabusaki, Steven B.

2012-12-12

Biomass and shotgun global proteomics data that reflected relative protein abundances from samples collected during the 2008 experiment at the U.S. Department of Energy Integrated Field-Scale Subsurface Research Challenge site in Rifle, Colorado, provided an unprecedented opportunity to validate a genome-scale metabolic model of Geobacter metallireducens and assess its performance with respect to prediction of metal reduction, biomass yield, and growth rate under dynamic field conditions. Reconstructed from annotated genomic sequence, biochemical, and physiological data, the constraint-based in silico model of G. metallireducens relates an annotated genome sequence to the physiological functions with 697 reactions controlled by 747 enzyme-coding genes.more » Proteomic analysis showed that 180 of the 637 G. metallireducens proteins detected during the 2008 experiment were associated with specific metabolic reactions in the in silico model. When the field-calibrated Fe(III) terminal electron acceptor process reaction in a reactive transport model for the field experiments was replaced with the genome-scale model, the model predicted that the largest metabolic fluxes through the in silico model reactions generally correspond to the highest abundances of proteins that catalyze those reactions. Central metabolism predicted by the model agrees well with protein abundance profiles inferred from proteomic analysis. Model discrepancies with the proteomic data, such as the relatively low fluxes through amino acid transport and metabolism, revealed pathways or flux constraints in the in silico model that could be updated to more accurately predict metabolic processes that occur in the subsurface environment.« less

Extended optical model for fission

DOE PAGES

Sin, M.; Capote, R.; Herman, M. W.; ...

2016-03-07

A comprehensive formalism to calculate fission cross sections based on the extension of the optical model for fission is presented. It can be used for description of nuclear reactions on actinides featuring multi-humped fission barriers with partial absorption in the wells and direct transmission through discrete and continuum fission channels. The formalism describes the gross fluctuations observed in the fission probability due to vibrational resonances, and can be easily implemented in existing statistical reaction model codes. The extended optical model for fission is applied for neutron induced fission cross-section calculations on 234,235,238U and 239Pu targets. A triple-humped fission barrier ismore » used for 234,235U(n,f), while a double-humped fission barrier is used for 238U(n,f) and 239Pu(n,f) reactions as predicted by theoretical barrier calculations. The impact of partial damping of class-II/III states, and of direct transmission through discrete and continuum fission channels, is shown to be critical for a proper description of the measured fission cross sections for 234,235,238U(n,f) reactions. The 239Pu(n,f) reaction can be calculated in the complete damping approximation. Calculated cross sections for 235,238U(n,f) and 239Pu(n,f) reactions agree within 3% with the corresponding cross sections derived within the Neutron Standards least-squares fit of available experimental data. Lastly, the extended optical model for fission can be used for both theoretical fission studies and nuclear data evaluation.« less

Development of tools and techniques for momentum compression of fast rare isotopes

DOE Office of Scientific and Technical Information (OSTI.GOV)

David J. Morrissey; Bradley M. Sherrill; Oleg Tarasov

2010-11-21

As part of our past research and development work, we have created and developed the LISE++ simulation code [Tar04, Tar08]. The LISE++ package was significantly extended with the addition of a Monte Carlo option that includes an option for calculating ion trajectories using a Taylor-series expansion up to fifth order, and implementation of the MOTER Monte Carlo code [Kow87] for ray tracing of the ions into the suite of LISE++ codes. The MOTER code was rewritten from FORTRAN into C++ and transported to the MS-Windows operating system. Extensive work went into the creation of a user-friendly interface for the code.more » An example of the graphical user interface created for the MOTER code is shown in the left panel of Figure 1 and the results of a typical calculation for the trajectories of particles that pass through the A1900 fragment separator are shown in the right panel. The MOTER code is presently included as part of the LISE++ package for downloading without restriction by the worldwide community. The LISE++ was extensively developed and generalized to apply to any projectile fragment separator during the early phase of this grant. In addition to the inclusion of the MOTER code, other important additions to the LISE++ code made during FY08/FY09 are listed. The LISE++ is distributed over the web (http://groups.nscl.msu.edu/lise ) and is available without charge to anyone by anonymous download, thus, the number of individual users is not recorded. The number of 'hits' on the servers that provide the LISE++ code is shown in Figure 3 for the last eight calendar years (left panel) along with the country from the IP address (right panel). The data show an increase in web-activity with the release of the new version of the program during the grant period and a worldwide impact. An important part of the proposed work carried out during FY07, FY08 and FY09 by a graduate student in the MSU Physics program was to benchmark the codes by comparison of detailed measurements to the LISE++ predictions. A large data set was obtained for fission fragments from the reaction of 238U ions at 81 MeV/u in a 92 mg/cm2 beryllium target with the A1900 projectile fragment separator. The data were analyzed and form the bulk of a Ph.D. dissertation that is nearing completion. The rich data set provides a number of benchmarks for the improved LISE++ code and only a few examples can be shown here. The primary information obtained from the measurements is the yield of the products as a function of mass, charge and momentum. Examples of the momentum distributions of individually identified fragments can be seen in Figures 2 and 4 along with comparisons to the predicted distributions. The agreement is remarkably good and indicates the general validity of the model of the nuclear reactions producing these fragments and of the higher order transmission calculations in the LISE++ code. The momentum distributions were integrated to provide the cross sections for the individual isotopes. As shown in Figure 5, there is good agreement with the model predictions although the observed cross sections are a factor of five or so higher in this case. Other comparisons of measured production cross sections from abrasion-fission reactions have been published by our group working at the NSCL during this period [Fol09] and through our collaboration with Japanese researchers working at RIKEN with the BigRIPS separator [Ohn08, Ohn10]. The agreement of the model predictions with the data obtained with two different fragment separators is very good and indicates the usefulness of the new LISE++ code.« less

How to Use Benchmark and Cross-section Studies to Improve Data Libraries and Models

NASA Astrophysics Data System (ADS)

Wagner, V.; Suchopár, M.; Vrzalová, J.; Chudoba, P.; Svoboda, O.; Tichý, P.; Krása, A.; Majerle, M.; Kugler, A.; Adam, J.; Baldin, A.; Furman, W.; Kadykov, M.; Solnyshkin, A.; Tsoupko-Sitnikov, S.; Tyutyunikov, S.; Vladimirovna, N.; Závorka, L.

2016-06-01

Improvements of the Monte Carlo transport codes and cross-section libraries are very important steps towards usage of the accelerator-driven transmutation systems. We have conducted a lot of benchmark experiments with different set-ups consisting of lead, natural uranium and moderator irradiated by relativistic protons and deuterons within framework of the collaboration “Energy and Transmutation of Radioactive Waste”. Unfortunately, the knowledge of the total or partial cross-sections of important reactions is insufficient. Due to this reason we have started extensive studies of different reaction cross-sections. We measure cross-sections of important neutron reactions by means of the quasi-monoenergetic neutron sources based on the cyclotrons at Nuclear Physics Institute in Řež and at The Svedberg Laboratory in Uppsala. Measurements of partial cross-sections of relativistic deuteron reactions were the second direction of our studies. The new results obtained during last years will be shown. Possible use of these data for improvement of libraries, models and benchmark studies will be discussed.

SURFACE CHEMKIN-III: A Fortran package for analyzing heterogeneous chemical kinetics at a solid-surface - gas-phase interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Coltrin, M.E.; Kee, R.J.; Rupley, F.M.

1996-05-01

This document is the user`s manual for the SURFACE CHEMKIN-III package. Together with CHEMKIN-III, this software facilitates the formation, solution, and interpretation of problems involving elementary heterogeneous and gas-phase chemical kinetics in the presence of a solid surface. The package consists of two major software components: an Interpreter and a Surface Subroutine Library. The Interpreter is a program that reads a symbolic description of a user-specified chemical reaction mechanism. One output from the Interpreter is a data file that forms a link to the Surface Subroutine Library, which is a collection of about seventy modular Fortran subroutines that may bemore » called from a user`s application code to return information on chemical production rates and thermodynamic properties. This version of SURFACE CHEMKIN-III includes many modifications to allow treatment of multi-fluid plasma systems, for example modeling the reactions of highly energetic ionic species with a surface. Optional rate expressions allow reaction rates to depend upon ion energy rather than a single thermodynamic temperature. In addition, subroutines treat temperature as an array, allowing an application code to define a different temperature for each species. This version of SURFACE CHEMKIN-III allows use of real (non-integer) stoichiometric coefficients; the reaction order with respect to species concentrations can also be specified independent of the reaction`s stoichiometric coefficients. Several different reaction mechanisms can be specified in the Interpreter input file through the new construct of multiple materials.« less

Solute transport with equilibrium aqueous complexation and either sorption or ion exchange: Simulation methodology and applications

USGS Publications Warehouse

Lewis, F.M.; Voss, C.I.; Rubin, J.

1987-01-01

Methodologies that account for specific types of chemical reactions in the simulation of solute transport can be developed so they are compatible with solution algorithms employed in existing transport codes. This enables the simulation of reactive transport in complex multidimensional flow regimes, and provides a means for existing codes to account for some of the fundamental chemical processes that occur among transported solutes. Two equilibrium-controlled reaction systems demonstrate a methodology for accommodating chemical interaction into models of solute transport. One system involves the sorption of a given chemical species, as well as two aqueous complexations in which the sorbing species is a participant. The other reaction set involves binary ion exchange coupled with aqueous complexation involving one of the exchanging species. The methodology accommodates these reaction systems through the addition of nonlinear terms to the transport equations for the sorbing species. Example simulation results show (1) the effect equilibrium chemical parameters have on the spatial distributions of concentration for complexing solutes; (2) that an interrelationship exists between mechanical dispersion and the various reaction processes; (3) that dispersive parameters of the porous media cannot be determined from reactive concentration distributions unless the reaction is accounted for or the influence of the reaction is negligible; (4) how the concentration of a chemical species may be significantly affected by its participation in an aqueous complex with a second species which also sorbs; and (5) that these coupled chemical processes influencing reactive transport can be demonstrated in two-dimensional flow regimes. ?? 1987.

The power induced effects module: A FORTRAN code which estimates lift increments due to power induced effects for V/STOL flight

NASA Technical Reports Server (NTRS)

Sandlin, Doral R.; Howard, Kipp E.

1991-01-01

A user friendly FORTRAN code that can be used for preliminary design of V/STOL aircraft is described. The program estimates lift increments, due to power induced effects, encountered by aircraft in V/STOL flight. These lift increments are calculated using empirical relations developed from wind tunnel tests and are due to suckdown, fountain, ground vortex, jet wake, and the reaction control system. The code can be used as a preliminary design tool along with NASA Ames' Aircraft Synthesis design code or as a stand-alone program for V/STOL aircraft designers. The Power Induced Effects (PIE) module was validated using experimental data and data computed from lift increment routines. Results are presented for many flat plate models along with the McDonnell Aircraft Company's MFVT (mixed flow vectored thrust) V/STOL preliminary design and a 15 percent scale model of the YAV-8B Harrier V/STOL aircraft. Trends and magnitudes of lift increments versus aircraft height above the ground were predicted well by the PIE module. The code also provided good predictions of the magnitudes of lift increments versus aircraft forward velocity. More experimental results are needed to determine how well the code predicts lift increments as they vary with jet deflection angle and angle of attack. The FORTRAN code is provided in the appendix.

Role of nuclear reactions on stellar evolution of intermediate-mass stars

NASA Astrophysics Data System (ADS)

Möller, H.; Jones, S.; Fischer, T.; Martínez-Pinedo, G.

2018-01-01

The evolution of intermediate-mass stars (8 - 12 solar masses) represents one of the most challenging subjects in nuclear astrophysics. Their final fate is highly uncertain and strongly model dependent. They can become white dwarfs, they can undergo electron-capture or core-collapse supernovae or they might even proceed towards explosive oxygen burning and a subsequent thermonuclear explosion. We believe that an accurate description of nuclear reactions is crucial for the determination of the pre-supernova structure of these stars. We argue that due to the possible development of an oxygen-deflagration, a hydrodynamic description has to be used. We implement a nuclear reaction network with ∼200 nuclear species into the implicit hydrodynamic code AGILE. The reaction network considers all relevant nuclear electron captures and beta-decays. For selected relevant nuclear species, we include a set of updated reaction rates, for which we discuss the role for the evolution of the stellar core, at the example of selected stellar models. We find that the final fate of these intermediate-mass stars depends sensitively on the density threshold for weak processes that deleptonize the core.

Verification Test of the SURF and SURFplus Models in xRage: Part II

DOE Office of Scientific and Technical Information (OSTI.GOV)

Menikoff, Ralph

2016-06-20

The previous study used an underdriven detonation wave (steady ZND reaction zone profile followed by a scale invariant rarefaction wave) for PBX 9502 as a validation test of the implementation of the SURF and SURFplus models in the xRage code. Even with a fairly fine uniform mesh (12,800 cells for 100mm) the detonation wave profile had limited resolution due to the thin reaction zone width (0.18mm) for the fast SURF burn rate. Here we study the effect of finer resolution by comparing results of simulations with cell sizes of 8, 2 and 1 μm, which corresponds to 25, 100 andmore » 200 points within the reaction zone. With finer resolution the lead shock pressure is closer to the von Neumann spike pressure, and there is less noise in the rarefaction wave due to fluctuations within the reaction zone. As a result the average error decreases. The pointwise error is still dominated by the smearing the pressure kink in the vicinity of the sonic point which occurs at the end of the reaction zone.« less

Phase-field model for the two-phase lithiation of silicon

NASA Astrophysics Data System (ADS)

Gao, Fangliang; Hong, Wei

2016-09-01

As an ideal anode material, silicon has the highest lithium-ion capacity in theory, but the broader application is limited by the huge volumetric strain caused by lithium insertion and extraction. To better understand the physical process and to resolve the related reliability issue, enormous efforts have been made. Recent experiments observed sharp reaction fronts in both crystalline and amorphous silicon during the first lithiation half-cycle. Such a concentration profile indicates that the process is likely to be reaction limited. Based on this postulation, a phase-field model is developed and implemented into a finite-element code to simulate the coupled large inelastic deformation and motion of the reaction front in a silicon electrode. In contrast to most existing models, the model treats both volumetric and deviatoric inelastic deformation in silicon as a direct consequence of the lithiation at the reaction front. The amount of deviatoric deformation is determined by using the recently developed kinetic model of stress-induced anisotropic reaction. By considering the role of stress in the lithiation process, this model successfully recovers the self-limiting phenomenon of silicon electrodes, and relates it to the local geometry of electrodes. The model is also used to evaluate the energy-release rate of the surface crack on a spherical electrode, and the result suggests a critical size of silicon nanoparticles to avert fracture. As examples, the morphology evolution of a silicon disk and a Si nanowire during lithiation are also investigated.

Activation cross sections of the 64Ni(d,2n) reaction for the production of the medical radionuclide 64Cu

NASA Astrophysics Data System (ADS)

Hermanne, A.; Tárkányi, F.; Takács, S.; Kovalev, S. F.; Ignatyuk, A.

2007-05-01

Deuteron particle induced reactions for generation of 64Cu used in diagnostic and therapeutic nuclear medicine and its possible short lived contaminant 61Cu were investigated with the stacked foil activation technique on natural nickel targets up to Ed = 20.5 MeV. Excitation functions for the reactions 64Ni(d,2n) 64Cu and natNi(d, x) 61Cu are obtained by gamma spectroscopy and are compared with earlier literature values. Thick target yields have been deduced from the experimental cross sections and the predictive capability of the ALICE-IPPE, EMPIRE II and GNASH model codes is tested.

Activation cross-section measurement of proton induced reactions on cerium

NASA Astrophysics Data System (ADS)

Tárkányi, F.; Hermanne, A.; Ditrói, F.; Takács, S.; Spahn, I.; Spellerberg, S.

2017-12-01

In the framework of a systematic study of proton induced nuclear reactions on lanthanides we have measured the excitation functions on natural cerium for the production of 142,139,138m,137Pr, 141,139,137m,137g,135Ce and 133La up to 65 MeV proton energy using the activation method with stacked-foil irradiation technique and high-resolution γ-ray spectrometry. The cross-sections of the investigated reactions were compared with the data retrieved from the TENDL-2014 and TENDL-2015 libraries, based on the latest version of the TALYS code system. No earlier experimental data were found in the literature. The measured cross-section data are important for further improvement of nuclear reaction models and for practical applications in nuclear medicine, other labeling and activation studies.

Application of a Java-based, univel geometry, neutral particle Monte Carlo code to the searchlight problem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Charles A. Wemple; Joshua J. Cogliati

2005-04-01

A univel geometry, neutral particle Monte Carlo transport code, written entirely in the Java programming language, is under development for medical radiotherapy applications. The code uses ENDF-VI based continuous energy cross section data in a flexible XML format. Full neutron-photon coupling, including detailed photon production and photonuclear reactions, is included. Charged particle equilibrium is assumed within the patient model so that detailed transport of electrons produced by photon interactions may be neglected. External beam and internal distributed source descriptions for mixed neutron-photon sources are allowed. Flux and dose tallies are performed on a univel basis. A four-tap, shift-register-sequence random numbermore » generator is used. Initial verification and validation testing of the basic neutron transport routines is underway. The searchlight problem was chosen as a suitable first application because of the simplicity of the physical model. Results show excellent agreement with analytic solutions. Computation times for similar numbers of histories are comparable to other neutron MC codes written in C and FORTRAN.« less

GLSENS: A Generalized Extension of LSENS Including Global Reactions and Added Sensitivity Analysis for the Perfectly Stirred Reactor

NASA Technical Reports Server (NTRS)

Bittker, David A.

1996-01-01

A generalized version of the NASA Lewis general kinetics code, LSENS, is described. The new code allows the use of global reactions as well as molecular processes in a chemical mechanism. The code also incorporates the capability of performing sensitivity analysis calculations for a perfectly stirred reactor rapidly and conveniently at the same time that the main kinetics calculations are being done. The GLSENS code has been extensively tested and has been found to be accurate and efficient. Nine example problems are presented and complete user instructions are given for the new capabilities. This report is to be used in conjunction with the documentation for the original LSENS code.

A computer program incorporating Pitzer's equations for calculation of geochemical reactions in brines

USGS Publications Warehouse

Plummer, Niel; Parkhurst, D.L.; Fleming, G.W.; Dunkle, S.A.

1988-01-01

The program named PHRQPITZ is a computer code capable of making geochemical calculations in brines and other electrolyte solutions to high concentrations using the Pitzer virial-coefficient approach for activity-coefficient corrections. Reaction-modeling capabilities include calculation of (1) aqueous speciation and mineral-saturation index, (2) mineral solubility, (3) mixing and titration of aqueous solutions, (4) irreversible reactions and mineral water mass transfer, and (5) reaction path. The computed results for each aqueous solution include the osmotic coefficient, water activity , mineral saturation indices, mean activity coefficients, total activity coefficients, and scale-dependent values of pH, individual-ion activities and individual-ion activity coeffients , and scale-dependent values of pH, individual-ion activities and individual-ion activity coefficients. A data base of Pitzer interaction parameters is provided at 25 C for the system: Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O, and extended to include largely untested literature data for Fe(II), Mn(II), Sr, Ba, Li, and Br with provision for calculations at temperatures other than 25C. An extensive literature review of published Pitzer interaction parameters for many inorganic salts is given. Also described is an interactive input code for PHRQPITZ called PITZINPT. (USGS)

Transient Macroscopic Chemistry in the DSMC Method

NASA Astrophysics Data System (ADS)

Goldsworthy, M. J.; Macrossan, M. N.; Abdel-Jawad, M.

2008-12-01

In the Direct Simulation Monte Carlo method, a combination of statistical and deterministic procedures applied to a finite number of `simulator' particles are used to model rarefied gas-kinetic processes. Traditionally, chemical reactions are modelled using information from specific colliding particle pairs. In the Macroscopic Chemistry Method (MCM), the reactions are decoupled from the specific particle pairs selected for collisions. Information from all of the particles within a cell is used to determine a reaction rate coefficient for that cell. MCM has previously been applied to steady flow DSMC simulations. Here we show how MCM can be used to model chemical kinetics in DSMC simulations of unsteady flow. Results are compared with a collision-based chemistry procedure for two binary reactions in a 1-D unsteady shock-expansion tube simulation and during the unsteady development of 2-D flow through a cavity. For the shock tube simulation, close agreement is demonstrated between the two methods for instantaneous, ensemble-averaged profiles of temperature and species mole fractions. For the cavity flow, a high degree of thermal non-equilibrium is present and non-equilibrium reaction rate correction factors are employed in MCM. Very close agreement is demonstrated for ensemble averaged mole fraction contours predicted by the particle and macroscopic methods at three different flow-times. A comparison of the accumulated number of net reactions per cell shows that both methods compute identical numbers of reaction events. For the 2-D flow, MCM required similar CPU and memory resources to the particle chemistry method. The Macroscopic Chemistry Method is applicable to any general DSMC code using any viscosity or non-reacting collision models and any non-reacting energy exchange models. MCM can be used to implement any reaction rate formulations, whether these be from experimental or theoretical studies.

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.

Predictions of the residue cross-sections for the elements Z = 113 and Z = 114

NASA Astrophysics Data System (ADS)

Bouriquet, B.; Abe, Y.; Kosenko, G.

2004-10-01

A good reproduction of experimental excitation functions is obtained for the 1 n reactions producing the elements with Z = 108, 110, 111 and 112 by the combined usage of the two-step model for fusion and the statistical decay code KEWPIE. Furthermore, the model provides reliable predictions of productions of the elements with Z = 113 and Z = 114 which will be a useful guide for plannings of experiments.

Extension of the BRYNTRN code to monoenergetic light ion beams

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.; Wilson, John W.; Badavi, Francis F.

1994-01-01

A monoenergetic version of the BRYNTRN transport code is extended to beam transport of light ions (H-2, H-3, He-3, and He-4) in shielding materials (thick targets). The redistribution of energy in nuclear reactions is included in transport solutions that use nuclear fragmentation models. We also consider an equilibrium target-fragment spectrum for nuclei with mass number greater than four to include target fragmentation effects in the linear energy transfer (LET) spectrum. Illustrative results for water and aluminum shielding, including energy and LET spectra, are discussed for high-energy beams of H-2 and He-4.

Determination of the cross section for (n,p) and (n,α) reactions on (165)Ho at 13.5 and 14.8MeV.

PubMed

Luo, Junhua; An, Li; Jiang, Li; He, Long

2015-04-01

Activation cross-sections for the (165)Ho(n,p)(165)Dy and (165)Ho(n,α)(162)Tb reactions were measured by means of the activation method at 13.5 and 14.8MeV, to resolve inconsistencies in existing data. A neutron beam produced via the (3)H(d,n)(4)He reaction was used. Statistical model calculations were performed using the nuclear-reaction codes EMPIRE-3.2 Malta and TALYS-1.6 with default parameters, at neutron energies varying from the reaction threshold to 20MeV. Results are also discussed and compared with some corresponding values found in the literature. The calculational results on the (165)Ho(n,α)(162)Tb reaction agreed fairly well with experimental data, but there were large discrepancies in the results for the (165)Ho(n,p)(165)Dy reaction. Copyright © 2015 Elsevier Ltd. All rights reserved.

Computational Thermodynamics of Materials Zi-Kui Liu and Yi Wang

DOE Office of Scientific and Technical Information (OSTI.GOV)

Devanathan, Ram

This authoritative volume introduces the reader to computational thermodynamics and the use of this approach to the design of material properties by tailoring the chemical composition. The text covers applications of this approach, introduces the relevant computational codes, and offers exercises at the end of each chapter. The book has nine chapters and two appendices that provide background material on computer codes. Chapter 1 covers the first and second laws of thermodynamics, introduces the spinodal as the limit of stability, and presents the Gibbs-Duhem equation. Chapter 2 focuses on the Gibbs energy function. Starting with a homogeneous system with amore » single phase, the authors proceed to phases with variable compositions, and polymer blends. The discussion includes the contributions of external electric and magnetic fields to the Gibbs energy. Chapter 3 deals with phase equilibria in heterogeneous systems, the Gibbs phase rule, and phase diagrams. Chapter 4 briefly covers experimental measurements of thermodynamic properties used as input for thermodynamic modeling by Calculation of Phase Diagrams (CALPHAD). Chapter 5 discusses the use of density functional theory to obtain thermochemical data and fill gaps where experimental data is missing. The reader is introduced to the Vienna Ab Initio Simulation Package (VASP) for density functional theory and the YPHON code for phonon calculations. Chapter 6 introduces the modeling of Gibbs energy of phases with the CALPHAD method. Chapter 7 deals with chemical reactions and the Ellingham diagram for metal-oxide systems and presents the calculation of the maximum reaction rate from equilibrium thermodynamics. Chapter 8 is devoted to electrochemical reactions and Pourbaix diagrams with application examples. Chapter 9 concludes this volume with the application of a model of multiple microstates to Ce and Fe3Pt. CALPHAD modeling is briefly discussed in the context of genomics of materials. The book introduces basic thermodynamic concepts clearly and directs readers to appropriate references for advanced concepts and details of software implementation. The list of references is quite comprehensive. The authors make liberal use of diagrams to illustrate key concepts. The two Appendices at the end discuss software requirements and the file structure, and present templates for special quasi-random structures. There is also a link to download pre-compiled binary files of the YPHON code for Linux or Microsoft Windows systems. The exercises at the end of the chapters assume that the reader has access to VASP, which is not freeware. Readers without access to this code can work on a limited number of exercises. However, results from other first principles codes can be organized in the YPHON format as explained in the Appendix. This book will serve as an excellent reference on computational thermodynamics and the exercises provided at the end of each chapter make it valuable as a graduate level textbook. Reviewer: Ram Devanathan is Acting Director of Earth Systems Science Division, Pacific Northwest National Laboratory, USA.« less

Gas and grain chemical composition in cold cores as predicted by the Nautilus three-phase model

NASA Astrophysics Data System (ADS)

Ruaud, Maxime; Wakelam, Valentine; Hersant, Franck

2016-07-01

We present an extended version of the two-phase gas-grain code NAUTILUS to the three-phase modelling of gas and grain chemistry of cold cores. In this model, both the mantle and the surface are considered as chemically active. We also take into account the competition among reaction, diffusion and evaporation. The model predictions are confronted to ice observations in the envelope of low-mass and massive young stellar objects as well as towards background stars. Modelled gas-phase abundances are compared to species observed towards TMC-1 (CP) and L134N dark clouds. We find that our model successfully reproduces the observed ice species. It is found that the reaction-diffusion competition strongly enhances reactions with barriers and more specifically reactions with H2, which is abundant on grains. This finding highlights the importance having a good approach to determine the abundance of H2 on grains. Consequently, it is found that the major N-bearing species on grains go from NH3 to N2 and HCN when the reaction-diffusion competition is taken into account. In the gas phase and before a few 105 yr, we find that the three-phase model does not have a strong impact on the observed species compared to the two-phase model. After this time, the computed abundances dramatically decrease due to the strong accretion on dust, which is not counterbalanced by the desorption less efficient than in the two-phase model. This strongly constrains the chemical age of cold cores to be of the order of few 105 yr.

METHES: A Monte Carlo collision code for the simulation of electron transport in low temperature plasmas

NASA Astrophysics Data System (ADS)

Rabie, M.; Franck, C. M.

2016-06-01

We present a freely available MATLAB code for the simulation of electron transport in arbitrary gas mixtures in the presence of uniform electric fields. For steady-state electron transport, the program provides the transport coefficients, reaction rates and the electron energy distribution function. The program uses established Monte Carlo techniques and is compatible with the electron scattering cross section files from the open-access Plasma Data Exchange Project LXCat. The code is written in object-oriented design, allowing the tracing and visualization of the spatiotemporal evolution of electron swarms and the temporal development of the mean energy and the electron number due to attachment and/or ionization processes. We benchmark our code with well-known model gases as well as the real gases argon, N2, O2, CF4, SF6 and mixtures of N2 and O2.

Premotor neural correlates of predictive motor timing for speech production and hand movement: evidence for a temporal predictive code in the motor system.

PubMed

Johari, Karim; Behroozmand, Roozbeh

2017-05-01

The predictive coding model suggests that neural processing of sensory information is facilitated for temporally-predictable stimuli. This study investigated how temporal processing of visually-presented sensory cues modulates movement reaction time and neural activities in speech and hand motor systems. Event-related potentials (ERPs) were recorded in 13 subjects while they were visually-cued to prepare to produce a steady vocalization of a vowel sound or press a button in a randomized order, and to initiate the cued movement following the onset of a go signal on the screen. Experiment was conducted in two counterbalanced blocks in which the time interval between visual cue and go signal was temporally-predictable (fixed delay at 1000 ms) or unpredictable (variable between 1000 and 2000 ms). Results of the behavioral response analysis indicated that movement reaction time was significantly decreased for temporally-predictable stimuli in both speech and hand modalities. We identified premotor ERP activities with a left-lateralized parietal distribution for hand and a frontocentral distribution for speech that were significantly suppressed in response to temporally-predictable compared with unpredictable stimuli. The premotor ERPs were elicited approximately -100 ms before movement and were significantly correlated with speech and hand motor reaction times only in response to temporally-predictable stimuli. These findings suggest that the motor system establishes a predictive code to facilitate movement in response to temporally-predictable sensory stimuli. Our data suggest that the premotor ERP activities are robust neurophysiological biomarkers of such predictive coding mechanisms. These findings provide novel insights into the temporal processing mechanisms of speech and hand motor systems.

SPECIES - EVALUATING THERMODYNAMIC PROPERTIES, TRANSPORT PROPERTIES & EQUILIBRIUM CONSTANTS OF AN 11-SPECIES AIR MODEL

NASA Technical Reports Server (NTRS)

Thompson, R. A.

1994-01-01

Accurate numerical prediction of high-temperature, chemically reacting flowfields requires a knowledge of the physical properties and reaction kinetics for the species involved in the reacting gas mixture. Assuming an 11-species air model at temperatures below 30,000 degrees Kelvin, SPECIES (Computer Codes for the Evaluation of Thermodynamic Properties, Transport Properties, and Equilibrium Constants of an 11-Species Air Model) computes values for the species thermodynamic and transport properties, diffusion coefficients and collision cross sections for any combination of the eleven species, and reaction rates for the twenty reactions normally occurring. The species represented in the model are diatomic nitrogen, diatomic oxygen, atomic nitrogen, atomic oxygen, nitric oxide, ionized nitric oxide, the free electron, ionized atomic nitrogen, ionized atomic oxygen, ionized diatomic nitrogen, and ionized diatomic oxygen. Sixteen subroutines compute the following properties for both a single species, interaction pair, or reaction, and an array of all species, pairs, or reactions: species specific heat and static enthalpy, species viscosity, species frozen thermal conductivity, diffusion coefficient, collision cross section (OMEGA 1,1), collision cross section (OMEGA 2,2), collision cross section ratio, and equilibrium constant. The program uses least squares polynomial curve-fits of the most accurate data believed available to provide the requested values more quickly than is possible with table look-up methods. The subroutines for computing transport coefficients and collision cross sections use additional code to correct for any electron pressure when working with ionic species. SPECIES was developed on a SUN 3/280 computer running the SunOS 3.5 operating system. It is written in standard FORTRAN 77 for use on any machine, and requires roughly 92K memory. The standard distribution medium for SPECIES is a 5.25 inch 360K MS-DOS format diskette. The contents of the diskettes are compressed using the PKWARE archiving tools. The utility to unarchive the files, PKUNZIP.EXE, is included. This program was last updated in 1991. SUN and SunOS are registered trademarks of Sun Microsystems, Inc.

Evaluation of a genome-scale in silico metabolic model for Geobacter metallireducens by using proteomic data from a field biostimulation experiment.

PubMed

Fang, Yilin; Wilkins, Michael J; Yabusaki, Steven B; Lipton, Mary S; Long, Philip E

2012-12-01

Accurately predicting the interactions between microbial metabolism and the physical subsurface environment is necessary to enhance subsurface energy development, soil and groundwater cleanup, and carbon management. This study was an initial attempt to confirm the metabolic functional roles within an in silico model using environmental proteomic data collected during field experiments. Shotgun global proteomics data collected during a subsurface biostimulation experiment were used to validate a genome-scale metabolic model of Geobacter metallireducens-specifically, the ability of the metabolic model to predict metal reduction, biomass yield, and growth rate under dynamic field conditions. The constraint-based in silico model of G. metallireducens relates an annotated genome sequence to the physiological functions with 697 reactions controlled by 747 enzyme-coding genes. Proteomic analysis showed that 180 of the 637 G. metallireducens proteins detected during the 2008 experiment were associated with specific metabolic reactions in the in silico model. When the field-calibrated Fe(III) terminal electron acceptor process reaction in a reactive transport model for the field experiments was replaced with the genome-scale model, the model predicted that the largest metabolic fluxes through the in silico model reactions generally correspond to the highest abundances of proteins that catalyze those reactions. Central metabolism predicted by the model agrees well with protein abundance profiles inferred from proteomic analysis. Model discrepancies with the proteomic data, such as the relatively low abundances of proteins associated with amino acid transport and metabolism, revealed pathways or flux constraints in the in silico model that could be updated to more accurately predict metabolic processes that occur in the subsurface environment.

Application of global kinetic models to HMX beta-delta transition and cookoff processes.

PubMed

Wemhoff, Aaron P; Burnham, Alan K; Nichols, Albert L

2007-03-08

The reduction of the number of reactions in kinetic models for both the HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) beta-delta phase transition and thermal cookoff provides an attractive alternative to traditional multi-stage kinetic models due to reduced calibration effort requirements. In this study, we use the LLNL code ALE3D to provide calibrated kinetic parameters for a two-reaction bidirectional beta-delta HMX phase transition model based on Sandia instrumented thermal ignition (SITI) and scaled thermal explosion (STEX) temperature history curves, and a Prout-Tompkins cookoff model based on one-dimensional time to explosion (ODTX) data. Results show that the two-reaction bidirectional beta-delta transition model presented here agrees as well with STEX and SITI temperature history curves as a reversible four-reaction Arrhenius model yet requires an order of magnitude less computational effort. In addition, a single-reaction Prout-Tompkins model calibrated to ODTX data provides better agreement with ODTX data than a traditional multistep Arrhenius model and can contain up to 90% fewer chemistry-limited time steps for low-temperature ODTX simulations. Manual calibration methods for the Prout-Tompkins kinetics provide much better agreement with ODTX experimental data than parameters derived from differential scanning calorimetry (DSC) measurements at atmospheric pressure. The predicted surface temperature at explosion for STEX cookoff simulations is a weak function of the cookoff model used, and a reduction of up to 15% of chemistry-limited time steps can be achieved by neglecting the beta-delta transition for this type of simulation. Finally, the inclusion of the beta-delta transition model in the overall kinetics model can affect the predicted time to explosion by 1% for the traditional multistep Arrhenius approach, and up to 11% using a Prout-Tompkins cookoff model.

Moving Towards a State of the Art Charge-Exchange Reaction Code

NASA Astrophysics Data System (ADS)

Poxon-Pearson, Terri; Nunes, Filomena; Potel, Gregory

2017-09-01

Charge-exchange reactions have a wide range of applications, including late stellar evolution, constraining the matrix elements for neutrinoless double β-decay, and exploring symmetry energy and other aspects of exotic nuclear matter. Still, much of the reaction theory needed to describe these transitions is underdeveloped and relies on assumptions and simplifications that are often extended outside of their region of validity. In this work, we have begun to move towards a state of the art charge-exchange reaction code. As a first step, we focus on Fermi transitions using a Lane potential in a few body, Distorted Wave Born Approximation (DWBA) framework. We have focused on maintaining a modular structure for the code so we can later incorporate complications such as nonlocality, breakup, and microscopic inputs. Results using this new charge-exchange code will be shown compared to the analysis in for the case of 48Ca(p,n)48Sc. This work was supported in part by the National Nuclear Security Administration under the Stewardship Science Academic Alliances program through the U.S. DOE Cooperative Agreement No. DE- FG52-08NA2855.

A Radiation Shielding Code for Spacecraft and Its Validation

NASA Technical Reports Server (NTRS)

Shinn, J. L.; Cucinotta, F. A.; Singleterry, R. C.; Wilson, J. W.; Badavi, F. F.; Badhwar, G. D.; Miller, J.; Zeitlin, C.; Heilbronn, L.; Tripathi, R. K.

2000-01-01

The HZETRN code, which uses a deterministic approach pioneered at NASA Langley Research Center, has been developed over the past decade to evaluate the local radiation fields within sensitive materials (electronic devices and human tissue) on spacecraft in the space environment. The code describes the interactions of shield materials with the incident galactic cosmic rays, trapped protons, or energetic protons from solar particle events in free space and low Earth orbit. The content of incident radiations is modified by atomic and nuclear reactions with the spacecraft and radiation shield materials. High-energy heavy ions are fragmented into less massive reaction products, and reaction products are produced by direct knockout of shield constituents or from de-excitation products. An overview of the computational procedures and database which describe these interactions is given. Validation of the code with recent Monte Carlo benchmarks, and laboratory and flight measurement is also included.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wemhoff, A P; Burnham, A K; Nichols III, A L

The reduction of the number of reactions in kinetic models for both the HMX beta-delta phase transition and thermal cookoff provides an attractive alternative to traditional multi-stage kinetic models due to reduced calibration effort requirements. In this study, we use the LLNL code ALE3D to provide calibrated kinetic parameters for a two-reaction bidirectional beta-delta HMX phase transition model based on Sandia Instrumented Thermal Ignition (SITI) and Scaled Thermal Explosion (STEX) temperature history curves, and a Prout-Tompkins cookoff model based on One-Dimensional Time to Explosion (ODTX) data. Results show that the two-reaction bidirectional beta-delta transition model presented here agrees as wellmore » with STEX and SITI temperature history curves as a reversible four-reaction Arrhenius model, yet requires an order of magnitude less computational effort. In addition, a single-reaction Prout-Tompkins model calibrated to ODTX data provides better agreement with ODTX data than a traditional multi-step Arrhenius model, and can contain up to 90% less chemistry-limited time steps for low-temperature ODTX simulations. Manual calibration methods for the Prout-Tompkins kinetics provide much better agreement with ODTX experimental data than parameters derived from Differential Scanning Calorimetry (DSC) measurements at atmospheric pressure. The predicted surface temperature at explosion for STEX cookoff simulations is a weak function of the cookoff model used, and a reduction of up to 15% of chemistry-limited time steps can be achieved by neglecting the beta-delta transition for this type of simulation. Finally, the inclusion of the beta-delta transition model in the overall kinetics model can affect the predicted time to explosion by 1% for the traditional multi-step Arrhenius approach, while up to 11% using a Prout-Tompkins cookoff model.« less

Jet-A reaction mechanism study for combustion application

NASA Technical Reports Server (NTRS)

Lee, Chi-Ming; Kundu, Krishna; Acosta, Waldo

1991-01-01

Simplified chemical kinetic reaction mechanisms for the combustion of Jet A fuel was studied. Initially, 40 reacting species and 118 elementary chemical reactions were chosen based on a literature review. Through a sensitivity analysis with the use of LSENS General Kinetics and Sensitivity Analysis Code, 16 species and 21 elementary chemical reactions were determined from this study. This mechanism is first justified by comparison of calculated ignition delay time with the available shock tube data, then it is validated by comparison of calculated emissions from the plug flow reactor code with in-house flame tube data.

A Consistent System for Coding Laboratory Samples

NASA Astrophysics Data System (ADS)

Sih, John C.

1996-07-01

A formal laboratory coding system is presented to keep track of laboratory samples. Preliminary useful information regarding the sample (origin and history) is gained without consulting a research notebook. Since this system uses and retains the same research notebook page number for each new experiment (reaction), finding and distinguishing products (samples) of the same or different reactions becomes an easy task. Using this system multiple products generated from a single reaction can be identified and classified in a uniform fashion. Samples can be stored and filed according to stage and degree of purification, e.g. crude reaction mixtures, recrystallized samples, chromatographed or distilled products.

Clustering mechanism of oxocarboxylic acids involving hydration reaction: Implications for the atmospheric models

NASA Astrophysics Data System (ADS)

Liu, Ling; Kupiainen-Määttä, Oona; Zhang, Haijie; Li, Hao; Zhong, Jie; Kurtén, Theo; Vehkamäki, Hanna; Zhang, Shaowen; Zhang, Yunhong; Ge, Maofa; Zhang, Xiuhui; Li, Zesheng

2018-06-01

The formation of atmospheric aerosol particles from condensable gases is a dominant source of particulate matter in the boundary layer, but the mechanism is still ambiguous. During the clustering process, precursors with different reactivities can induce various chemical reactions in addition to the formation of hydrogen bonds. However, the clustering mechanism involving chemical reactions is rarely considered in most of the nucleation process models. Oxocarboxylic acids are common compositions of secondary organic aerosol, but the role of oxocarboxylic acids in secondary organic aerosol formation is still not fully understood. In this paper, glyoxylic acid, the simplest and the most abundant atmospheric oxocarboxylic acid, has been selected as a representative example of oxocarboxylic acids in order to study the clustering mechanism involving hydration reactions using density functional theory combined with the Atmospheric Clusters Dynamic Code. The hydration reaction of glyoxylic acid can occur either in the gas phase or during the clustering process. Under atmospheric conditions, the total conversion ratio of glyoxylic acid to its hydration reaction product (2,2-dihydroxyacetic acid) in both gas phase and clusters can be up to 85%, and the product can further participate in the clustering process. The differences in cluster structures and properties induced by the hydration reaction lead to significant differences in cluster formation rates and pathways at relatively low temperatures.

Controlled grafting of vinylic monomers on polyolefins: a robust mathematical modeling approach

PubMed Central

Saeb, Mohammad Reza; Rezaee, Babak; Shadman, Alireza; Formela, Krzysztof; Ahmadi, Zahed; Hemmati, Farkhondeh; Kermaniyan, Tayebeh Sadat; Mohammadi, Yousef

2017-01-01

Abstract Experimental and mathematical modeling analyses were used for controlling melt free-radical grafting of vinylic monomers on polyolefins and, thereby, reducing the disturbance of undesired cross-linking of polyolefins. Response surface, desirability function, and artificial intelligence methodologies were blended to modeling/optimization of grafting reaction in terms of vinylic monomer content, peroxide initiator concentration, and melt-processing time. An in-house code was developed based on artificial neural network that learns and mimics processing torque and grafting of glycidyl methacrylate (GMA) typical vinylic monomer on high-density polyethylene (HDPE). Application of response surface and desirability function enabled concurrent optimization of processing torque and GMA grafting on HDPE, through which we quantified for the first time competition between parallel reactions taking place during melt processing: (i) desirable grafting of GMA on HDPE; (ii) undesirable cross-linking of HDPE. The proposed robust mathematical modeling approach can precisely learn the behavior of grafting reaction of vinylic monomers on polyolefins and be placed into practice in finding exact operating condition needed for efficient grafting of reactive monomers on polyolefins. PMID:29491797

Controlled grafting of vinylic monomers on polyolefins: a robust mathematical modeling approach.

PubMed

Saeb, Mohammad Reza; Rezaee, Babak; Shadman, Alireza; Formela, Krzysztof; Ahmadi, Zahed; Hemmati, Farkhondeh; Kermaniyan, Tayebeh Sadat; Mohammadi, Yousef

2017-01-01

Experimental and mathematical modeling analyses were used for controlling melt free-radical grafting of vinylic monomers on polyolefins and, thereby, reducing the disturbance of undesired cross-linking of polyolefins. Response surface, desirability function, and artificial intelligence methodologies were blended to modeling/optimization of grafting reaction in terms of vinylic monomer content, peroxide initiator concentration, and melt-processing time. An in-house code was developed based on artificial neural network that learns and mimics processing torque and grafting of glycidyl methacrylate (GMA) typical vinylic monomer on high-density polyethylene (HDPE). Application of response surface and desirability function enabled concurrent optimization of processing torque and GMA grafting on HDPE, through which we quantified for the first time competition between parallel reactions taking place during melt processing: (i) desirable grafting of GMA on HDPE; (ii) undesirable cross-linking of HDPE. The proposed robust mathematical modeling approach can precisely learn the behavior of grafting reaction of vinylic monomers on polyolefins and be placed into practice in finding exact operating condition needed for efficient grafting of reactive monomers on polyolefins.

Update and evaluation of decay data for spent nuclear fuel analyses

NASA Astrophysics Data System (ADS)

Simeonov, Teodosi; Wemple, Charles

2017-09-01

Studsvik's approach to spent nuclear fuel analyses combines isotopic concentrations and multi-group cross-sections, calculated by the CASMO5 or HELIOS2 lattice transport codes, with core irradiation history data from the SIMULATE5 reactor core simulator and tabulated isotopic decay data. These data sources are used and processed by the code SNF to predict spent nuclear fuel characteristics. Recent advances in the generation procedure for the SNF decay data are presented. The SNF decay data includes basic data, such as decay constants, atomic masses and nuclide transmutation chains; radiation emission spectra for photons from radioactive decay, alpha-n reactions, bremsstrahlung, and spontaneous fission, electrons and alpha particles from radioactive decay, and neutrons from radioactive decay, spontaneous fission, and alpha-n reactions; decay heat production; and electro-atomic interaction data for bremsstrahlung production. These data are compiled from fundamental (ENDF, ENSDF, TENDL) and processed (ESTAR) sources for nearly 3700 nuclides. A rigorous evaluation procedure of internal consistency checks and comparisons to measurements and benchmarks, and code-to-code verifications is performed at the individual isotope level and using integral characteristics on a fuel assembly level (e.g., decay heat, radioactivity, neutron and gamma sources). Significant challenges are presented by the scope and complexity of the data processing, a dearth of relevant detailed measurements, and reliance on theoretical models for some data.

Comparing Different Strategies in Directed Evolution of Enzyme Stereoselectivity: Single- versus Double-Code Saturation Mutagenesis.

PubMed

Sun, Zhoutong; Lonsdale, Richard; Li, Guangyue; Reetz, Manfred T

2016-10-04

Saturation mutagenesis at sites lining the binding pockets of enzymes constitutes a viable protein engineering technique for enhancing or inverting stereoselectivity. Statistical analysis shows that oversampling in the screening step (the bottleneck) increases astronomically as the number of residues in the randomization site increases, which is the reason why reduced amino acid alphabets have been employed, in addition to splitting large sites into smaller ones. Limonene epoxide hydrolase (LEH) has previously served as the experimental platform in these methodological efforts, enabling comparisons between single-code saturation mutagenesis (SCSM) and triple-code saturation mutagenesis (TCSM); these employ either only one or three amino acids, respectively, as building blocks. In this study the comparative platform is extended by exploring the efficacy of double-code saturation mutagenesis (DCSM), in which the reduced amino acid alphabet consists of two members, chosen according to the principles of rational design on the basis of structural information. The hydrolytic desymmetrization of cyclohexene oxide is used as the model reaction, with formation of either (R,R)- or (S,S)-cyclohexane-1,2-diol. DCSM proves to be clearly superior to the likewise tested SCSM, affording both R,R- and S,S-selective mutants. These variants are also good catalysts in reactions of further substrates. Docking computations reveal the basis of enantioselectivity. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Model for transport and reaction of defects and carriers within displacement cascades in gallium arsenide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wampler, William R., E-mail: wrwampl@sandia.gov; Myers, Samuel M.

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,more » 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.« less

Consistent Modeling of GS 1826-24 X-Ray Bursts for Multiple Accretion Rates Demonstrates the Possibility of Constraining rp-process Reaction Rates

DOE PAGES

Meisel, Zach

2018-06-21

Type-I X-ray burst light curves encode unique information about the structure of accreting neutron stars and the nuclear reaction rates of the rp-process that powers bursts. Using the first model calculations of hydrogen/helium-burning bursts for a large range of astrophysical conditions performed with the code MESA, this work shows that simultaneous model–observation comparisons for bursts from several accretion ratesmore » $$\\dot{M}$$ are required to remove degeneracies in astrophysical conditions that otherwise reproduce bursts for a single $$\\dot{M}$$ and that such consistent multi-epoch modeling could possibly limit the 15O(α, γ) 19Ne reaction rate. Comparisons to the 1998, 2000, and 2007 bursting epochs of the neutron star GS 1826-24 show that $$\\dot{M}$$ must be larger than previously inferred and that the shallow heating in this source must be below 0.5 MeV/u, providing a new method to constrain the shallow heating mechanism in the outer layers of accreting neutron stars. Lastly, features of the light curve rise are used to demonstrate that a lower limit could likely be placed on the 15O(α, γ) reaction rate, demonstrating the possibility of constraining nuclear reaction rates with X-ray burst light curves.« less

Consistent Modeling of GS 1826-24 X-Ray Bursts for Multiple Accretion Rates Demonstrates the Possibility of Constraining rp-process Reaction Rates

NASA Astrophysics Data System (ADS)

Meisel, Zach

2018-06-01

Type-I X-ray burst light curves encode unique information about the structure of accreting neutron stars and the nuclear reaction rates of the rp-process that powers bursts. Using the first model calculations of hydrogen/helium-burning bursts for a large range of astrophysical conditions performed with the code MESA, this work shows that simultaneous model–observation comparisons for bursts from several accretion rates \\dot{M} are required to remove degeneracies in astrophysical conditions that otherwise reproduce bursts for a single \\dot{M} and that such consistent multi-epoch modeling could possibly limit the 15O(α, γ)19Ne reaction rate. Comparisons to the 1998, 2000, and 2007 bursting epochs of the neutron star GS 1826-24 show that \\dot{M} must be larger than previously inferred and that the shallow heating in this source must be below 0.5 MeV/u, providing a new method to constrain the shallow heating mechanism in the outer layers of accreting neutron stars. Features of the light curve rise are used to demonstrate that a lower limit could likely be placed on the 15O(α, γ) reaction rate, demonstrating the possibility of constraining nuclear reaction rates with X-ray burst light curves.

Consistent Modeling of GS 1826-24 X-Ray Bursts for Multiple Accretion Rates Demonstrates the Possibility of Constraining rp-process Reaction Rates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meisel, Zach

Type-I X-ray burst light curves encode unique information about the structure of accreting neutron stars and the nuclear reaction rates of the rp-process that powers bursts. Using the first model calculations of hydrogen/helium-burning bursts for a large range of astrophysical conditions performed with the code MESA, this work shows that simultaneous model–observation comparisons for bursts from several accretion ratesmore » $$\\dot{M}$$ are required to remove degeneracies in astrophysical conditions that otherwise reproduce bursts for a single $$\\dot{M}$$ and that such consistent multi-epoch modeling could possibly limit the 15O(α, γ) 19Ne reaction rate. Comparisons to the 1998, 2000, and 2007 bursting epochs of the neutron star GS 1826-24 show that $$\\dot{M}$$ must be larger than previously inferred and that the shallow heating in this source must be below 0.5 MeV/u, providing a new method to constrain the shallow heating mechanism in the outer layers of accreting neutron stars. Lastly, features of the light curve rise are used to demonstrate that a lower limit could likely be placed on the 15O(α, γ) reaction rate, demonstrating the possibility of constraining nuclear reaction rates with X-ray burst light curves.« less

Investigation of Coal-biomass Catalytic Gasification using Experiments, Reaction Kinetics and Computational Fluid Dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Battaglia, Francine; Agblevor, Foster; Klein, Michael

A collaborative effort involving experiments, kinetic modeling, and computational fluid dynamics (CFD) was used to understand co-gasification of coal-biomass mixtures. The overall goal of the work was to determine the key reactive properties for coal-biomass mixed fuels. Sub-bituminous coal was mixed with biomass feedstocks to determine the fluidization and gasification characteristics of hybrid poplar wood, switchgrass and corn stover. It was found that corn stover and poplar wood were the best feedstocks to use with coal. The novel approach of this project was the use of a red mud catalyst to improve gasification and lower gasification temperatures. An important resultsmore » was the reduction of agglomeration of the biomass using the catalyst. An outcome of this work was the characterization of the chemical kinetics and reaction mechanisms of the co-gasification fuels, and the development of a set of models that can be integrated into other modeling environments. The multiphase flow code, MFIX, was used to simulate and predict the hydrodynamics and co-gasification, and results were validated with the experiments. The reaction kinetics modeling was used to develop a smaller set of reactions for tractable CFD calculations that represented the experiments. Finally, an efficient tool was developed, MCHARS, and coupled with MFIX to efficiently simulate the complex reaction kinetics.« less

BLT-EC (Breach, Leach and Transport-Equilibrium Chemistry) data input guide. A computer model for simulating release and coupled geochemical transport of contaminants from a subsurface disposal facility

DOE Office of Scientific and Technical Information (OSTI.GOV)

MacKinnon, R.J.; Sullivan, T.M.; Kinsey, R.R.

1997-05-01

The BLT-EC computer code has been developed, implemented, and tested. BLT-EC is a two-dimensional finite element computer code capable of simulating the time-dependent release and reactive transport of aqueous phase species in a subsurface soil system. BLT-EC contains models to simulate the processes (container degradation, waste-form performance, transport, chemical reactions, and radioactive production and decay) most relevant to estimating the release and transport of contaminants from a subsurface disposal system. Water flow is provided through tabular input or auxiliary files. Container degradation considers localized failure due to pitting corrosion and general failure due to uniform surface degradation processes. Waste-form performancemore » considers release to be limited by one of four mechanisms: rinse with partitioning, diffusion, uniform surface degradation, and solubility. Transport considers the processes of advection, dispersion, diffusion, chemical reaction, radioactive production and decay, and sources (waste form releases). Chemical reactions accounted for include complexation, sorption, dissolution-precipitation, oxidation-reduction, and ion exchange. Radioactive production and decay in the waste form is simulated. To improve the usefulness of BLT-EC, a pre-processor, ECIN, which assists in the creation of chemistry input files, and a post-processor, BLTPLOT, which provides a visual display of the data have been developed. BLT-EC also includes an extensive database of thermodynamic data that is also accessible to ECIN. This document reviews the models implemented in BLT-EC and serves as a guide to creating input files and applying BLT-EC.« less

Fission Activities of the Nuclear Reactions Group in Uppsala

NASA Astrophysics Data System (ADS)

Al-Adili, A.; Alhassan, E.; Gustavsson, C.; Helgesson, P.; Jansson, K.; Koning, A.; Lantz, M.; Mattera, A.; Prokofiev, A. V.; Rakopoulos, V.; Sjöstrand, H.; Solders, A.; Tarrío, D.; Österlund, M.; Pomp, S.

This paper highlights some of the main activities related to fission of the nuclear reactions group at Uppsala University. The group is involved for instance in fission yield experiments at the IGISOL facility, cross-section measurements at the NFS facility, as well as fission dynamics studies at the IRMM JRC-EC. Moreover, work is ongoing on the Total Monte Carlo (TMC) methodology and on including the GEF fission code into the TALYS nuclear reaction code. Selected results from these projects are discussed.

Program Helps To Determine Chemical-Reaction Mechanisms

NASA Technical Reports Server (NTRS)

Bittker, D. A.; Radhakrishnan, K.

1995-01-01

General Chemical Kinetics and Sensitivity Analysis (LSENS) computer code developed for use in solving complex, homogeneous, gas-phase, chemical-kinetics problems. Provides for efficient and accurate chemical-kinetics computations and provides for sensitivity analysis for variety of problems, including problems involving honisothermal conditions. Incorporates mathematical models for static system, steady one-dimensional inviscid flow, reaction behind incident shock wave (with boundary-layer correction), and perfectly stirred reactor. Computations of equilibrium properties performed for following assigned states: enthalpy and pressure, temperature and pressure, internal energy and volume, and temperature and volume. Written in FORTRAN 77 with exception of NAMELIST extensions used for input.

Transport-reaction model for defect and carrier behavior within displacement cascades in gallium arsenide

DOE Office of Scientific and Technical Information (OSTI.GOV)

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 defectsmore » 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.« less

Activation cross section and isomeric cross-section ratio for the 151Eu(n,2n)150m,gEu process

NASA Astrophysics Data System (ADS)

Luo, Junhua; Li, Suyuan; Jiang, Li

2018-07-01

The cross sections of 151Eu(n,2n)150m,gEu reactions and their isomeric cross section ratios σm/σt have been measured experimentally. Cross sections are measured, relative to a reference 93Nb(n,2n)92mNb reaction cross section, by means of the activation technique at three neutron energies 13.5, 14.1, and 14.8 MeV. Monoenergetic neutron beams were formed via the 3H(d,n)4He reaction and both Eu2O3 samples and Nb monitor foils were activated together to determine the reaction cross section and the incident neutron flux. The activities induced in the reaction products were measured using high-resolution gamma ray spectroscopy. Cross sections were also evaluated theoretically using the numerical nuclear model code, TALYS-1.8 with different level density options at neutron energies varying from the reaction threshold to 20 MeV. Results are discussed and compared with the corresponding literature.

Study of activation cross sections of deuteron induced reactions on barium. Production of 131Cs, 133Ba

NASA Astrophysics Data System (ADS)

Tárkányi, F.; Hermanne, A.; Ditrói, F.; Takács, S.; Szücs, Z.; Brezovcsik, K.

2018-01-01

In the frame of a systematic study of deuteron induced activation processes on middle mass elements, excitation functions of the natBa(d,x) 135,133,132La, 135m,133m,133mg,131mgBa, 136mg,134mg,132,129Cs reactions were measured up to 50 MeV for the first time. Cross sections were measured with the activation method using a stacked foil irradiation technique followed by HPGe γ-ray spectrometry. A comparison with the results of the nuclear model TALYS code (reported in the TENDL-2015 library) was done. The potential use of the deuteron induced reactions on Ba for applications (131Cs and 131Ba production) is discussed.

Pycellerator: an arrow-based reaction-like modelling language for biological simulations.

PubMed

Shapiro, Bruce E; Mjolsness, Eric

2016-02-15

We introduce Pycellerator, a Python library for reading Cellerator arrow notation from standard text files, conversion to differential equations, generating stand-alone Python solvers, and optionally running and plotting the solutions. All of the original Cellerator arrows, which represent reactions ranging from mass action, Michales-Menten-Henri (MMH) and Gene-Regulation (GRN) to Monod-Wyman-Changeaux (MWC), user defined reactions and enzymatic expansions (KMech), were previously represented with the Mathematica extended character set. These are now typed as reaction-like commands in ASCII text files that are read by Pycellerator, which includes a Python command line interface (CLI), a Python application programming interface (API) and an iPython notebook interface. Cellerator reaction arrows are now input in text files. The arrows are parsed by Pycellerator and translated into differential equations in Python, and Python code is automatically generated to solve the system. Time courses are produced by executing the auto-generated Python code. Users have full freedom to modify the solver and utilize the complete set of standard Python tools. The new libraries are completely independent of the old Cellerator software and do not require Mathematica. All software is available (GPL) from the github repository at https://github.com/biomathman/pycellerator/releases. Details, including installation instructions and a glossary of acronyms and terms, are given in the Supplementary information. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

The astrophysical S-factor of the direct 18O(p, γ)19F capture by the ANC method

NASA Astrophysics Data System (ADS)

Burjan, V.; Hons, Z.; Kroha, V.; Mrázek, J.; Piskoř, Š.; Mukhamedzhanov, A. M.; Trache, L.; Tribble, R. E.; La Cognata, M.; Lamia, L.; Pizzone, G. R.; Romano, S.; Spitaleri, C.; Tumino, A.

2018-01-01

We attempted to determine the astrophysical S-factor of the direct part of the 18O(p, γ)19F capture by the indirect method of asymptotic normalization coefficients (ANC). We measured the differential cross section of the transfer reaction 18O(3He, d)19F at a 3He energy of 24.6 MeV. The measurement was realized on the cyclotron of the NPI in Řež, Czech Republic, with the gas target consisting of the high purity 18O (99.9 %). The reaction products were measured by eight ΔE-E telescopes composed from thin and thick silicon surface-barrier detectors. The parameters of the optical model for the input channel were deduced by means of the code ECIS and the analysis of transfer reactions to 12 levels of the 19F nucleus up to 8.014 MeV was made by the code FRESCO. The deduced ANCs were then used to specify the direct contribution to the 18O(p, γ)19F capture process and were compared with the mutually different results of two works.

Phase synchronization motion and neural coding in dynamic transmission of neural information.

PubMed

Wang, Rubin; Zhang, Zhikang; Qu, Jingyi; Cao, Jianting

2011-07-01

In order to explore the dynamic characteristics of neural coding in the transmission of neural information in the brain, a model of neural network consisting of three neuronal populations is proposed in this paper using the theory of stochastic phase dynamics. Based on the model established, the neural phase synchronization motion and neural coding under spontaneous activity and stimulation are examined, for the case of varying network structure. Our analysis shows that, under the condition of spontaneous activity, the characteristics of phase neural coding are unrelated to the number of neurons participated in neural firing within the neuronal populations. The result of numerical simulation supports the existence of sparse coding within the brain, and verifies the crucial importance of the magnitudes of the coupling coefficients in neural information processing as well as the completely different information processing capability of neural information transmission in both serial and parallel couplings. The result also testifies that under external stimulation, the bigger the number of neurons in a neuronal population, the more the stimulation influences the phase synchronization motion and neural coding evolution in other neuronal populations. We verify numerically the experimental result in neurobiology that the reduction of the coupling coefficient between neuronal populations implies the enhancement of lateral inhibition function in neural networks, with the enhancement equivalent to depressing neuronal excitability threshold. Thus, the neuronal populations tend to have a stronger reaction under the same stimulation, and more neurons get excited, leading to more neurons participating in neural coding and phase synchronization motion.

Desensitizing Flame Structure and Exhaust Emissions to Flow Parameters in an Ultra-Compact Combustor

DTIC Science & Technology

2012-03-22

fuel .... 9 Figure 2.4: UNICORN model of hydrogen in air flame front propagation under the loading condition (a) 10 g’s and (b) 500 g’s...Lean Blowout ...................................................................................8 UNICORN Unsteady Ignition and Combustion with...computationally recreate Lewis’ experimental results. Using the Unsteady Ignition and 9 Combustion with Reactions ( UNICORN ) code, flame propagation

Virtual Engineering and Science Team - Reusable Autonomy for Spacecraft Subsystems

NASA Technical Reports Server (NTRS)

Bailin, Sidney C.; Johnson, Michael A.; Rilee, Michael L.; Truszkowski, Walt; Thompson, Bryan; Day, John H. (Technical Monitor)

2002-01-01

In this paper we address the design, development, and evaluation of the Virtual Engineering and Science Team (VEST) tool - a revolutionary way to achieve onboard subsystem/instrument autonomy. VEST directly addresses the technology needed for advanced autonomy enablers for spacecraft subsystems. It will significantly support the efficient and cost effective realization of on-board autonomy and contribute directly to realizing the concept of an intelligent autonomous spacecraft. VEST will support the evolution of a subsystem/instrument model that is probably correct and from that model the automatic generation of the code needed to support the autonomous operation of what was modeled. VEST will directly support the integration of the efforts of engineers, scientists, and software technologists. This integration of efforts will be a significant advancement over the way things are currently accomplished. The model, developed through the use of VEST, will be the basis for the physical construction of the subsystem/instrument and the generated code will support its autonomous operation once in space. The close coupling between the model and the code, in the same tool environment, will help ensure that correct and reliable operational control of the subsystem/instrument is achieved.VEST will provide a thoroughly modern interface that will allow users to easily and intuitively input subsystem/instrument requirements and visually get back the system's reaction to the correctness and compatibility of the inputs as the model evolves. User interface/interaction, logic, theorem proving, rule-based and model-based reasoning, and automatic code generation are some of the basic technologies that will be brought into play in realizing VEST.

A Geochemical Reaction Model for Titration of Contaminated Soil and Groundwater at the Oak Ridge Reservation

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.

The role of viscosity in TATB hot spot ignition

NASA Astrophysics Data System (ADS)

Fried, Laurence E.; Zepeda-Ruis, Luis; Howard, W. Michael; Najjar, Fady; Reaugh, John E.

2012-03-01

The role of dissipative effects, such as viscosity, in the ignition of high explosive pores is investigated using a coupled chemical, thermal, and hydrodynamic model. Chemical reactions are tracked with the Cheetah thermochemical code coupled to the ALE3D hydrodynamic code. We perform molecular dynamics simulations to determine the viscosity of liquid TATB. We also analyze shock wave experiments to obtain an estimate for the shock viscosity of TATB. Using the lower bound liquid-like viscosities, we find that the pore collapse is hydrodynamic in nature. Using the upper bound viscosity from shock wave experiments, we find that the pore collapse is closest to the viscous limit.

Using reactive transport codes to provide mechanistic biogeochemistry representations in global land surface models: CLM-PFLOTRAN 1.0

DOE PAGES

Tang, G.; Yuan, F.; Bisht, G.; ...

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 tight relative update tolerance. As some biogeochemical processes (e.g., methane and nitrous oxide production and consumption) involve very low half saturation and threshold concentrations, this work provides insights for addressing nonphysical negativity issues and facilitates the representation of a mechanistic biogeochemical description in earth system models to reduce climate prediction uncertainty.« less

Re-measurement of the 33S(α ,p )36Cl cross section for early solar system nuclide enrichment

NASA Astrophysics Data System (ADS)

Anderson, Tyler; Skulski, Michael; Clark, Adam; Nelson, Austin; Ostdiek, Karen; Collon, Philippe; Chmiel, Greg; Woodruff, Tom; Caffee, Marc

2017-07-01

Short-lived radionuclides (SLRs) with half-lives less than 100 Myr are known to have existed around the time of the formation of the solar system around 4.5 billion years ago. Understanding the production sources for SLRs is important for improving our understanding of processes taking place just after solar system formation as well as their timescales. Early solar system models rely heavily on calculations from nuclear theory due to a lack of experimental data for the nuclear reactions taking place. In 2013, Bowers et al. measured 36Cl production cross sections via the 33S(α ,p ) reaction and reported cross sections that were systematically higher than predicted by Hauser-Feshbach codes. Soon after, a paper by Peter Mohr highlighted the challenges the new data would pose to current nuclear theory if verified. The 33S(α ,p )36Cl reaction was re-measured at five energies between 0.78 MeV/nucleon and 1.52 MeV/nucleon, in the same range as measured by Bowers et al., and found systematically lower cross sections than originally reported, with the new results in good agreement with the Hauser-Feshbach code talys. Loss of Cl carrier in chemical extraction and errors in determination of reaction energy ranges are both possible explanations for artificially inflated cross sections measured in the previous work.

Systematic study of proton capture reactions in medium-mass nuclei relevant to the p process: The case of 103Rh and In,115113

NASA Astrophysics Data System (ADS)

Harissopulos, S.; Spyrou, A.; Foteinou, V.; Axiotis, M.; Provatas, G.; Demetriou, P.

2016-02-01

The cross sections of the 103Rh(p ,γ )104Pd and the In,115113(p ,γ )Sn,116114 reactions have been determined from γ angular distribution measurements carried out at beam energies from 2 to 3.5 MeV. An array of four highly efficient HPGe detectors all shielded with BGO crystals for Compton background suppression was used. Astrophysical S factors and reaction rates were deduced from the measured cross sections. Statistical model calculations were performed using the Hauser-Feshbach (HF) code TALYS and were compared with the new data. A good agreement between theory and experiment was found. In addition, the effect of different combinations of the nuclear input parameters entering the HF calculations on the ground-state reaction rates was investigated. It was found that these rates differ by a factor 3 at the most, being thus within the average discrepancies observed between calculated p -nuclei abundances and observations, if certain combinations of optical model potentials, nuclear level densities, and γ -ray strength functions are used.

Numerical simulation of advective-dispersive multisolute transport with sorption, ion exchange and equilibrium chemistry

USGS Publications Warehouse

Lewis, F.M.; Voss, C.I.; Rubin, Jacob

1986-01-01

A model was developed that can simulate the effect of certain chemical and sorption reactions simultaneously among solutes involved in advective-dispersive transport through porous media. The model is based on a methodology that utilizes physical-chemical relationships in the development of the basic solute mass-balance equations; however, the form of these equations allows their solution to be obtained by methods that do not depend on the chemical processes. The chemical environment is governed by the condition of local chemical equilibrium, and may be defined either by the linear sorption of a single species and two soluble complexation reactions which also involve that species, or binary ion exchange and one complexation reaction involving a common ion. Partial differential equations that describe solute mass balance entirely in the liquid phase are developed for each tenad (a chemical entity whose total mass is independent of the reaction process) in terms of their total dissolved concentration. These equations are solved numerically in two dimensions through the modification of an existing groundwater flow/transport computer code. (Author 's abstract)

Reaction path of energetic materials using THOR code

NASA Astrophysics Data System (ADS)

Duraes, L.; Campos, J.; Portugal, A.

1997-07-01

The method of predicting reaction path, using a thermochemical computer code, named THOR, allows for isobar and isochor adiabatic combustion and CJ detonation regimes, the calculation of the composition and thermodynamic properties of reaction products of energetic materials. THOR code assumes the thermodynamic equilibria of all possible products, for the minimum Gibbs free energy, using a thermal equation of state (EoS). The used HL EoS is a new EoS developed in previous works. HL EoS is supported by a Boltzmann EoS, taking α =13.5 to the exponent of the intermolecular potential and θ=1.4 to the adimensional temperature. This code allows now the possibility of estimating various sets of reaction products, obtained successively by the decomposition of the original reacting compound, as a function of the released energy. Two case studies of thermal decomposition procedure were selected, described, calculated and discussed - Ammonium Nitrate based explosives and Nitromethane - because they are very known explosives and their equivalence ratio is respectively near and greater than the stoicheiometry. Predictions of detonation properties of other condensed explosives, as a function of energy release, present results in good correlation with experimental values.

The Importance of the 13C(α,n)16O Reaction in Asymptotic Giant Branch Stars

NASA Astrophysics Data System (ADS)

Cristallo, S.; La Cognata, M.; Massimi, C.; Best, A.; Palmerini, S.; Straniero, O.; Trippella, O.; Busso, M.; Ciani, G. F.; Mingrone, F.; Piersanti, L.; Vescovi, D.

2018-06-01

Low-mass asymptotic giant branch stars are among the most important polluters of the interstellar medium. In their interiors, the main component (A ≳ 90) of the slow neutron capture process (the s-process) is synthesized, the most important neutron source being the 13C(α,n)16O reaction. In this paper, we review its current experimental status, discussing possible future synergies between some experiments currently focused on the determination of its rate. Moreover, in order to determine the level of precision needed to fully characterize this reaction, we present a theoretical sensitivity study, carried out with the FUNS evolutionary stellar code and the NEWTON post-process code. We modify the rate up to a factor of 2 with respect to a reference case. We find that variations of the 13C(α,n)16O rate do not appreciably affect s-process distributions for masses above 3 M ⊙ at any metallicity. Apart from a few isotopes, in fact, the differences are always below 5%. The situation is completely different if some 13C burns in a convective environment: this occurs in FUNS models with M < 3 M ⊙ at solar-like metallicities. In this case, a change of the 13C(α,n)16O reaction rate leads to nonnegligible variations of the element surface distribution (10% on average), with larger peaks for some elements (such as rubidium) and neutron-rich isotopes (such as 86Kr and 96Zr). Larger variations are found in low-mass, low-metallicity models if protons are mixed and burned at very high temperatures. In this case, the surface abundances of the heavier elements may vary by more than a factor of 50.

Validation of the MCNP computational model for neutron flux distribution with the neutron activation analysis measurement

NASA Astrophysics Data System (ADS)

Tiyapun, K.; Chimtin, M.; Munsorn, S.; Somchit, S.

2015-05-01

The objective of this work is to demonstrate the method for validating the predication of the calculation methods for neutron flux distribution in the irradiation tubes of TRIGA research reactor (TRR-1/M1) using the MCNP computer code model. The reaction rate using in the experiment includes 27Al(n, α)24Na and 197Au(n, γ)198Au reactions. Aluminium (99.9 wt%) and gold (0.1 wt%) foils and the gold foils covered with cadmium were irradiated in 9 locations in the core referred to as CT, C8, C12, F3, F12, F22, F29, G5, and G33. The experimental results were compared to the calculations performed using MCNP which consisted of the detailed geometrical model of the reactor core. The results from the experimental and calculated normalized reaction rates in the reactor core are in good agreement for both reactions showing that the material and geometrical properties of the reactor core are modelled very well. The results indicated that the difference between the experimental measurements and the calculation of the reactor core using the MCNP geometrical model was below 10%. In conclusion the MCNP computational model which was used to calculate the neutron flux and reaction rate distribution in the reactor core can be used for others reactor core parameters including neutron spectra calculation, dose rate calculation, power peaking factors calculation and optimization of research reactor utilization in the future with the confidence in the accuracy and reliability of the calculation.

Consistent Estimation of Gibbs Energy Using Component Contributions

PubMed Central

Milo, Ron; Fleming, Ronan M. T.

2013-01-01

Standard Gibbs energies of reactions are increasingly being used in metabolic modeling for applying thermodynamic constraints on reaction rates, metabolite concentrations and kinetic parameters. The increasing scope and diversity of metabolic models has led scientists to look for genome-scale solutions that can estimate the standard Gibbs energy of all the reactions in metabolism. Group contribution methods greatly increase coverage, albeit at the price of decreased precision. We present here a way to combine the estimations of group contribution with the more accurate reactant contributions by decomposing each reaction into two parts and applying one of the methods on each of them. This method gives priority to the reactant contributions over group contributions while guaranteeing that all estimations will be consistent, i.e. will not violate the first law of thermodynamics. We show that there is a significant increase in the accuracy of our estimations compared to standard group contribution. Specifically, our cross-validation results show an 80% reduction in the median absolute residual for reactions that can be derived by reactant contributions only. We provide the full framework and source code for deriving estimates of standard reaction Gibbs energy, as well as confidence intervals, and believe this will facilitate the wide use of thermodynamic data for a better understanding of metabolism. PMID:23874165

Methodology for extracting local constants from petroleum cracking flows

DOEpatents

Chang, Shen-Lin; Lottes, Steven A.; Zhou, Chenn Q.

2000-01-01

A methodology provides for the extraction of local chemical kinetic model constants for use in a reacting flow computational fluid dynamics (CFD) computer code with chemical kinetic computations to optimize the operating conditions or design of the system, including retrofit design improvements to existing systems. The coupled CFD and kinetic computer code are used in combination with data obtained from a matrix of experimental tests to extract the kinetic constants. Local fluid dynamic effects are implicitly included in the extracted local kinetic constants for each particular application system to which the methodology is applied. The extracted local kinetic model constants work well over a fairly broad range of operating conditions for specific and complex reaction sets in specific and complex reactor systems. While disclosed in terms of use in a Fluid Catalytic Cracking (FCC) riser, the inventive methodology has application in virtually any reaction set to extract constants for any particular application and reaction set formulation. The methodology includes the step of: (1) selecting the test data sets for various conditions; (2) establishing the general trend of the parametric effect on the measured product yields; (3) calculating product yields for the selected test conditions using coupled computational fluid dynamics and chemical kinetics; (4) adjusting the local kinetic constants to match calculated product yields with experimental data; and (5) validating the determined set of local kinetic constants by comparing the calculated results with experimental data from additional test runs at different operating conditions.

Fate and Transport of Nitrogen and Carbon with Decomposition of Organic Matter in a Reduced Paddy Field Based on a Coupled Nitrogen-Carbon Cycling Model Using the HP1 Code

NASA Astrophysics Data System (ADS)

Toride, N.; Matsuoka, K.

2017-12-01

In order to predict the fate and transport of nitrogen in a reduced paddy field as a result of decomposition of organic matter, we implemented within the PHREEQC program a modified coupled carbon and nitrogen cycling model based on the LEACHM code. SOM decay processes from organic carbon (Org-C) to biomass carbon (Bio-C), humus carbon (Hum-C), and carbon dioxide (CO2) were described using first-order kinetics. Bio-C was recycled into the organic pool. When oxygen was available in an aerobic condition, O2 was used to produce CO2 as an electron accepter. When O2 availability is low, other electron acceptors such as NO3-, Mn4+, Fe3+, SO42-, were used depending on the redox potential. Decomposition of Org-N was related to the carbon cycle using the C/N ratio. Mineralization and immobilization were determined based on available NH4-N and the nitrogen demand for the formation of biomass and humus. Although nitrification was independently described with the first-order decay process, denitrification was linked with the SOM decay since NO3- was an electron accepter for the CO2 production. Proton reactions were coupled with the nitrification from NH4+ to NO3-, and the ammonium generation from NH3 to NH4+. Furthermore, cation and anion exchange reactions were included with the permanent negative charges and the pH dependent variable charges. The carbon and nitrogen cycling model described with PHREEQC was linked with HYDRUS-1D using the HP1 code. Various nitrogen and carbon transport scenarios were demonstrated for the application of organic matter to a saturated paddy soil.

Level densities of residual nuclei from the reactions ^6Li on ^58Fe and ^7Li on ^57Fe

NASA Astrophysics Data System (ADS)

Oginni, Babatunde; Grimes, Steven; Voinov, Alexander; Adekola, Aderemi; Brune, Carl; Heinen, Zachary; Hornish, Michael; Massey, Thomas; Matei, Catalin; Carter, Don; O'Donnell, John

2008-04-01

The reactions ^6Li on ^58Fe and ^7Li on ^57Fe have been studied; these two reactions give the same compound nucleus, ^64Cu. The neutron, proton and alpha spectra were measured at backward angles, and the level densities of the residual nuclei from the particle evaporation spectra have been obtained. The contribution of the breakup mechanism to the reaction cross-section was studied from ^6Li on ^197Au reaction. The data obtained have been compared with Hauser Feshbach model calculations performed with HF and Empire codes. Three other reactions were also studied to see how level densities change as we move away from the nuclear stability line. These are: ^18O on ^64Ni reaction, this gives ^82Kr as compound nucleus which is on the stability line; ^24Mg on ^58Fe, this gives ^82Sr as compound nucleus and ^24Mg on ^58Ni which gives ^82Zr as compound nucleus; these are two and four steps away from the stability line respectively. Some results are presented.

Modelling Neutron-induced Reactions on 232–237U from 10 keV up to 30 MeV

DOE PAGES

Sin, M.; Capote, R.; Herman, M. W.; ...

2017-01-17

Comprehensive calculations of cross sections for neutron-induced reactions on 232–237U targets are performed in this paper in the 10 keV–30 MeV incident energy range with the code EMPIRE–3.2 Malta. The advanced modelling and consistent calculation scheme are aimed at improving our knowledge of the neutron scattering and emission cross sections, and to assess the consistency of available evaluated libraries for light uranium isotopes. The reaction model considers a dispersive optical potential (RIPL 2408) that couples from five (even targets) to nine (odd targets) levels of the ground-state rotational band, and a triple-humped fission barrier with absorption in the wells describedmore » within the optical model for fission. A modified Lorentzian model (MLO) of the radiative strength function and Enhanced Generalized Superfluid Model nuclear level densities are used in Hauser-Feschbach calculations of the compound-nuclear decay that include width fluctuation corrections. The starting values for the model parameters are retrieved from RIPL. Excellent agreement with available experimental data for neutron emission and fission is achieved, giving confidence that the quantities for which there is no experimental information are also accurately predicted. Finally, deficiencies in existing evaluated libraries are highlighted.« less

Simplified Thermo-Chemical Modelling For Hypersonic Flow

NASA Astrophysics Data System (ADS)

Sancho, Jorge; Alvarez, Paula; Gonzalez, Ezequiel; Rodriguez, Manuel

2011-05-01

Hypersonic flows are connected with high temperatures, generally associated with strong shock waves that appear in such flows. At high temperatures vibrational degrees of freedom of the molecules may become excited, the molecules may dissociate into atoms, the molecules or free atoms may ionize, and molecular or ionic species, unimportant at lower temperatures, may be formed. In order to take into account these effects, a chemical model is needed, but this model should be simplified in order to be handled by a CFD code, but with a sufficient precision to take into account the physics more important. This work is related to a chemical non-equilibrium model validation, implemented into a commercial CFD code, in order to obtain the flow field around bodies in hypersonic flow. The selected non-equilibrium model is composed of seven species and six direct reactions together with their inverse. The commercial CFD code where the non- equilibrium model has been implemented is FLUENT. For the validation, the X38/Sphynx Mach 20 case is rebuilt on a reduced geometry, including the 1/3 Lref forebody. This case has been run in laminar regime, non catalytic wall and with radiative equilibrium wall temperature. The validated non-equilibrium model is applied to the EXPERT (European Experimental Re-entry Test-bed) vehicle at a specified trajectory point (Mach number 14). This case has been run also in laminar regime, non catalytic wall and with radiative equilibrium wall temperature.

LSENS, a general chemical kinetics and sensitivity analysis code for homogeneous gas-phase reactions. 2: Code description and usage

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.

Clinical coding of prospectively identified paediatric adverse drug reactions--a retrospective review of patient records.

PubMed

Bellis, Jennifer R; Kirkham, Jamie J; Nunn, Anthony J; Pirmohamed, Munir

2014-12-17

National Health Service (NHS) hospitals in the UK use a system of coding for patient episodes. The coding system used is the International Classification of Disease (ICD-10). There are ICD-10 codes which may be associated with adverse drug reactions (ADRs) and there is a possibility of using these codes for ADR surveillance. This study aimed to determine whether ADRs prospectively identified in children admitted to a paediatric hospital were coded appropriately using ICD-10. The electronic admission abstract for each patient with at least one ADR was reviewed. A record was made of whether the ADR(s) had been coded using ICD-10. Of 241 ADRs, 76 (31.5%) were coded using at least one ICD-10 ADR code. Of the oncology ADRs, 70/115 (61%) were coded using an ICD-10 ADR code compared with 6/126 (4.8%) non-oncology ADRs (difference in proportions 56%, 95% CI 46.2% to 65.8%; p < 0.001). The majority of ADRs detected in a prospective study at a paediatric centre would not have been identified if the study had relied on ICD-10 codes as a single means of detection. Data derived from administrative healthcare databases are not reliable for identifying ADRs by themselves, but may complement other methods of detection.

RIPL - Reference Input Parameter Library for Calculation of Nuclear Reactions and Nuclear Data Evaluations

NASA Astrophysics Data System (ADS)

Capote, R.; Herman, M.; Obložinský, P.; Young, P. G.; Goriely, S.; Belgya, T.; Ignatyuk, A. V.; Koning, A. J.; Hilaire, S.; Plujko, V. A.; Avrigeanu, M.; Bersillon, O.; Chadwick, M. B.; Fukahori, T.; Ge, Zhigang; Han, Yinlu; Kailas, S.; Kopecky, J.; Maslov, V. M.; Reffo, G.; Sin, M.; Soukhovitskii, E. Sh.; Talou, P.

2009-12-01

We describe the physics and data included in the Reference Input Parameter Library, which is devoted to input parameters needed in calculations of nuclear reactions and nuclear data evaluations. Advanced modelling codes require substantial numerical input, therefore the International Atomic Energy Agency (IAEA) has worked extensively since 1993 on a library of validated nuclear-model input parameters, referred to as the Reference Input Parameter Library (RIPL). A final RIPL coordinated research project (RIPL-3) was brought to a successful conclusion in December 2008, after 15 years of challenging work carried out through three consecutive IAEA projects. The RIPL-3 library was released in January 2009, and is available on the Web through http://www-nds.iaea.org/RIPL-3/. This work and the resulting database are extremely important to theoreticians involved in the development and use of nuclear reaction modelling (ALICE, EMPIRE, GNASH, UNF, TALYS) both for theoretical research and nuclear data evaluations. The numerical data and computer codes included in RIPL-3 are arranged in seven segments: MASSES contains ground-state properties of nuclei for about 9000 nuclei, including three theoretical predictions of masses and the evaluated experimental masses of Audi et al. (2003). DISCRETE LEVELS contains 117 datasets (one for each element) with all known level schemes, electromagnetic and γ-ray decay probabilities available from ENSDF in October 2007. NEUTRON RESONANCES contains average resonance parameters prepared on the basis of the evaluations performed by Ignatyuk and Mughabghab. OPTICAL MODEL contains 495 sets of phenomenological optical model parameters defined in a wide energy range. When there are insufficient experimental data, the evaluator has to resort to either global parameterizations or microscopic approaches. Radial density distributions to be used as input for microscopic calculations are stored in the MASSES segment. LEVEL DENSITIES contains phenomenological parameterizations based on the modified Fermi gas and superfluid models and microscopic calculations which are based on a realistic microscopic single-particle level scheme. Partial level densities formulae are also recommended. All tabulated total level densities are consistent with both the recommended average neutron resonance parameters and discrete levels. GAMMA contains parameters that quantify giant resonances, experimental gamma-ray strength functions and methods for calculating gamma emission in statistical model codes. The experimental GDR parameters are represented by Lorentzian fits to the photo-absorption cross sections for 102 nuclides ranging from 51V to 239Pu. FISSION includes global prescriptions for fission barriers and nuclear level densities at fission saddle points based on microscopic HFB calculations constrained by experimental fission cross sections.

RIPL - Reference Input Parameter Library for Calculation of Nuclear Reactions and Nuclear Data Evaluations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Capote, R.; Herman, M.; Oblozinsky, P.

We describe the physics and data included in the Reference Input Parameter Library, which is devoted to input parameters needed in calculations of nuclear reactions and nuclear data evaluations. Advanced modelling codes require substantial numerical input, therefore the International Atomic Energy Agency (IAEA) has worked extensively since 1993 on a library of validated nuclear-model input parameters, referred to as the Reference Input Parameter Library (RIPL). A final RIPL coordinated research project (RIPL-3) was brought to a successful conclusion in December 2008, after 15 years of challenging work carried out through three consecutive IAEA projects. The RIPL-3 library was released inmore » January 2009, and is available on the Web through (http://www-nds.iaea.org/RIPL-3/). This work and the resulting database are extremely important to theoreticians involved in the development and use of nuclear reaction modelling (ALICE, EMPIRE, GNASH, UNF, TALYS) both for theoretical research and nuclear data evaluations. The numerical data and computer codes included in RIPL-3 are arranged in seven segments: MASSES contains ground-state properties of nuclei for about 9000 nuclei, including three theoretical predictions of masses and the evaluated experimental masses of Audi et al. (2003). DISCRETE LEVELS contains 117 datasets (one for each element) with all known level schemes, electromagnetic and {gamma}-ray decay probabilities available from ENSDF in October 2007. NEUTRON RESONANCES contains average resonance parameters prepared on the basis of the evaluations performed by Ignatyuk and Mughabghab. OPTICAL MODEL contains 495 sets of phenomenological optical model parameters defined in a wide energy range. When there are insufficient experimental data, the evaluator has to resort to either global parameterizations or microscopic approaches. Radial density distributions to be used as input for microscopic calculations are stored in the MASSES segment. LEVEL DENSITIES contains phenomenological parameterizations based on the modified Fermi gas and superfluid models and microscopic calculations which are based on a realistic microscopic single-particle level scheme. Partial level densities formulae are also recommended. All tabulated total level densities are consistent with both the recommended average neutron resonance parameters and discrete levels. GAMMA contains parameters that quantify giant resonances, experimental gamma-ray strength functions and methods for calculating gamma emission in statistical model codes. The experimental GDR parameters are represented by Lorentzian fits to the photo-absorption cross sections for 102 nuclides ranging from {sup 51}V to {sup 239}Pu. FISSION includes global prescriptions for fission barriers and nuclear level densities at fission saddle points based on microscopic HFB calculations constrained by experimental fission cross sections.« less

RIPL-Reference Input Parameter Library for Calculation of Nuclear Reactions and Nuclear Data Evaluations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Capote, R.; Herman, M.; Capote,R.

We describe the physics and data included in the Reference Input Parameter Library, which is devoted to input parameters needed in calculations of nuclear reactions and nuclear data evaluations. Advanced modelling codes require substantial numerical input, therefore the International Atomic Energy Agency (IAEA) has worked extensively since 1993 on a library of validated nuclear-model input parameters, referred to as the Reference Input Parameter Library (RIPL). A final RIPL coordinated research project (RIPL-3) was brought to a successful conclusion in December 2008, after 15 years of challenging work carried out through three consecutive IAEA projects. The RIPL-3 library was released inmore » January 2009, and is available on the Web through http://www-nds.iaea.org/RIPL-3/. This work and the resulting database are extremely important to theoreticians involved in the development and use of nuclear reaction modelling (ALICE, EMPIRE, GNASH, UNF, TALYS) both for theoretical research and nuclear data evaluations. The numerical data and computer codes included in RIPL-3 are arranged in seven segments: MASSES contains ground-state properties of nuclei for about 9000 nuclei, including three theoretical predictions of masses and the evaluated experimental masses of Audi et al. (2003). DISCRETE LEVELS contains 117 datasets (one for each element) with all known level schemes, electromagnetic and {gamma}-ray decay probabilities available from ENSDF in October 2007. NEUTRON RESONANCES contains average resonance parameters prepared on the basis of the evaluations performed by Ignatyuk and Mughabghab. OPTICAL MODEL contains 495 sets of phenomenological optical model parameters defined in a wide energy range. When there are insufficient experimental data, the evaluator has to resort to either global parameterizations or microscopic approaches. Radial density distributions to be used as input for microscopic calculations are stored in the MASSES segment. LEVEL DENSITIES contains phenomenological parameterizations based on the modified Fermi gas and superfluid models and microscopic calculations which are based on a realistic microscopic single-particle level scheme. Partial level densities formulae are also recommended. All tabulated total level densities are consistent with both the recommended average neutron resonance parameters and discrete levels. GAMMA contains parameters that quantify giant resonances, experimental gamma-ray strength functions and methods for calculating gamma emission in statistical model codes. The experimental GDR parameters are represented by Lorentzian fits to the photo-absorption cross sections for 102 nuclides ranging from {sup 51}V to {sup 239}Pu. FISSION includes global prescriptions for fission barriers and nuclear level densities at fission saddle points based on microscopic HFB calculations constrained by experimental fission cross sections.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rose, Sunniva J.; Zeiser, Fabio; Wilson, J. N.

Prompt-fission γ rays are responsible for approximately 5% of the total energy released in fission, and therefore important to understand when modeling nuclear reactors. In this work we present prompt γ-ray emission characteristics in fission as a function of the nuclear excitation energy of the fissioning system. Emitted γ-ray spectra were measured, and γ-ray multiplicities and average and total γ energies per fission were determined for the 233U(d,pf) reaction for excitation energies between 4.8 and 10 MeV, and for the 239Pu(d,pf) reaction between 4.5 and 9 MeV. The spectral characteristics show no significant change as a function of excitation energymore » above the fission barrier, despite the fact that an extra ~5 MeV of energy is potentially available in the excited fragments for γ decay. The measured results are compared with model calculations made for prompt γ-ray emission with the fission model code gef. In conclusion, further comparison with previously obtained results from thermal neutron induced fission is made to characterize possible differences arising from using the surrogate (d,p) reaction.« less

Numerical simulation of hypersonic inlet flows with equilibrium or finite rate chemistry

NASA Technical Reports Server (NTRS)

Yu, Sheng-Tao; Hsieh, Kwang-Chung; Shuen, Jian-Shun; Mcbride, Bonnie J.

1988-01-01

An efficient numerical program incorporated with comprehensive high temperature gas property models has been developed to simulate hypersonic inlet flows. The computer program employs an implicit lower-upper time marching scheme to solve the two-dimensional Navier-Stokes equations with variable thermodynamic and transport properties. Both finite-rate and local-equilibrium approaches are adopted in the chemical reaction model for dissociation and ionization of the inlet air. In the finite rate approach, eleven species equations coupled with fluid dynamic equations are solved simultaneously. In the local-equilibrium approach, instead of solving species equations, an efficient chemical equilibrium package has been developed and incorporated into the flow code to obtain chemical compositions directly. Gas properties for the reaction products species are calculated by methods of statistical mechanics and fit to a polynomial form for C(p). In the present study, since the chemical reaction time is comparable to the flow residence time, the local-equilibrium model underpredicts the temperature in the shock layer. Significant differences of predicted chemical compositions in shock layer between finite rate and local-equilibrium approaches have been observed.

Suite of Benchmark Tests to Conduct Mesh-Convergence Analysis of Nonlinear and Non-constant Coefficient Transport Codes

NASA Astrophysics Data System (ADS)

Zamani, K.; Bombardelli, F. A.

2014-12-01

Verification of geophysics codes is imperative to avoid serious academic as well as practical consequences. In case that access to any given source code is not possible, the Method of Manufactured Solution (MMS) cannot be employed in code verification. In contrast, employing the Method of Exact Solution (MES) has several practical advantages. In this research, we first provide four new one-dimensional analytical solutions designed for code verification; these solutions are able to uncover the particular imperfections of the Advection-diffusion-reaction equation, such as nonlinear advection, diffusion or source terms, as well as non-constant coefficient equations. After that, we provide a solution of Burgers' equation in a novel setup. Proposed solutions satisfy the continuity of mass for the ambient flow, which is a crucial factor for coupled hydrodynamics-transport solvers. Then, we use the derived analytical solutions for code verification. To clarify gray-literature issues in the verification of transport codes, we designed a comprehensive test suite to uncover any imperfection in transport solvers via a hierarchical increase in the level of tests' complexity. The test suite includes hundreds of unit tests and system tests to check vis-a-vis the portions of the code. Examples for checking the suite start by testing a simple case of unidirectional advection; then, bidirectional advection and tidal flow and build up to nonlinear cases. We design tests to check nonlinearity in velocity, dispersivity and reactions. The concealing effect of scales (Peclet and Damkohler numbers) on the mesh-convergence study and appropriate remedies are also discussed. For the cases in which the appropriate benchmarks for mesh convergence study are not available, we utilize symmetry. Auxiliary subroutines for automation of the test suite and report generation are designed. All in all, the test package is not only a robust tool for code verification but it also provides comprehensive insight on the ADR solvers capabilities. Such information is essential for any rigorous computational modeling of ADR equation for surface/subsurface pollution transport. We also convey our experiences in finding several errors which were not detectable with routine verification techniques.

Analysis of xRAGE and flag high explosive burn models with PBX 9404 cylinder tests

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harrier, Danielle; Andersen, Kyle Richard

High explosives are energetic materials that release their chemical energy in a short interval of time. They are able to generate extreme heat and pressure by a shock driven chemical decomposition reaction, which makes them valuable tools that must be understood. This study investigated the accuracy and performance of two Los Alamos National Laboratory hydrodynamic codes, which are used to determine the behavior of explosives within a variety of systems: xRAGE which utilizes an Eulerian mesh, and FLAG with utilizes a Lagrangian mesh. Various programmed and reactive burn models within both codes were tested using a copper cylinder expansion test.more » The test was based on a recent experimental setup which contained the plastic bonded explosive PBX 9404. Detonation velocity versus time curves for this explosive were obtained using Photon Doppler Velocimetry (PDV). The modeled results from each of the burn models tested were then compared to one another and to the experimental results. This study validate« less

Extension of a Kinetic Approach to Chemical Reactions to Electronic Energy Levels and Reactions Involving Charged Species With Application to DSMC Simulations

NASA Technical Reports Server (NTRS)

Liechty, Derek S.

2013-01-01

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for nearequilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion of the heating and is then compared to the total heating measured in flight.

The Infobiotics Workbench: an integrated in silico modelling platform for Systems and Synthetic Biology.

PubMed

Blakes, Jonathan; Twycross, Jamie; Romero-Campero, Francisco Jose; Krasnogor, Natalio

2011-12-01

The Infobiotics Workbench is an integrated software suite incorporating model specification, simulation, parameter optimization and model checking for Systems and Synthetic Biology. A modular model specification allows for straightforward creation of large-scale models containing many compartments and reactions. Models are simulated either using stochastic simulation or numerical integration, and visualized in time and space. Model parameters and structure can be optimized with evolutionary algorithms, and model properties calculated using probabilistic model checking. Source code and binaries for Linux, Mac and Windows are available at http://www.infobiotics.org/infobiotics-workbench/; released under the GNU General Public License (GPL) version 3. Natalio.Krasnogor@nottingham.ac.uk.

A generalized chemistry version of SPARK

NASA Technical Reports Server (NTRS)

Carpenter, Mark H.

1988-01-01

An extension of the reacting H2-air computer code SPARK is presented, which enables the code to be used on any reacting flow problem. Routines are developed calculating in a general fashion, the reaction rates, and chemical Jacobians of any reacting system. In addition, an equilibrium routine is added so that the code will have frozen, finite rate, and equilibrium capabilities. The reaction rate for the species is determined from the law of mass action using Arrhenius expressions for the rate constants. The Jacobian routines are determined by numerically or analytically differentiating the law of mass action for each species. The equilibrium routine is based on a Gibbs free energy minimization routine. The routines are written in FORTRAN 77, with special consideration given to vectorization. Run times for the generalized routines are generally 20 percent slower than reaction specific routines. The numerical efficiency of the generalized analytical Jacobian, however, is nearly 300 percent better than the reaction specific numerical Jacobian used in SPARK.

Adding kinetics and hydrodynamics to the CHEETAH thermochemical code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fried, L.E., Howard, W.M., Souers, P.C.

1997-01-15

In FY96 we released CHEETAH 1.40, which made extensive improvements on the stability and user friendliness of the code. CHEETAH now has over 175 users in government, academia, and industry. Efforts have also been focused on adding new advanced features to CHEETAH 2.0, which is scheduled for release in FY97. We have added a new chemical kinetics capability to CHEETAH. In the past, CHEETAH assumed complete thermodynamic equilibrium and independence of time. The addition of a chemical kinetic framework will allow for modeling of time-dependent phenomena, such as partial combustion and detonation in composite explosives with large reaction zones. Wemore » have implemented a Wood-Kirkwood detonation framework in CHEETAH, which allows for the treatment of nonideal detonations and explosive failure. A second major effort in the project this year has been linking CHEETAH to hydrodynamic codes to yield an improved HE product equation of state. We have linked CHEETAH to 1- and 2-D hydrodynamic codes, and have compared the code to experimental data. 15 refs., 13 figs., 1 tab.« less

PubMed Central

Perreault, C

1981-01-01

Human leukocyte antigens (HLA) are transmembrane bicatenar glycoproteins; their heavy chain is coded by chromosome 6 and carries allotypic determinants. These molecules are present in nearly every cell, tissue and biologic fluid. Their congenital absence from fibroblasts is associated with progeria, while their absence from lymphocytes is associated with immunodeficiency. HLA antigens are usually studied microlymphocytotoxicity tests. The numerous cross-reactions encountered make the interpretation of results quite difficult. To clearly understand these reactions a complex-complex model is mandatory. The antigen, the HLA molecule, is complex since it carries many antigenic determinants; some of them are private ("subtypic"), while others are public ("subtypic"). Anti-HLA antibodies are also complex since they are heterogeneous, reacting with variable affinity with different antigenic determinants. The in vitro cross-reactions represent a partial explanation for varying cross-immunogenicity in vivo. PMID:7008927

Systematic measurement of double-differential neutron production cross sections for deuteron-induced reactions at an incident energy of 102 MeV

NASA Astrophysics Data System (ADS)

Araki, Shouhei; Watanabe, Yukinobu; Kitajima, Mizuki; Sadamatsu, Hiroki; Nakano, Keita; Kin, Tadahiro; Iwamoto, Yosuke; Satoh, Daiki; Hagiwara, Masayuki; Yashima, Hiroshi; Shima, Tatsushi

2017-01-01

Double-differential neutron production cross sections (DDXs) for deuteron-induced reactions on Li, Be, C, Al, Cu, and Nb at 102 MeV were measured at forward angles ≤25° by means of a time of flight (TOF) method with NE213 liquid organic scintillators at the Research Center of Nuclear Physics (RCNP), Osaka University. The experimental DDXs and energy-integrated cross sections were compared with TENDL-2015 data and Particle and Heavy Ion Transport code System (PHITS) calculation using a combination of the KUROTAMA model, the Liege Intra-Nuclear Cascade model, and the generalized evaporation model. The PHITS calculation showed better agreement with the experimental results than TENDL-2015 for all target nuclei, although the shape of the broad peak around 50 MeV was not satisfactorily reproduced by the PHITS calculation.

The galactic luminous supersoft X-ray source RXJ0925.7-4758 / MR Vel

NASA Astrophysics Data System (ADS)

Prodhani, Nandita; Baruah, Monmoyuri

2018-02-01

A steady-state model has been considered to explain the observed properties of the LSSS RXJ0925.7-4748 / MR Vel. The steady-state models consist of a C-O core surrounded by a hydrogen-rich envelope of the solar abundances. At the bottom of the envelope, hydrogen is burned at the same rate as the star accreted it. Using the most recent proton capturing reaction rates and β -decay rates, the cyclic reactions have been studied. In the present work, effort has been made to explain the observed characteristics of the source RXJ0925.7-4758 / MR Vel considering the above mentioned model. The calculated values of luminosity (8.56 × 10^{37} erg s^{-1}) and effective temperature (94.19 eV) tally well with the observed one. Photoionisation code CLOUDY has been used to explain the observed absorption edges in the spectrum of RXJ0925.7-4758 / MR Vel.

A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling

USGS Publications Warehouse

Palandri, James L.; Kharaka, Yousif K.

2004-01-01

Geochemical reaction path modeling is useful for rapidly assessing the extent of water-aqueous-gas interactions both in natural systems and in industrial processes. Modeling of some systems, such as those at low temperature with relatively high hydrologic flow rates, or those perturbed by the subsurface injection of industrial waste such as CO2 or H2S, must account for the relatively slow kinetics of mineral-gas-water interactions. We have therefore compiled parameters conforming to a general Arrhenius-type rate equation, for over 70 minerals, including phases from all the major classes of silicates, most carbonates, and many other non-silicates. The compiled dissolution rate constants range from -0.21 log moles m-2 s-1 for halite, to -17.44 log moles m-2 s-1 for kyanite, for conditions far from equilibrium, at 25 ?C, and pH near neutral. These data have been added to a computer code that simulates an infinitely well-stirred batch reactor, allowing computation of mass transfer as a function of time. Actual equilibration rates are expected to be much slower than those predicted by the selected computer code, primarily because actual geochemical processes commonly involve flow through porous or fractured media, wherein the development of concentration gradients in the aqueous phase near mineral surfaces, which results in decreased absolute chemical affinity and slower reaction rates. Further differences between observed and computed reaction rates may occur because of variables beyond the scope of most geochemical simulators, such as variation in grain size, aquifer heterogeneity, preferred fluid flow paths, primary and secondary mineral coatings, and secondary minerals that may lead to decreased porosity and clogged pore throats.

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.

Developing Discontinuous Galerkin Methods for Solving Multiphysics Problems in General Relativity

NASA Astrophysics Data System (ADS)

Kidder, Lawrence; Field, Scott; Teukolsky, Saul; Foucart, Francois; SXS Collaboration

2016-03-01

Multi-messenger observations of the merger of black hole-neutron star and neutron star-neutron star binaries, and of supernova explosions will probe fundamental physics inaccessible to terrestrial experiments. Modeling these systems requires a relativistic treatment of hydrodynamics, including magnetic fields, as well as neutrino transport and nuclear reactions. The accuracy, efficiency, and robustness of current codes that treat all of these problems is not sufficient to keep up with the observational needs. We are building a new numerical code that uses the Discontinuous Galerkin method with a task-based parallelization strategy, a promising combination that will allow multiphysics applications to be treated both accurately and efficiently on petascale and exascale machines. The code will scale to more than 100,000 cores for efficient exploration of the parameter space of potential sources and allowed physics, and the high-fidelity predictions needed to realize the promise of multi-messenger astronomy. I will discuss the current status of the development of this new code.

Modeling of Transmittance Degradation Caused by Optical Surface Contamination by Atomic Oxygen Reaction with Adsorbed Silicones

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.

Simulation of the effects of sub-breakdown electric fields on the chemical kinetics in nonpremixed counterflow methane/air flames

NASA Astrophysics Data System (ADS)

Belhi, Memdouh; Im, Hong; Computational Reacting Flows Laboratory, Clean Combustion Research Center Team

2017-11-01

The effects of an electric field on the combustion kinetics in nonpremixed counterflow methane/air flames were investigated via one-dimensional numerical simulations. A classical fluid model coupling Poison's equation with transport equations for combustion species and electric field-induced particles was used. A methane-air reaction mechanism accounting for the natural ionization in flames was combined with a set of reactions that describe the formation of active particles induced by the electric field. Kinetic parameters for electron-impact reactions and transport coefficients of electrons were modeled as functions of reduced electric field via solutions to the Boltzmann kinetic equation using the BOLSIG code. Mobility of ions was computed based on the (n,6,4) and coulomb interaction potentials, while the diffusion coefficient was approximated from the mobility using Einstein relation. Contributions of electron dissociation, excitation and ionization processes were characterized quantitatively. An analysis to identify the plasma regime where the electric field can alter the combustion kinetic was proposed.

Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism

DOE PAGES

Filatov, Michael; Liu, Fang; Martínez, Todd J.

2017-07-21

The state-averaged (SA) spin restricted ensemble referenced Kohn-Sham (REKS) method and its state interaction (SI) extension, SI-SA-REKS, enable one to describe correctly the shape of the ground and excited potential energy surfaces of molecules undergoing bond breaking/bond formation reactions including features such as conical intersections crucial for theoretical modeling of non-adiabatic reactions. Until recently, application of the SA-REKS and SI-SA-REKS methods to modeling the dynamics of such reactions was obstructed due to the lack of the analytical energy derivatives. Here, the analytical derivatives of the individual SA-REKS and SI-SA-REKS energies are derived. The final analytic gradient expressions are formulated entirelymore » in terms of traces of matrix products and are presented in the form convenient for implementation in the traditional quantum chemical codes employing basis set expansions of the molecular orbitals. Finally, we will describe the implementation and benchmarking of the derived formalism in a subsequent article of this series.« less

Boost-phase discrimination research activities

NASA Technical Reports Server (NTRS)

Cooper, David M.; Deiwert, George S.

1989-01-01

Theoretical research in two areas was performed. The aerothermodynamics research focused on the hard-body and rocket plume flows. Analytical real gas models to describe finite rate chemistry were developed and incorporated into the three-dimensional flow codes. New numerical algorithms capable of treating multi-species reacting gas equations and treating flows with large gradients were also developed. The computational chemistry research focused on the determination of spectral radiative intensity factors, transport properties and reaction rates. Ab initio solutions to the Schrodinger equation provided potential energy curves transition moments (radiative probabilities and strengths) and potential energy surfaces. These surfaces were then coupled with classical particle reactive trajectories to compute reaction cross-sections and rates.

Integrated Disposal Facility FY 2012 Glass Testing Summary Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pierce, Eric M.; Kerisit, Sebastien N.; Krogstad, Eirik J.

2013-03-29

PNNL is conducting work to provide the technical basis for estimating radionuclide release from the engineered portion of the disposal facility for Hanford immobilized low-activity waste (ILAW). Before the ILAW can be disposed, DOE must conduct a performance assessment (PA) for the Integrated Disposal Facility (IDF) that describes the long-term impacts of the disposal facility on public health and environmental resources. As part of the ILAW glass testing program, PNNL is implementing a strategy, consisting of experimentation and modeling, to provide the technical basis for estimating radionuclide release from the glass waste form in support of future IDF PAs. Keymore » activities in FY12 include upgrading the STOMP/eSTOMP codes to do near-field modeling, geochemical modeling of PCT tests to determine the reaction network to be used in the STOMP codes, conducting PUF tests on selected glasses to simulate and accelerate glass weathering, developing a Monte Carlo simulation tool to predict the characteristics of the weathered glass reaction layer as a function of glass composition, and characterizing glasses and soil samples exhumed from an 8-year lysimeter test. The purpose of this report is to summarize the progress made in fiscal year (FY) 2012 and the first quarter of FY 2013 toward implementing the strategy with the goal of developing an understanding of the long-term corrosion behavior of LAW glasses.« less

Experimental benchmark of kinetic simulations of capacitively coupled plasmas in molecular gases

NASA Astrophysics Data System (ADS)

Donkó, Z.; Derzsi, A.; Korolov, I.; Hartmann, P.; Brandt, S.; Schulze, J.; Berger, B.; Koepke, M.; Bruneau, B.; Johnson, E.; Lafleur, T.; Booth, J.-P.; Gibson, A. R.; O'Connell, D.; Gans, T.

2018-01-01

We discuss the origin of uncertainties in the results of numerical simulations of low-temperature plasma sources, focusing on capacitively coupled plasmas. These sources can be operated in various gases/gas mixtures, over a wide domain of excitation frequency, voltage, and gas pressure. At low pressures, the non-equilibrium character of the charged particle transport prevails and particle-based simulations become the primary tools for their numerical description. The particle-in-cell method, complemented with Monte Carlo type description of collision processes, is a well-established approach for this purpose. Codes based on this technique have been developed by several authors/groups, and have been benchmarked with each other in some cases. Such benchmarking demonstrates the correctness of the codes, but the underlying physical model remains unvalidated. This is a key point, as this model should ideally account for all important plasma chemical reactions as well as for the plasma-surface interaction via including specific surface reaction coefficients (electron yields, sticking coefficients, etc). In order to test the models rigorously, comparison with experimental ‘benchmark data’ is necessary. Examples will be given regarding the studies of electron power absorption modes in O2, and CF4-Ar discharges, as well as on the effect of modifications of the parameters of certain elementary processes on the computed discharge characteristics in O2 capacitively coupled plasmas.

Vaporization and Zonal Mixing in Performance Modeling of Advanced LOX-Methane Rockets

NASA Technical Reports Server (NTRS)

Williams, George J., Jr.; Stiegemeier, Benjamin R.

2013-01-01

Initial modeling of LOX-Methane reaction control (RCE) 100 lbf thrusters and larger, 5500 lbf thrusters with the TDK/VIPER code has shown good agreement with sea-level and altitude test data. However, the vaporization and zonal mixing upstream of the compressible flow stage of the models leveraged empirical trends to match the sea-level data. This was necessary in part because the codes are designed primarily to handle the compressible part of the flow (i.e. contraction through expansion) and in part because there was limited data on the thrusters themselves on which to base a rigorous model. A more rigorous model has been developed which includes detailed vaporization trends based on element type and geometry, radial variations in mixture ratio within each of the "zones" associated with elements and not just between zones of different element types, and, to the extent possible, updated kinetic rates. The Spray Combustion Analysis Program (SCAP) was leveraged to support assumptions in the vaporization trends. Data of both thrusters is revisited and the model maintains a good predictive capability while addressing some of the major limitations of the previous version.

Chemical and physical characterization of the first stages of protoplanetary disk formation

NASA Astrophysics Data System (ADS)

Hincelin, Ugo

2012-12-01

Low mass stars, like our Sun, are born from the collapse of a molecular cloud. The matter falls in the center of the cloud, creating a protoplanetary disk surrounding a protostar. Planets and other Solar System bodies will be formed in the disk. The chemical composition of the interstellar matter and its evolution during the formation of the disk are important to better understand the formation process of these objects. I studied the chemical and physical evolution of this matter, from the cloud to the disk, using the chemical gas-grain code Nautilus. A sensitivity study to some parameters of the code (such as elemental abundances and parameters of grain surface chemistry) has been done. More particularly, the updates of rate coefficients and branching ratios of the reactions of our chemical network showed their importance, such as on the abundances of some chemical species, and on the code sensitivity to others parameters. Several physical models of collapsing dense core have also been considered. The more complex and solid approach has been to interface our chemical code with the radiation-magneto-hydrodynamic model of stellar formation RAMSES, in order to model in three dimensions the physical and chemical evolution of a young disk formation. Our study showed that the disk keeps imprints of the past history of the matter, and so its chemical composition is sensitive to the initial conditions.

Development of a reactive burn model based on an explicit viscoplastic pore collapse model

NASA Astrophysics Data System (ADS)

Bouton, E.; Lefrançois, A.; Belmas, R.

2017-01-01

The aim of this study is to develop a reactive burn model based upon a microscopic hot spot model to compute the shock-initiation of pressed TATB high explosives. Such a model has been implemented in a lagrangian hydrodynamic code. In our calculations, 8 pore radii, ranging from 40 nm to 0.63 μm, have been taken into account and the porosity fraction associated to each void radius has been deduced from the Ultra-Small-Angle X-ray Scattering measurements (USAXS) for PBX-9502. The last parameter of our model is a burn rate that depends on three variables. The first two are the reaction progress variable and the lead shock pressure, the last one is the chemical reaction site number produced in the flow and calculated by the microscopic model. This burn rate has been calibrated by fitting pressure, velocity profiles and run distances to detonation. As the computed results are in close agreement with the measured ones, this model is able to perform a wide variety of numerical simulations including single, double shock waves and the desensitization phenomenon.

PHITS-2.76, Particle and Heavy Ion Transport code System

DOE Office of Scientific and Technical Information (OSTI.GOV)

2015-08-01

Version 03 PHITS can deal with the transport of almost all particles (nucleons, nuclei, mesons, photons, and electrons) over wide energy ranges, using several nuclear reaction models and nuclear data libraries. Geometrical configuration of the simulation can be set with GG (General Geometry) or CG (Combinatorial Geometry). Various quantities such as heat deposition, track length and production yields can be deduced from the simulation, using implemented estimator functions called "tally". The code also has a function to draw 2D and 3D figures of the calculated results as well as the setup geometries, using a code ANGEL. The physical processes includedmore » in PHITS can be divided into two categories, transport process and collision process. In the transport process, PHITS can simulate motion of particles under external fields such as magnetic and gravity. Without the external fields, neutral particles move along a straight trajectory with constant energy up to the next collision point. However, charge particles interact many times with electrons in the material losing energy and changing direction. PHITS treats ionization processes not as collision but as a transport process, using the continuous-slowing-down approximation. The average stopping power is given by the charge density of the material and the momentum of the particle taking into account the fluctuations of the energy loss and the angular deviation. In the collision process, PHITS can simulate the elastic and inelastic interactions as well as decay of particles. The total reaction cross section, or the life time of the particle is an essential quantity in the determination of the mean free path of the transport particle. According to the mean free path, PHITS chooses the next collision point using the Monte Carlo method. To generate the secondary particles of the collision, we need the information of the final states of the collision. For neutron induced reactions in low energy region, PHITS employs the cross sections from evaluated nuclear data libraries JENDL-4.0 (Shibata et al 2011). For high energy neutrons and other particles, we have incorporated several models such as JAM (Nara et al 1999), INCL (Cugnon et al 2011), INCL-ELF (Sawada et al 2012) and JQMD (Niita et al 1995) to simulate nuclear reactions up to 100 GeV/u. The special features of PHITS are the event generator mode (Iwamoto et al 2007) and the microdosimetric function (Sato et al 2009). Owing to the event generator mode, PHITS can determine the profiles of all secondary particles generated from a single nuclear interaction even using nuclear data libraries, taking the momentum and energy conservations into account. The microdosimetric function gives the probability densities of deposition energy in microscopic sites such as lineal energy y and specific energy z, using the mathematical model developed based on the results of the track structure simulation. These features are very important for various purposes such as the estimations of soft-error rates of semi-conductor devices induced by neutrons, and relative biological effectiveness of charged particles. From version 2.64, Prompt gamma spectrum and isomer production rates can be precisely estimated, owing to the implementation of EBITEM (ENSDF-Based Isomeric Transition and isomEr production Model). The photo-nuclear reaction model was improved up to 140 MeV. From version 2.76, electron and photon transport algorithm based on EGS5 (Hirayama et al. 2005) was incorporated. Models for describing photo-nuclear reaction above 140 MeV and muon-nuclear reaction were implemented. Event-generator mode version 2 was developed. Relativistic theory can be considered in the JQMD model.« less

Cantera and Cantera Electrolyte Thermodynamics Objects

DOE Office of Scientific and Technical Information (OSTI.GOV)

John Hewson, Harry Moffat

Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes. It is a multi-organizational effort to create and formulate high quality 0D and 1D constitutive modeling tools for reactive transport codes.Institutions involved with the effort include Sandia, MIT, Colorado School of Mines, U. Texas, NASA, and Oak Ridge National Labs. Specific to Sandia's contributions, the Cantera Electrolyte Thermo Objects (CETO) packages is comprised of add-on routines for Cantera that handle electrolyte thermochemistry and reactions within the overall Cantera package. Cantera is a C++ Cal Tech code that handles gas phase species transport, reaction,more » and thermodynamics. With this addition, Cantera can be extended to handle problems involving liquid phase reactions and transport in electrolyte systems, and phase equilibrium problemsinvolving concentrated electrolytes and gas/solid phases. A full treatment of molten salt thermodynamics and transport has also been implemented in CETO. The routines themselves consist of .cpp and .h files containing C++ objects that are derived from parent Cantera objects representing thermodynamic functions. They are linked unto the main Cantera libraries when requested by the user. As an addendum to the main thermodynamics objects, several utility applications are provided. The first is multiphase Gibbs free energy minimizer based on the vcs algorithm, called vcs_cantera. This code allows for the calculation of thermodynamic equilibrium in multiple phases at constant temperature and pressure. Note, a similar code capability exists already in Cantera. This version follows the same algorithm, but gas a different code-base starting point, and is used as a research tool for algorithm development. The second program, cttables, prints out tables of thermodynamic and kinetic information for thermodynamic and kinetic objects within Cantera. This program serves as a "Get the numbers out" utility for Cantera, and as such it is very useful as a verification tool. These add-on utilities are encapsulated into a directory structure named cantera_apps, whose installation uses autoconf and also utilizes Cantera's application environment (i.e., they utilize Cantera as a library).« less

LSENS: A General Chemical Kinetics and Sensitivity Analysis Code for homogeneous gas-phase reactions. Part 1: Theory and numerical solution procedures

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.

MT3D-USGS version 1: A U.S. Geological Survey release of MT3DMS updated with new and expanded transport capabilities for use with MODFLOW

USGS Publications Warehouse

Bedekar, Vivek; Morway, Eric D.; Langevin, Christian D.; Tonkin, Matthew J.

2016-09-30

MT3D-USGS, a U.S. Geological Survey updated release of the groundwater solute transport code MT3DMS, includes new transport modeling capabilities to accommodate flow terms calculated by MODFLOW packages that were previously unsupported by MT3DMS and to provide greater flexibility in the simulation of solute transport and reactive solute transport. Unsaturated-zone transport and transport within streams and lakes, including solute exchange with connected groundwater, are among the new capabilities included in the MT3D-USGS code. MT3D-USGS also includes the capability to route a solute through dry cells that may occur in the Newton-Raphson formulation of MODFLOW (that is, MODFLOW-NWT). New chemical reaction Package options include the ability to simulate inter-species reactions and parent-daughter chain reactions. A new pump-and-treat recirculation package enables the simulation of dynamic recirculation with or without treatment for combinations of wells that are represented in the flow model, mimicking the above-ground treatment of extracted water. A reformulation of the treatment of transient mass storage improves conservation of mass and yields solutions for better agreement with analytical benchmarks. Several additional features of MT3D-USGS are (1) the separate specification of the partitioning coefficient (Kd) within mobile and immobile domains; (2) the capability to assign prescribed concentrations to the top-most active layer; (3) the change in mass storage owing to the change in water volume now appears as its own budget item in the global mass balance summary; (4) the ability to ignore cross-dispersion terms; (5) the definition of Hydrocarbon Spill-Source Package (HSS) mass loading zones using regular and irregular polygons, in addition to the currently supported circular zones; and (6) the ability to specify an absolute minimum thickness rather than the default percent minimum thickness in dry-cell circumstances.Benchmark problems that implement the new features and packages test the accuracy of new code through comparison to analytical benchmarks, as well as to solutions from other published codes. The input file structure for MT3D-USGS adheres to MT3DMS conventions for backward compatibility: the new capabilities and packages described herein are readily invoked by adding three-letter package name acronyms to the name file or by setting input flags as needed. Memory is managed in MT3D-USGS using FORTRAN modules in order to simplify code development and expansion.

CXTFIT/Excel A modular adaptable code for parameter estimation, sensitivity analysis and uncertainty analysis for laboratory or field tracer experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tang, Guoping; Mayes, Melanie; Parker, Jack C

2010-01-01

We implemented the widely used CXTFIT code in Excel to provide flexibility and added sensitivity and uncertainty analysis functions to improve transport parameter estimation and to facilitate model discrimination for multi-tracer experiments on structured soils. Analytical solutions for one-dimensional equilibrium and nonequilibrium convection dispersion equations were coded as VBA functions so that they could be used as ordinary math functions in Excel for forward predictions. Macros with user-friendly interfaces were developed for optimization, sensitivity analysis, uncertainty analysis, error propagation, response surface calculation, and Monte Carlo analysis. As a result, any parameter with transformations (e.g., dimensionless, log-transformed, species-dependent reactions, etc.) couldmore » be estimated with uncertainty and sensitivity quantification for multiple tracer data at multiple locations and times. Prior information and observation errors could be incorporated into the weighted nonlinear least squares method with a penalty function. Users are able to change selected parameter values and view the results via embedded graphics, resulting in a flexible tool applicable to modeling transport processes and to teaching students about parameter estimation. The code was verified by comparing to a number of benchmarks with CXTFIT 2.0. It was applied to improve parameter estimation for four typical tracer experiment data sets in the literature using multi-model evaluation and comparison. Additional examples were included to illustrate the flexibilities and advantages of CXTFIT/Excel. The VBA macros were designed for general purpose and could be used for any parameter estimation/model calibration when the forward solution is implemented in Excel. A step-by-step tutorial, example Excel files and the code are provided as supplemental material.« less

The Role of Viscosity in TATB Hot Spot Ignition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fried, L E; Zepeda-Ruis, L; Howard, W M

2011-08-02

The role of dissipative effects, such as viscosity, in the ignition of high explosive pores is investigated using a coupled chemical, thermal, and hydrodynamic model. Chemical reactions are tracked with the Cheetah thermochemical code coupled to the ALE3D hydrodynamic code. We perform molecular dynamics simulations to determine the viscosity of liquid TATB. We also analyze shock wave experiments to obtain an estimate for the shock viscosity of TATB. Using the lower bound liquid-like viscosities, we find that the pore collapse is hydrodynamic in nature. Using the upper bound viscosity from shock wave experiments, we find that the pore collapse ismore » closest to the viscous limit.« less

TOUGHREACT: a new code of the TOUGH Family for Non-Isothermal multiphase reactive geochemical transport in variably saturated geologic media

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Tianfu; Sonnenthal, Eric; Spycher, Nicolas

Coupled modeling of subsurface multiphase fluid and heat flow, solute transport and chemical reactions can be used for the assessment of acid mine drainage remediation, waste disposal sites, hydrothermal convection, contaminant transport, and groundwater quality. We have developed a comprehensive numerical simulator, TOUGHREACT, which considers non-isothermal multi-component chemical transport in both liquid and gas phases. A wide range of subsurface thermo-physical-chemical processes is considered under various thermohydrological and geochemical conditions of pressure, temperature, water saturation, and ionic strength. The code can be applied to one-, two- or three-dimensional porous and fractured media with physical and chemical heterogeneity.

Direct simulations of chemically reacting turbulent mixing layers

NASA Technical Reports Server (NTRS)

Riley, J. J.; Metcalfe, R. W.

1984-01-01

The report presents the results of direct numerical simulations of chemically reacting turbulent mixing layers. The work consists of two parts: (1) the development and testing of a spectral numerical computer code that treats the diffusion reaction equations; and (2) the simulation of a series of cases of chemical reactions occurring on mixing layers. The reaction considered is a binary, irreversible reaction with no heat release. The reacting species are nonpremixed. The results of the numerical tests indicate that the high accuracy of the spectral methods observed for rigid body rotation are also obtained when diffusion, reaction, and more complex flows are considered. In the simulations, the effects of vortex rollup and smaller scale turbulence on the overall reaction rates are investigated. The simulation results are found to be in approximate agreement with similarity theory. Comparisons of simulation results with certain modeling hypotheses indicate limitations in these hypotheses. The nondimensional product thickness computed from the simulations is compared with laboratory values and is found to be in reasonable agreement, especially since there are no adjustable constants in the method.

LSENS, A General Chemical Kinetics and Sensitivity Analysis Code for Homogeneous Gas-Phase Reactions. Part 2; Code Description and Usage

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.

Updated Chemical Kinetics and Sensitivity Analysis Code

NASA Technical Reports Server (NTRS)

Radhakrishnan, Krishnan

2005-01-01

An updated version of the General Chemical Kinetics and Sensitivity Analysis (LSENS) computer code has become available. A prior version of LSENS was described in "Program Helps to Determine Chemical-Reaction Mechanisms" (LEW-15758), NASA Tech Briefs, Vol. 19, No. 5 (May 1995), page 66. To recapitulate: LSENS solves complex, homogeneous, gas-phase, chemical-kinetics problems (e.g., combustion of fuels) that are represented by sets of many coupled, nonlinear, first-order ordinary differential equations. LSENS has been designed for flexibility, convenience, and computational efficiency. The present version of LSENS incorporates mathematical models for (1) a static system; (2) steady, one-dimensional inviscid flow; (3) reaction behind an incident shock wave, including boundary layer correction; (4) a perfectly stirred reactor; and (5) a perfectly stirred reactor followed by a plug-flow reactor. In addition, LSENS can compute equilibrium properties for the following assigned states: enthalpy and pressure, temperature and pressure, internal energy and volume, and temperature and volume. For static and one-dimensional-flow problems, including those behind an incident shock wave and following a perfectly stirred reactor calculation, LSENS can compute sensitivity coefficients of dependent variables and their derivatives, with respect to the initial values of dependent variables and/or the rate-coefficient parameters of the chemical reactions.

The NATA code: Theory and analysis, volume 1. [user manuals (computer programming) - gas dynamics, wind tunnels

NASA Technical Reports Server (NTRS)

Bade, W. L.; Yos, J. M.

1975-01-01

A computer program for calculating quasi-one-dimensional gas flow in axisymmetric and two-dimensional nozzles and rectangular channels is presented. Flow is assumed to start from a state of thermochemical equilibrium at a high temperature in an upstream reservoir. The program provides solutions based on frozen chemistry, chemical equilibrium, and nonequilibrium flow with finite reaction rates. Electronic nonequilibrium effects can be included using a two-temperature model. An approximate laminar boundary layer calculation is given for the shear and heat flux on the nozzle wall. Boundary layer displacement effects on the inviscid flow are considered also. Chemical equilibrium and transport property calculations are provided by subroutines. The code contains precoded thermochemical, chemical kinetic, and transport cross section data for high-temperature air, CO2-N2-Ar mixtures, helium, and argon. It provides calculations of the stagnation conditions on axisymmetric or two-dimensional models, and of the conditions on the flat surface of a blunt wedge. The primary purpose of the code is to describe the flow conditions and test conditions in electric arc heated wind tunnels.

Role of tunnelling in complete and incomplete fusion induced by 9Be on 169Tm and 187Re targets at around barrier energies

NASA Astrophysics Data System (ADS)

Kharab, Rajesh; Chahal, Rajiv; Kumar, Rajiv

2017-04-01

We have analyzed the complete and incomplete fusion excitation function for 9Be +169Tm, 187Re reactions at around barrier energies using the code PLATYPUS based on classical dynamical model. The quantum mechanical tunnelling correction is incorporated at near and sub barrier energies which significantly improves the matching between the data and prediction.

Modelling of the reactive transport for rock salt-brine in geological repository systems based on improved thermodynamic database (Invited)

NASA Astrophysics Data System (ADS)

Müller, W.; Alkan, H.; Xie, M.; Moog, H.; Sonnenthal, E. L.

2009-12-01

The release and migration of toxic contaminants from the disposed wastes is one of the main issues in long-term safety assessment of geological repositories. In the engineered and geological barriers around the nuclear waste emplacements chemical interactions between the components of the system may affect the isolation properties considerably. As the chemical issues change the transport properties in the near and far field of a nuclear repository, modelling of the transport should also take the chemistry into account. The reactive transport modelling consists of two main components: a code that combines the possible chemical reactions with thermo-hydrogeological processes interactively and a thermodynamic databank supporting the required parameters for the calculation of the chemical reactions. In the last decade many thermo-hydrogeological codes were upgraded to include the modelling of the chemical processes. TOUGHREACT is one of these codes. This is an extension of the well known simulator TOUGH2 for modelling geoprocesses. The code is developed by LBNL (Lawrence Berkeley National Laboratory, Univ. of California) for the simulation of the multi-phase transport of gas and liquid in porous media including heat transfer. After the release of its first version in 1998, this code has been applied and improved many times in conjunction with considerations for nuclear waste emplacement. A recent version has been extended to calculate ion activities in concentrated salt solutions applying the Pitzer model. In TOUGHREACT, the incorporated equation of state module ECO2N is applied as the EOS module for non-isothermal multiphase flow in a fluid system of H2O-NaCl-CO2. The partitioning of H2O and CO2 between liquid and gas phases is modelled as a function of temperature, pressure, and salinity. This module is applicable for waste repositories being expected to generate or having originally CO2 in the fluid system. The enhanced TOUGHREACT uses an EQ3/6-formatted database for both Pitzer ion-interaction parameters and thermodynamic equilibrium constants. The reliability of the parameters is as important as the accuracy of the modelling tool. For this purpose the project THEREDA (www.thereda.de)was set up. The project aims at a comprehensive and internally consistent thermodynamic reference database for geochemical modelling of near and far-field processes occurring in repositories for radioactive wastes in various host rock formations. In the framework of the project all data necessary to perform thermodynamic equilibrium calculations for elevated temperature in the system of oceanic salts are under revision, and it is expected that related data will be available for download by 2010-03. In this paper the geochemical issues that can play an essential role for the transport of radioactive contaminants within and around waste repositories are discussed. Some generic calculations are given to illustrate the geochemical interactions and their probable effects on the transport properties around HLW emplacements and on CO2 generating and/or containing repository systems.

Test of the statistical model in {sup 96}Mo with the BaF{sub 2}{gamma} calorimeter DANCE array

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sheets, S. A.; Mitchell, G. E.; Agvaanluvsan, U.

2009-02-15

The {gamma}-ray cascades following the {sup 95}Mo(n,{gamma}){sup 96}Mo reaction were studied with the {gamma} calorimeter DANCE (Detector for Advanced Neutron Capture Experiments) consisting of 160 BaF{sub 2} scintillation detectors at the Los Alamos Neutron Science Center. The {gamma}-ray energy spectra for different multiplicities were measured for s- and p-wave resonances below 2 keV. The shapes of these spectra were found to be in very good agreement with simulations using the DICEBOX statistical model code. The relevant model parameters used for the level density and photon strength functions were identical with those that provided the best fit of the data frommore » a recent measurement of the thermal {sup 95}Mo(n,{gamma}){sup 96}Mo reaction with the two-step-cascade method. The reported results strongly suggest that the extreme statistical model works very well in the mass region near A=100.« less

Exploring the Carbon Simmering Phase: Reaction Rates, Mixing, and the Convective Urca Process

NASA Astrophysics Data System (ADS)

Schwab, Josiah; Martínez-Rodríguez, Héctor; Piro, Anthony L.; Badenes, Carles

2017-12-01

The neutron excess at the time of explosion provides a powerful discriminant among models of Type Ia supernovae. Recent calculations of the carbon simmering phase in single degenerate progenitors have disagreed about the final neutron excess. We find that the treatment of mixing in convection zones likely contributes to the difference. We demonstrate that in Modules for Experiments in Stellar Astrophysics models, heating from exothermic weak reactions plays a significant role in raising the temperature of the white dwarf. This emphasizes the important role that the convective Urca process plays during simmering. We briefly summarize the shortcomings of current models during this phase. Ultimately, we do not pinpoint the difference between the results reported in the literature, but show that the results are consistent with different net energetics of the convective Urca process. This problem serves as an important motivation for the development of models of the convective Urca process suitable for incorporation into stellar evolution codes.

An estimate of the Antarctic ozone modulation by the QBO. [Quasi-Biennial Oscillation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mancini, E.; Visconti, G.; Pitari, G.

1991-02-01

The possible effects of the QBO on the ozone distribution have been studied including in a 2D model a parameterization of Kelvin and Rossby-gravity wave forcing in the lower equatorial stratosphere. A chemical code complete with heterogeneous reactions allows a simulation of the ozone depletion due to the increase of stratospheric chlorine. With this model, the authors study the possible modulation of the secular trend in the Antarctic ozone hole by the QBO. When heterogeneous chemistry is not included, the model shows a polar ozone oscillation ({plus minus}6 Dobson Units) comparable to that deduced from early measurements (1970-1975). When heterogeneousmore » reactions are taken into account, the model predicts a larger ozone oscillation in the Southern Hemisphere ({plus minus}12 Dobson Units) comparable to that obtained from recent observations. This behavior seems to point out a QBO induced temperature effect and its feedback on PSC with activation of heterogeneous chemistry.« less

Thermal-mechanical-chemical responses of polymer-bonded explosives using a mesoscopic reactive model under impact loading.

PubMed

Wang, XinJie; Wu, YanQing; Huang, FengLei

2017-01-05

A mesoscopic framework is developed to quantify the thermal-mechanical-chemical responses of polymer-bonded explosive (PBX) samples under impact loading. A mesoscopic reactive model is developed for the cyclotetramethylenetetranitramine (HMX) crystal, which incorporates nonlinear elasticity, crystal plasticity, and temperature-dependent chemical reaction. The proposed model was implemented in the finite element code ABAQUS by the user subroutine VUMAT. A series of three-dimensional mesoscale models were constructed and calculated under low-strength impact loading scenarios from 100m/s to 600m/s where only the first wave transit is studied. Crystal anisotropy and microstructural heterogeneity are responsible for the nonuniform stress field and fluctuations of the stress wave front. At a critical impact velocity (≥300m/s), a chemical reaction is triggered because the temperature contributed by the volumetric and plastic works is sufficiently high. Physical quantities, including stress, temperature, and extent of reaction, are homogenized from those across the microstructure at the mesoscale to compare with macroscale measurements, which will advance the continuum-level models. The framework presented in this study has important implications in understanding hot spot ignition processes and improving predictive capabilities in energetic materials. Copyright © 2016 Elsevier B.V. All rights reserved.

Neutrino-induced reactions on nuclei

NASA Astrophysics Data System (ADS)

Gallmeister, K.; Mosel, U.; Weil, J.

2016-09-01

Background: Long-baseline experiments such as the planned deep underground neutrino experiment (DUNE) require theoretical descriptions of the complete event in a neutrino-nucleus reaction. Since nuclear targets are used this requires a good understanding of neutrino-nucleus interactions. Purpose: Develop a consistent theory and code framework for the description of lepton-nucleus interactions that can be used to describe not only inclusive cross sections, but also the complete final state of the reaction. Methods: The Giessen-Boltzmann-Uehling-Uhlenbeck (GiBUU) implementation of quantum-kinetic transport theory is used, with improvements in its treatment of the nuclear ground state and of 2p2h interactions. For the latter an empirical structure function from electron scattering data is used as a basis. Results: Results for electron-induced inclusive cross sections are given as a necessary check for the overall quality of this approach. The calculated neutrino-induced inclusive double-differential cross sections show good agreement data from neutrino and antineutrino reactions for different neutrino flavors at MiniBooNE and T2K. Inclusive double-differential cross sections for MicroBooNE, NOvA, MINERvA, and LBNF/DUNE are given. Conclusions: Based on the GiBUU model of lepton-nucleus interactions a good theoretical description of inclusive electron-, neutrino-, and antineutrino-nucleus data over a wide range of energies, different neutrino flavors, and different experiments is now possible. Since no tuning is involved this theory and code should be reliable also for new energy regimes and target masses.

Reduced Equations for Calculating the Combustion Rates of Jet-A and Methane Fuel

NASA Technical Reports Server (NTRS)

Molnar, Melissa; Marek, C. John

2003-01-01

Simplified kinetic schemes for Jet-A and methane fuels were developed to be used in numerical combustion codes, such as the National Combustor Code (NCC) that is being developed at Glenn. These kinetic schemes presented here result in a correlation that gives the chemical kinetic time as a function of initial overall cell fuel/air ratio, pressure, and temperature. The correlations would then be used with the turbulent mixing times to determine the limiting properties and progress of the reaction. A similar correlation was also developed using data from NASA's Chemical Equilibrium Applications (CEA) code to determine the equilibrium concentration of carbon monoxide as a function of fuel air ratio, pressure, and temperature. The NASA Glenn GLSENS kinetics code calculates the reaction rates and rate constants for each species in a kinetic scheme for finite kinetic rates. These reaction rates and the values obtained from the equilibrium correlations were then used to calculate the necessary chemical kinetic times. Chemical kinetic time equations for fuel, carbon monoxide, and NOx were obtained for both Jet-A fuel and methane.

Computation of Reacting Flows in Combustion Processes

NASA Technical Reports Server (NTRS)

Keith, Theo G., Jr.; Chen, Kuo-Huey

1997-01-01

The main objective of this research was to develop an efficient three-dimensional computer code for chemically reacting flows. The main computer code developed is ALLSPD-3D. The ALLSPD-3D computer program is developed for the calculation of three-dimensional, chemically reacting flows with sprays. The ALL-SPD code employs a coupled, strongly implicit solution procedure for turbulent spray combustion flows. A stochastic droplet model and an efficient method for treatment of the spray source terms in the gas-phase equations are used to calculate the evaporating liquid sprays. The chemistry treatment in the code is general enough that an arbitrary number of reaction and species can be defined by the users. Also, it is written in generalized curvilinear coordinates with both multi-block and flexible internal blockage capabilities to handle complex geometries. In addition, for general industrial combustion applications, the code provides both dilution and transpiration cooling capabilities. The ALLSPD algorithm, which employs the preconditioning and eigenvalue rescaling techniques, is capable of providing efficient solution for flows with a wide range of Mach numbers. Although written for three-dimensional flows in general, the code can be used for two-dimensional and axisymmetric flow computations as well. The code is written in such a way that it can be run in various computer platforms (supercomputers, workstations and parallel processors) and the GUI (Graphical User Interface) should provide a user-friendly tool in setting up and running the code.

Three-dimensional modeling of the neutron spectrum to infer plasma conditions in cryogenic inertial confinement fusion implosions

NASA Astrophysics Data System (ADS)

Weilacher, F.; Radha, P. B.; Forrest, C.

2018-04-01

Neutron-based diagnostics are typically used to infer compressed core conditions such as areal density and ion temperature in deuterium-tritium (D-T) inertial confinement fusion (ICF) implosions. Asymmetries in the observed neutron-related quantities are important to understanding failure modes in these implosions. Neutrons from fusion reactions and their subsequent interactions including elastic scattering and neutron-induced deuteron breakup reactions are tracked to create spectra. It is shown that background subtraction is important for inferring areal density from backscattered neutrons and is less important for the forward-scattered neutrons. A three-dimensional hydrodynamic simulation of a cryogenic implosion on the OMEGA Laser System [Boehly et al., Opt. Commun. 133, 495 (1997)] using the hydrodynamic code HYDRA [Marinak et al., Phys. Plasmas 8, 2275 (2001)] is post-processed using the tracking code IRIS3D. It is shown that different parts of the neutron spectrum from the view can be mapped into different regions of the implosion, enabling an inference of an areal-density map. It is also shown that the average areal-density and an areal-density map of the compressed target can be reconstructed with a finite number of detectors placed around the target chamber. Ion temperatures are inferred from the width of the D-D and D-T fusion neutron spectra. Backgrounds can significantly alter the inferred ion temperatures from the D-D reaction, whereas they insignificantly influence the inferred D-T ion temperatures for the areal densities typical of OMEGA implosions. Asymmetries resulting in fluid flow in the core are shown to influence the absolute inferred ion temperatures from both reactions, although relative inferred values continue to reflect the underlying asymmetry pattern. The work presented here is part of the wide range of the first set of studies performed with IRIS3D. This code will continue to be used for post-processing detailed hydrodynamic simulations and interpreting observed neutron spectra in ICF implosions.

Integrative analysis of long non-coding RNA acting as ceRNAs involved in chilling injury in tomato fruit.

PubMed

Wang, Yunxiang; Gao, Lipu; Zhu, Benzhong; Zhu, Hongliang; Luo, Yunbo; Wang, Qing; Zuo, Jinhua

2018-08-15

Long-non-coding RNA (LncRNA) is a kind of non-coding endogenous RNA that plays essential roles in diverse biological processes and various stress responses. To identify and elucidate the intricate regulatory roles of lncRNAs in chilling injury in tomato fruit, deep sequencing and bioinformatics methods were performed here. After strict screening, a total of 1411 lncRNAs were identified. Among these lncRNAs, 239 of them were significantly differentially expressed. A large amount of target genes were identified and many of them were found to code chilling stress related proteins, including redox reaction related enzyme, important enzymes about cell wall degradation, membrane lipid peroxidation related enzymes, heat and cold shock protein, energy metabolism related enzymes, salicylic acid and abscisic acid metabolism related genes. Interestingly, 41 lncRNAs were found to be the precursor of 33 miRNAs, and 186 lncRNAs were targets of 45 miRNAs. These lncRNAs targeted by miRNAs might be potential ceRNAs. Particularly, a sophisticated regulatory model including miRNAs, lncRNAs and their targets was set up. This model revealed that some miRNAs and lncRNAs may be involved in chilling injury, which provided a new perspective of lncRNAs role. Copyright © 2018 Elsevier B.V. All rights reserved.

Recent developments in multidimensional transport methods for the APOLLO 2 lattice code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zmijarevic, I.; Sanchez, R.

1995-12-31

A usual method of preparation of homogenized cross sections for reactor coarse-mesh calculations is based on two-dimensional multigroup transport treatment of an assembly together with an appropriate leakage model and reaction-rate-preserving homogenization technique. The actual generation of assembly spectrum codes based on collision probability methods is capable of treating complex geometries (i.e., irregular meshes of arbitrary shape), thus avoiding the modeling error that was introduced in codes with traditional tracking routines. The power and architecture of current computers allow the treatment of spatial domains comprising several mutually interacting assemblies using fine multigroup structure and retaining all geometric details of interest.more » Increasing safety requirements demand detailed two- and three-dimensional calculations for very heterogeneous problems such as control rod positioning, broken Pyrex rods, irregular compacting of mixed- oxide (MOX) pellets at an MOX-UO{sub 2} interface, and many others. An effort has been made to include accurate multi- dimensional transport methods in the APOLLO 2 lattice code. These include extension to three-dimensional axially symmetric geometries of the general-geometry collision probability module TDT and the development of new two- and three-dimensional characteristics methods for regular Cartesian meshes. In this paper we discuss the main features of recently developed multidimensional methods that are currently being tested.« less

Transfer reaction code with nonlocal interactions

DOE PAGES

Titus, L. J.; Ross, A.; Nunes, F. M.

2016-07-14

We present a suite of codes (NLAT for nonlocal adiabatic transfer) to calculate the transfer cross section for single-nucleon transfer reactions, (d,N)(d,N) or (N,d)(N,d), including nonlocal nucleon–target interactions, within the adiabatic distorted wave approximation. For this purpose, we implement an iterative method for solving the second order nonlocal differential equation, for both scattering and bound states. The final observables that can be obtained with NLAT are differential angular distributions for the cross sections of A(d,N)BA(d,N)B or B(N,d)AB(N,d)A. Details on the implementation of the TT-matrix to obtain the final cross sections within the adiabatic distorted wave approximation method are also provided.more » This code is suitable to be applied for deuteron induced reactions in the range of View the MathML sourceEd=10–70MeV, and provides cross sections with 4% accuracy.« less

EUPDF: Eulerian Monte Carlo Probability Density Function Solver for Applications With Parallel Computing, Unstructured Grids, and Sprays

NASA Technical Reports Server (NTRS)

Raju, M. S.

1998-01-01

The success of any solution methodology used in the study of gas-turbine combustor flows depends a great deal on how well it can model the various complex and rate controlling processes associated with the spray's turbulent transport, mixing, chemical kinetics, evaporation, and spreading rates, as well as convective and radiative heat transfer and other phenomena. The phenomena to be modeled, which are controlled by these processes, often strongly interact with each other at different times and locations. In particular, turbulence plays an important role in determining the rates of mass and heat transfer, chemical reactions, and evaporation in many practical combustion devices. The influence of turbulence in a diffusion flame manifests itself in several forms, ranging from the so-called wrinkled, or stretched, flamelets regime to the distributed combustion regime, depending upon how turbulence interacts with various flame scales. Conventional turbulence models have difficulty treating highly nonlinear reaction rates. A solution procedure based on the composition joint probability density function (PDF) approach holds the promise of modeling various important combustion phenomena relevant to practical combustion devices (such as extinction, blowoff limits, and emissions predictions) because it can account for nonlinear chemical reaction rates without making approximations. In an attempt to advance the state-of-the-art in multidimensional numerical methods, we at the NASA Lewis Research Center extended our previous work on the PDF method to unstructured grids, parallel computing, and sprays. EUPDF, which was developed by M.S. Raju of Nyma, Inc., was designed to be massively parallel and could easily be coupled with any existing gas-phase and/or spray solvers. EUPDF can use an unstructured mesh with mixed triangular, quadrilateral, and/or tetrahedral elements. The application of the PDF method showed favorable results when applied to several supersonic-diffusion flames and spray flames. The EUPDF source code will be available with the National Combustion Code (NCC) as a complete package.

Color coding of control room displays: the psychocartography of visual layering effects.

PubMed

Van Laar, Darren; Deshe, Ofer

2007-06-01

To evaluate which of three color coding methods (monochrome, maximally discriminable, and visual layering) used to code four types of control room display format (bars, tables, trend, mimic) was superior in two classes of task (search, compare). It has recently been shown that color coding of visual layers, as used in cartography, may be used to color code any type of information display, but this has yet to be fully evaluated. Twenty-four people took part in a 2 (task) x 3 (coding method) x 4 (format) wholly repeated measures design. The dependent variables assessed were target location reaction time, error rates, workload, and subjective feedback. Overall, the visual layers coding method produced significantly faster reaction times than did the maximally discriminable and the monochrome methods for both the search and compare tasks. No significant difference in errors was observed between conditions for either task type. Significantly less perceived workload was experienced with the visual layers coding method, which was also rated more highly than the other coding methods on a 14-item visual display quality questionnaire. The visual layers coding method is superior to other color coding methods for control room displays when the method supports the user's task. The visual layers color coding method has wide applicability to the design of all complex information displays utilizing color coding, from the most maplike (e.g., air traffic control) to the most abstract (e.g., abstracted ecological display).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sublet, J.-Ch., E-mail: jean-christophe.sublet@ukaea.uk; Eastwood, J.W.; Morgan, J.G.

Fispact-II is a code system and library database for modelling activation-transmutation processes, depletion-burn-up, time dependent inventory and radiation damage source terms caused by nuclear reactions and decays. The Fispact-II code, written in object-style Fortran, follows the evolution of material irradiated by neutrons, alphas, gammas, protons, or deuterons, and provides a wide range of derived radiological output quantities to satisfy most needs for nuclear applications. It can be used with any ENDF-compliant group library data for nuclear reactions, particle-induced and spontaneous fission yields, and radioactive decay (including but not limited to TENDL-2015, ENDF/B-VII.1, JEFF-3.2, JENDL-4.0u, CENDL-3.1 processed into fine-group-structure files, GEFY-5.2more » and UKDD-16), as well as resolved and unresolved resonance range probability tables for self-shielding corrections and updated radiological hazard indices. The code has many novel features including: extension of the energy range up to 1 GeV; additional neutron physics including self-shielding effects, temperature dependence, thin and thick target yields; pathway analysis; and sensitivity and uncertainty quantification and propagation using full covariance data. The latest ENDF libraries such as TENDL encompass thousands of target isotopes. Nuclear data libraries for Fispact-II are prepared from these using processing codes PREPRO, NJOY and CALENDF. These data include resonance parameters, cross sections with covariances, probability tables in the resonance ranges, PKA spectra, kerma, dpa, gas and radionuclide production and energy-dependent fission yields, supplemented with all 27 decay types. All such data for the five most important incident particles are provided in evaluated data tables. The Fispact-II simulation software is described in detail in this paper, together with the nuclear data libraries. The Fispact-II system also includes several utility programs for code-use optimisation, visualisation and production of secondary radiological quantities. Included in the paper are summaries of results from the suite of verification and validation reports available with the code.« less

Numerical investigations on the aerodynamics of SHEFEX-III launcher

NASA Astrophysics Data System (ADS)

Li, Yi; Reimann, Bodo; Eggers, Thino

2014-04-01

The present work is a numerical study of the aerodynamic problems related to the hot stage separation of a multistage rocket. The adapter between the first and the second stage of the rocket uses a lattice structure to vent the plume from the 2nd-stage-motor during the staging. The lattice structure acts as an axisymmetric cavity on the rocket and can affect the flight performance. To quantify the effects, the DLR CFD code, TAU, is applied to study the aerodynamic characteristics of the rocket. The CFD code is also used to simulate the start-up transients of the 2nd-stage-motor. Different plume deflectors are also investigated with the CFD techniques. For the CFD computation in this work, a 2-species-calorically-perfect-gas-model without chemical reactions is selected for modeling the rocket plume, which is a compromise between the demands of accuracy and efficiency.

Measurement of 235U(n,n'γ) and 235U(n,2nγ) reaction cross sections

NASA Astrophysics Data System (ADS)

Kerveno, M.; Thiry, J. C.; Bacquias, A.; Borcea, C.; Dessagne, P.; Drohé, J. C.; Goriely, S.; Hilaire, S.; Jericha, E.; Karam, H.; Negret, A.; Pavlik, A.; Plompen, A. J. M.; Romain, P.; Rouki, C.; Rudolf, G.; Stanoiu, M.

2013-02-01

The design of generation IV nuclear reactors and the studies of new fuel cycles require knowledge of the cross sections of various nuclear reactions. Our research is focused on (n,xnγ) reactions occurring in these new reactors. The aim is to measure unknown cross sections and to reduce the uncertainty on present data for reactions and isotopes of interest for transmutation or advanced reactors. The present work studies the 235U(n,n'γ) and 235U(n,2nγ) reactions in the fast neutron energy domain (up to 20 MeV). The experiments were performed with the Geel electron linear accelerator GELINA, which delivers a pulsed white neutron beam. The time characteristics enable measuring neutron energies with the time-of-flight (TOF) technique. The neutron induced reactions [in this case inelastic scattering and (n,2n) reactions] are identified by on-line prompt γ spectroscopy with an experimental setup including four high-purity germanium (HPGe) detectors. A fission ionization chamber is used to monitor the incident neutron flux. The experimental setup and analysis methods are presented and the model calculations performed with the TALYS-1.2 code are discussed.

Towards a generalized computational fluid dynamics technique for all Mach numbers

NASA Technical Reports Server (NTRS)

Walters, R. W.; Slack, D. C.; Godfrey, A. G.

1993-01-01

Currently there exists no single unified approach for efficiently and accurately solving computational fluid dynamics (CFD) problems across the Mach number regime, from truly low speed incompressible flows to hypersonic speeds. There are several CFD codes that have evolved into sophisticated prediction tools with a wide variety of features including multiblock capabilities, generalized chemistry and thermodynamics models among other features. However, as these codes evolve, the demand placed on the end user also increases simply because of the myriad of features that are incorporated into these codes. In order for a user to be able to solve a wide range of problems, several codes may be needed requiring the user to be familiar with the intricacies of each code and their rather complicated input files. Moreover, the cost of training users and maintaining several codes becomes prohibitive. The objective of the current work is to extend the compressible, characteristic-based, thermochemical nonequilibrium Navier-Stokes code GASP to very low speed flows and simultaneously improve convergence at all speeds. Before this work began, the practical speed range of GASP was Mach numbers on the order of 0.1 and higher. In addition, a number of new techniques have been developed for more accurate physical and numerical modeling. The primary focus has been on the development of optimal preconditioning techniques for the Euler and the Navier-Stokes equations with general finite-rate chemistry models and both equilibrium and nonequilibrium thermodynamics models. We began with the work of Van Leer, Lee, and Roe for inviscid, one-dimensional perfect gases and extended their approach to include three-dimensional reacting flows. The basic steps required to accomplish this task were a transformation to stream-aligned coordinates, the formulation of the preconditioning matrix, incorporation into both explicit and implicit temporal integration schemes, and modification of the numerical flux formulae. In addition, we improved the convergence rate of the implicit time integration schemes in GASP through the use of inner iteration strategies and the use of the GMRES (General Minimized Resisual) which belongs to the class of algorithms referred to as Krylov subspace iteration. Finally, we significantly improved the practical utility of GASP through the addition of mesh sequencing, a technique in which computations begin on a coarse grid and get interpolated onto successively finer grids. The fluid dynamic problems of interest to the propulsion community involve complex flow physics spanning different velocity regimes and possibly involving chemical reactions. This class of problems results in widely disparate time scales causing numerical stiffness. Even in the absence of chemical reactions, eigenvalue stiffness manifests itself at transonic and very low speed flows which can be quantified by the large condition number of the system and evidenced by slow convergence rates. This results in the need for thorough numerical analysis and subsequent implementation of sophisticated numerical techniques for these difficult yet practical problems. As a result of this work, we have been able to extend the range of applicability of compressible codes to very low speed inviscid flows (M = .001) and reacting flows.

Parametric Study of Reactive Melt Infiltration

NASA Technical Reports Server (NTRS)

Nelson, Emily S.; Colella, Phillip

2000-01-01

Reactive melt infiltration is viewed as a promising means of achieving near-net shape manufacturing with quick processing time and at low cost. Since the reactants and products are, in general, of varying density, overall conservation of mass dictates that there is a force related to chemical conversion which can directly influence infiltration behavior. In effect, the driving pressure forces may compete with the forces from chemical conversion, affecting the advancement of the front. We have developed a two-dimensional numerical code to examine these effects, using reaction-formed silicon carbide as a model system for this process. We have examined a range of initial porosities, pore radii, and reaction rates in order to investigate their effects on infiltration dynamics.

Measurement of the {sup 157}Gd(n,{gamma}) reaction with the DANCE {gamma} calorimeter array

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chyzh, A.; Dashdorj, D.; Lawrence Livermore National Laboratory, Livermore, California 94551

2011-07-15

The {sup 157}Gd(n,{gamma}) reaction was measured with the DANCE {gamma} calorimeter (consisting of 160 BaF{sub 2} scintillation detectors) at the Los Alamos Neutron Science Center. The multiplicity distributions of the {gamma} decay were used to determine the resonance spins up to E{sub n}=300 eV. The {gamma}-ray energy spectra for different multiplicities were measured for the s-wave resonances. The shapes of these spectra were compared with simulations based on the use of the DICEBOX statistical model code. Simulations showed that the scissors mode is required not only for the ground-state transitions but also for transitions between excited states.

Numerical Simulation of the Detonation of Condensed Explosives

NASA Astrophysics Data System (ADS)

Wang, Cheng; Ye, Ting; Ning, Jianguo

Detonation process of a condensed explosive was simulated using a finite difference method. Euler equations were applied to describe the detonation flow field, an ignition and growth model for the chemical reaction and Jones-Wilkins-Lee (JWL) equations of state for the state of explosives and detonation products. Based on the simple mixture rule that assumes the reacting explosives to be a mixture of the reactant and product components, 1D and 2D codes were developed to simulate the detonation process of high explosive PBX9404. The numerical results are in good agreement with the experimental results, which demonstrates that the finite difference method, mixture rule and chemical reaction proposed in this paper are adequate and feasible.

A systematic review of validated methods for identifying hypersensitivity reactions other than anaphylaxis (fever, rash, and lymphadenopathy), using administrative and claims data.

PubMed

Schneider, Gary; Kachroo, Sumesh; Jones, Natalie; Crean, Sheila; Rotella, Philip; Avetisyan, Ruzan; Reynolds, Matthew W

2012-01-01

The Food and Drug Administration's Mini-Sentinel pilot program aims to conduct active surveillance to refine safety signals that emerge for marketed medical products. A key facet of this surveillance is to develop and understand the validity of algorithms for identifying health outcomes of interest from administrative and claims data. This article summarizes the process and findings of the algorithm review of hypersensitivity reactions. PubMed and Iowa Drug Information Service searches were conducted to identify citations applicable to the hypersensitivity reactions of health outcomes of interest. Level 1 abstract reviews and Level 2 full-text reviews were conducted to find articles using administrative and claims data to identify hypersensitivity reactions and including validation estimates of the coding algorithms. We identified five studies that provided validated hypersensitivity-reaction algorithms. Algorithm positive predictive values (PPVs) for various definitions of hypersensitivity reactions ranged from 3% to 95%. PPVs were high (i.e. 90%-95%) when both exposures and diagnoses were very specific. PPV generally decreased when the definition of hypersensitivity was expanded, except in one study that used data mining methodology for algorithm development. The ability of coding algorithms to identify hypersensitivity reactions varied, with decreasing performance occurring with expanded outcome definitions. This examination of hypersensitivity-reaction coding algorithms provides an example of surveillance bias resulting from outcome definitions that include mild cases. Data mining may provide tools for algorithm development for hypersensitivity and other health outcomes. Research needs to be conducted on designing validation studies to test hypersensitivity-reaction algorithms and estimating their predictive power, sensitivity, and specificity. Copyright © 2012 John Wiley & Sons, Ltd.

Incorporation of a Chemical Equilibrium Equation of State into LOCI-Chem

NASA Technical Reports Server (NTRS)

Cox, Carey F.

2005-01-01

Renewed interest in development of advanced high-speed transport, reentry vehicles and propulsion systems has led to a resurgence of research into high speed aerodynamics. As this flow regime is typically dominated by hot reacting gaseous flow, efficient models for the characteristic chemical activity are necessary for accurate and cost effective analysis and design of aerodynamic vehicles that transit this regime. The LOCI-Chem code recently developed by Ed Luke at Mississippi State University for NASA/MSFC and used by NASA/MSFC and SSC represents an important step in providing an accurate, efficient computational tool for the simulation of reacting flows through the use of finite-rate kinetics [3]. Finite rate chemistry however, requires the solution of an additional N-1 species mass conservation equations with source terms involving reaction kinetics that are not fully understood. In the equilibrium limit, where the reaction rates approach infinity, these equations become very stiff. Through the use of the assumption of local chemical equilibrium the set of governing equations is reduced back to the usual gas dynamic equations, and thus requires less computation, while still allowing for the inclusion of reacting flow phenomenology. The incorporation of a chemical equilibrium equation of state module into the LOCI-Chem code was the primary objective of the current research. The major goals of the project were: (1) the development of a chemical equilibrium composition solver, and (2) the incorporation of chemical equilibrium solver into LOCI-Chem. Due to time and resource constraints, code optimization was not considered unless it was important to the proper functioning of the code.

Cross sections of proton-induced nuclear reactions on bismuth and lead up to 100 MeV

NASA Astrophysics Data System (ADS)

Mokhtari Oranj, L.; Jung, N. S.; Bakhtiari, M.; Lee, A.; Lee, H. S.

2017-04-01

Production cross sections of 209Bi(p , x n )207,206,205,204,203Po, 209Bi(p , pxn) 207,206,205,204,203,202Bi, and natPb(p , x n ) 206,205,204,203,202,201Bi reactions were measured to fill the gap in the excitation functions up to 100 MeV as well as to figure out the effects of different nuclear properties on proton-induced reactions including heavy nuclei. The targets were arranged in two different stacks consisting of Bi, Pb, Al, Au foils and Pb plates. The proton beam intensity was determined by the activation analysis method using 27Al(p ,3 p n )24Na, 197Au(p ,p n )196Au, and 197Au(p , p 3 n )194Au monitor reactions in parallel as well as the Gafchromic film dosimetry method. The activities of produced radionuclei in the foils were measured by the HPGe spectroscopy system. Over 40 new cross sections were measured in the investigated energy range. A satisfactory agreement was observed between the present experimental data and the previously published data. Excitation functions of mentioned reactions were calculated by using the theoretical model based on the latest version of the TALYS code and compared to the new data as well as with other data in the literature. Additionally, the effects of various combinations of the nuclear input parameters of different level density models, optical model potentials, and γ-ray strength functions were considered. It was concluded that if certain level density models are used, the calculated cross sections could be comparable to the measured data. Furthermore, the effects of optical model potential and γ-ray strength functions were considerably lower than that of nuclear level densities.

Simulations of Living Cell Origins Using a Cellular Automata Model

NASA Astrophysics Data System (ADS)

Ishida, Takeshi

2014-04-01

Understanding the generalized mechanisms of cell self-assembly is fundamental for applications in various fields, such as mass producing molecular machines in nanotechnology. Thus, the details of real cellular reaction networks and the necessary conditions for self-organized cells must be elucidated. We constructed a 2-dimensional cellular automata model to investigate the emergence of biological cell formation, which incorporated a looped membrane and a membrane-bound information system (akin to a genetic code and gene expression system). In particular, with an artificial reaction system coupled with a thermal system, the simultaneous formation of a looped membrane and an inner reaction process resulted in a more stable structure. These double structures inspired the primitive biological cell formation process from chemical evolution stage. With a model to simulate cellular self-organization in a 2-dimensional cellular automata model, 3 phenomena could be realized: (1) an inner reaction system developed as an information carrier precursor (akin to DNA); (2) a cell border emerged (akin to a cell membrane); and (3) these cell structures could divide into 2. This double-structured cell was considered to be a primary biological cell. The outer loop evolved toward a lipid bilayer membrane, and inner polymeric particles evolved toward precursor information carriers (evolved toward DNA). This model did not completely clarify all the necessary and sufficient conditions for biological cell self-organization. Further, our virtual cells remained unstable and fragile. However, the "garbage bag model" of Dyson proposed that the first living cells were deficient; thus, it would be reasonable that the earliest cells were more unstable and fragile than the simplest current unicellular organisms.

Simulations of living cell origins using a cellular automata model.

PubMed

Ishida, Takeshi

2014-04-01

Understanding the generalized mechanisms of cell self-assembly is fundamental for applications in various fields, such as mass producing molecular machines in nanotechnology. Thus, the details of real cellular reaction networks and the necessary conditions for self-organized cells must be elucidated. We constructed a 2-dimensional cellular automata model to investigate the emergence of biological cell formation, which incorporated a looped membrane and a membrane-bound information system (akin to a genetic code and gene expression system). In particular, with an artificial reaction system coupled with a thermal system, the simultaneous formation of a looped membrane and an inner reaction process resulted in a more stable structure. These double structures inspired the primitive biological cell formation process from chemical evolution stage. With a model to simulate cellular self-organization in a 2-dimensional cellular automata model, 3 phenomena could be realized: (1) an inner reaction system developed as an information carrier precursor (akin to DNA); (2) a cell border emerged (akin to a cell membrane); and (3) these cell structures could divide into 2. This double-structured cell was considered to be a primary biological cell. The outer loop evolved toward a lipid bilayer membrane, and inner polymeric particles evolved toward precursor information carriers (evolved toward DNA). This model did not completely clarify all the necessary and sufficient conditions for biological cell self-organization. Further, our virtual cells remained unstable and fragile. However, the "garbage bag model" of Dyson proposed that the first living cells were deficient; thus, it would be reasonable that the earliest cells were more unstable and fragile than the simplest current unicellular organisms.

Predictions of hydrothermal alteration within near-ridge oceanic crust from coordinated geochemical and fluid flow models

USGS Publications Warehouse

Wetzel, L.R.; Raffensperger, Jeff P.; Shock, E.L.

2001-01-01

Coordinated geochemical and hydrological calculations guide our understanding of the composition, fluid flow patterns, and thermal structure of near-ridge oceanic crust. The case study presented here illustrates geochemical and thermal changes taking place as oceanic crust ages from 0.2 to 1.0 Myr. Using a finite element code, we model fluid flow and heat transport through the upper few hundred meters of an abyssal hill created at an intermediate spreading rate. We use a reaction path model with a customized database to calculate equilibrium fluid compositions and mineral assemblages of basalt and seawater at 500 bars and temperatures ranging from 150 to 400??C. In one scenario, reaction path calculations suggest that volume increases on the order of 10% may occur within portions of the basaltic basement. If this change in volume occurred, it would be sufficient to fill all primary porosity in some locations, effectively sealing off portions of the oceanic crust. Thermal profiles resulting from fluid flow simulations indicate that volume changes along this possible reaction path occur primarily within the first 0.4 Myr of crustal aging. ?? 2001 Elsevier Science B.V. All rights reserved.

Energy dependence of the prompt γ -ray emission from the ( d , p ) -induced fission of U * 234 and Pu * 240

DOE PAGES

Rose, Sunniva J.; Zeiser, Fabio; Wilson, J. N.; ...

2017-07-05

Prompt-fission γ rays are responsible for approximately 5% of the total energy released in fission, and therefore important to understand when modeling nuclear reactors. In this work we present prompt γ-ray emission characteristics in fission as a function of the nuclear excitation energy of the fissioning system. Emitted γ-ray spectra were measured, and γ-ray multiplicities and average and total γ energies per fission were determined for the 233U(d,pf) reaction for excitation energies between 4.8 and 10 MeV, and for the 239Pu(d,pf) reaction between 4.5 and 9 MeV. The spectral characteristics show no significant change as a function of excitation energymore » above the fission barrier, despite the fact that an extra ~5 MeV of energy is potentially available in the excited fragments for γ decay. The measured results are compared with model calculations made for prompt γ-ray emission with the fission model code gef. In conclusion, further comparison with previously obtained results from thermal neutron induced fission is made to characterize possible differences arising from using the surrogate (d,p) reaction.« less

RuleMonkey: software for stochastic simulation of rule-based models

PubMed Central

2010-01-01

Background The system-level dynamics of many molecular interactions, particularly protein-protein interactions, can be conveniently represented using reaction rules, which can be specified using model-specification languages, such as the BioNetGen language (BNGL). A set of rules implicitly defines a (bio)chemical reaction network. The reaction network implied by a set of rules is often very large, and as a result, generation of the network implied by rules tends to be computationally expensive. Moreover, the cost of many commonly used methods for simulating network dynamics is a function of network size. Together these factors have limited application of the rule-based modeling approach. Recently, several methods for simulating rule-based models have been developed that avoid the expensive step of network generation. The cost of these "network-free" simulation methods is independent of the number of reactions implied by rules. Software implementing such methods is now needed for the simulation and analysis of rule-based models of biochemical systems. Results Here, we present a software tool called RuleMonkey, which implements a network-free method for simulation of rule-based models that is similar to Gillespie's method. The method is suitable for rule-based models that can be encoded in BNGL, including models with rules that have global application conditions, such as rules for intramolecular association reactions. In addition, the method is rejection free, unlike other network-free methods that introduce null events, i.e., steps in the simulation procedure that do not change the state of the reaction system being simulated. We verify that RuleMonkey produces correct simulation results, and we compare its performance against DYNSTOC, another BNGL-compliant tool for network-free simulation of rule-based models. We also compare RuleMonkey against problem-specific codes implementing network-free simulation methods. Conclusions RuleMonkey enables the simulation of rule-based models for which the underlying reaction networks are large. It is typically faster than DYNSTOC for benchmark problems that we have examined. RuleMonkey is freely available as a stand-alone application http://public.tgen.org/rulemonkey. It is also available as a simulation engine within GetBonNie, a web-based environment for building, analyzing and sharing rule-based models. PMID:20673321

Spurious Numerical Solutions Of Differential Equations

NASA Technical Reports Server (NTRS)

Lafon, A.; Yee, H. C.

1995-01-01

Paper presents detailed study of spurious steady-state numerical solutions of differential equations that contain nonlinear source terms. Main objectives of this study are (1) to investigate how well numerical steady-state solutions of model nonlinear reaction/convection boundary-value problem mimic true steady-state solutions and (2) to relate findings of this investigation to implications for interpretation of numerical results from computational-fluid-dynamics algorithms and computer codes used to simulate reacting flows.

An integrated open framework for thermodynamics of reactions that combines accuracy and coverage.

PubMed

Noor, Elad; Bar-Even, Arren; Flamholz, Avi; Lubling, Yaniv; Davidi, Dan; Milo, Ron

2012-08-01

The laws of thermodynamics describe a direct, quantitative relationship between metabolite concentrations and reaction directionality. Despite great efforts, thermodynamic data suffer from limited coverage, scattered accessibility and non-standard annotations. We present a framework for unifying thermodynamic data from multiple sources and demonstrate two new techniques for extrapolating the Gibbs energies of unmeasured reactions and conditions. Both methods account for changes in cellular conditions (pH, ionic strength, etc.) by using linear regression over the ΔG(○) of pseudoisomers and reactions. The Pseudoisomeric Reactant Contribution method systematically infers compound formation energies using measured K' and pK(a) data. The Pseudoisomeric Group Contribution method extends the group contribution method and achieves a high coverage of unmeasured reactions. We define a continuous index that predicts the reversibility of a reaction under a given physiological concentration range. In the characteristic physiological range 3μM-3mM, we find that roughly half of the reactions in Escherichia coli's metabolism are reversible. These new tools can increase the accuracy of thermodynamic-based models, especially in non-standard pH and ionic strengths. The reversibility index can help modelers decide which reactions are reversible in physiological conditions. Freely available on the web at: http://equilibrator.weizmann.ac.il. Website implemented in Python, MySQL, Apache and Django, with all major browsers supported. The framework is open-source (code.google.com/p/milo-lab), implemented in pure Python and tested mainly on Linux. ron.milo@weizmann.ac.il Supplementary data are available at Bioinformatics online.

An integrated open framework for thermodynamics of reactions that combines accuracy and coverage

PubMed Central

Noor, Elad; Bar-Even, Arren; Flamholz, Avi; Lubling, Yaniv; Davidi, Dan; Milo, Ron

2012-01-01

Motivation: The laws of thermodynamics describe a direct, quantitative relationship between metabolite concentrations and reaction directionality. Despite great efforts, thermodynamic data suffer from limited coverage, scattered accessibility and non-standard annotations. We present a framework for unifying thermodynamic data from multiple sources and demonstrate two new techniques for extrapolating the Gibbs energies of unmeasured reactions and conditions. Results: Both methods account for changes in cellular conditions (pH, ionic strength, etc.) by using linear regression over the ΔG○ of pseudoisomers and reactions. The Pseudoisomeric Reactant Contribution method systematically infers compound formation energies using measured K′ and pKa data. The Pseudoisomeric Group Contribution method extends the group contribution method and achieves a high coverage of unmeasured reactions. We define a continuous index that predicts the reversibility of a reaction under a given physiological concentration range. In the characteristic physiological range 3μM–3mM, we find that roughly half of the reactions in Escherichia coli's metabolism are reversible. These new tools can increase the accuracy of thermodynamic-based models, especially in non-standard pH and ionic strengths. The reversibility index can help modelers decide which reactions are reversible in physiological conditions. Availability: Freely available on the web at: http://equilibrator.weizmann.ac.il. Website implemented in Python, MySQL, Apache and Django, with all major browsers supported. The framework is open-source (code.google.com/p/milo-lab), implemented in pure Python and tested mainly on Linux. Contact: ron.milo@weizmann.ac.il Supplementary Information: Supplementary data are available at Bioinformatics online. PMID:22645166

Nuclear data uncertainty propagation by the XSUSA method in the HELIOS2 lattice code

NASA Astrophysics Data System (ADS)

Wemple, Charles; Zwermann, Winfried

2017-09-01

Uncertainty quantification has been extensively applied to nuclear criticality analyses for many years and has recently begun to be applied to depletion calculations. However, regulatory bodies worldwide are trending toward requiring such analyses for reactor fuel cycle calculations, which also requires uncertainty propagation for isotopics and nuclear reaction rates. XSUSA is a proven methodology for cross section uncertainty propagation based on random sampling of the nuclear data according to covariance data in multi-group representation; HELIOS2 is a lattice code widely used for commercial and research reactor fuel cycle calculations. This work describes a technique to automatically propagate the nuclear data uncertainties via the XSUSA approach through fuel lattice calculations in HELIOS2. Application of the XSUSA methodology in HELIOS2 presented some unusual challenges because of the highly-processed multi-group cross section data used in commercial lattice codes. Currently, uncertainties based on the SCALE 6.1 covariance data file are being used, but the implementation can be adapted to other covariance data in multi-group structure. Pin-cell and assembly depletion calculations, based on models described in the UAM-LWR Phase I and II benchmarks, are performed and uncertainties in multiplication factor, reaction rates, isotope concentrations, and delayed-neutron data are calculated. With this extension, it will be possible for HELIOS2 users to propagate nuclear data uncertainties directly from the microscopic cross sections to subsequent core simulations.

Virtual PCR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gardner, S N; Clague, D S; Vandersall, J A

2006-02-23

The polymerase chain reaction (PCR) stands among the keystone technologies for analysis of biological sequence data. PCR is used to amplify DNA, to generate many copies from as little as a single template. This is essential, for example, in processing forensic DNA samples, pathogen detection in clinical or biothreat surveillance applications, and medical genotyping for diagnosis and treatment of disease. It is used in virtually every laboratory doing molecular, cellular, genetic, ecologic, forensic, or medical research. Despite its ubiquity, we lack the precise predictive capability that would enable detailed optimization of PCR reaction dynamics. In this LDRD, we proposed tomore » develop Virtual PCR (VPCR) software, a computational method to model the kinetic, thermodynamic, and biological processes of PCR reactions. Given a successful completion, these tools will allow us to predict both the sequences and concentrations of all species that are amplified during PCR. The ability to answer the following questions will allow us both to optimize the PCR process and interpret the PCR results: What products are amplified when sequence mixtures are present, containing multiple, closely related targets and multiplexed primers, which may hybridize with sequence mismatches? What are the effects of time, temperature, and DNA concentrations on the concentrations of products? A better understanding of these issues will improve the design and interpretation of PCR reactions. The status of the VPCR project after 1.5 years of funding is consistent with the goals of the overall project which was scoped for 3 years of funding. At half way through the projected timeline of the project we have an early beta version of the VPCR code. We have begun investigating means to improve the robustness of the code, performed preliminary experiments to test the code and begun drafting manuscripts for publication. Although an experimental protocol for testing the code was developed, the preliminary experiments were tainted by contaminated products received from the manufacturer. Much knowledge has been gained in the development of the code thus far, but without final debugging, increasing its robustness and verifying it against experimental results, the papers which we have drafted to share our findings still require the final data necessary for publication. The following sections summarize our final progress on VPCR as it stands after 1.5 years of effort on an ambitious project scoped for a 3 year period. We have additional details of the methods than are provided here, but would like to have legal protection in place before releasing them. The result of this project, a suite of programs that predict PCR products as a function of reaction conditions and sequences, will be used to address outstanding questions in pathogen detection and forensics at LLNL. VPCR should enable scientists to optimize PCR protocols in terms of time, temperature, ion concentration, and primer sequences and concentrations, and to estimate products and error rates in advance of performing experiments. Our proposed capabilities are well ahead of all currently available technologies, which do not model non-equilibrium kinetics, polymerase extension, or predict multiple or undesired PCR products. We are currently seeking DHS funding to complete the project, at which time licensing opportunities will be explored, an updated patent application will be prepared, and a publication will be submitted. A provisional and a full patent application have already been filed (1).« less

Accurate 238U(n , 2 n )237U reaction cross-section measurements from 6.5 to 14.8 MeV

NASA Astrophysics Data System (ADS)

Krishichayan, Bhike, M.; Tornow, W.; Tonchev, A. P.; Kawano, T.

2017-10-01

The cross section for the 238U(n ,2 n )237U reaction has been measured in the incident neutron energy range from 6.5 to 14.8 MeV in small energy steps using an activation technique. Monoenergetic neutron beams were produced via the 2H(d ,n )3He and 3H(d ,n )4He reactions. 238U targets were activated along with Au and Al monitor foils to determine the incident neutron flux. The activity of the reaction products was measured in TUNL's low-background counting facility using high-resolution γ -ray spectroscopy. The results are compared with previous measurements and latest data evaluations. Statistical-model calculations, based on the Hauser-Feshbach formalism, have been carried out using the CoH3 code and are compared with the experimental results. The present self-consistent and high-quality data are important for stockpile stewardship and nuclear forensic purposes as well as for the design and operation of fast reactors.

Numerical investigation of combustion field of hypervelocity scramjet engine

NASA Astrophysics Data System (ADS)

Zhang, Shikong; Li, Jiang; Qin, Fei; Huang, Zhiwei; Xue, Rui

2016-12-01

A numerical study of the ground testing of a hydrogen-fueled scramjet engine was undertaken using the commercial computational-fluid-dynamics code CFD++. The simulated Mach number was 12. A 7-species, 9-reaction-step hydrogen-air chemistry kinetics system was adopted for the Reynolds-averaged Navier-Stokes simulation. The two-equation SST turbulence model, which takes into account the wall functions, was used to handle the turbulence-chemistry interactions. The results were validated by experimentally measuring the wall pressure distribution, and the values obtained proved to be in good agreement. The flow pattern at non-reaction/reaction is presented, as are the results of analyzing the supersonic premix/non-premix flame structure, the reaction heat release distribution in different modes, and the change in the equivalence ratio. In this study, we realize the working mode of a hypervelocity engine and provide some suggestions for the combustion organization of the engine as well as offer insight into the potential for exploiting the processes of combustion and flow.

The development of an explicit thermochemical nonequilibrium algorithm and its application to compute three dimensional AFE flowfields

NASA Technical Reports Server (NTRS)

Palmer, Grant

1989-01-01

This study presents a three-dimensional explicit, finite-difference, shock-capturing numerical algorithm applied to viscous hypersonic flows in thermochemical nonequilibrium. The algorithm employs a two-temperature physical model. Equations governing the finite-rate chemical reactions are fully-coupled to the gas dynamic equations using a novel coupling technique. The new coupling method maintains stability in the explicit, finite-rate formulation while allowing relatively large global time steps. The code uses flux-vector accuracy. Comparisons with experimental data and other numerical computations verify the accuracy of the present method. The code is used to compute the three-dimensional flowfield over the Aeroassist Flight Experiment (AFE) vehicle at one of its trajectory points.

Report of work done for technical assistance agreement 1269 between Sandia National Laboratories and the Watkins-Johnson Company: Chemical reaction mechanisms for computational models of SiO{sub 2} CVD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ho, P.; Johannes, J.; Kudriavtsev, V.

The use of computational modeling to improve equipment and process designs for chemical vapor deposition (CVD) reactors is becoming increasingly common. Commercial codes are available that facilitate the modeling of chemically-reacting flows, but chemical reaction mechanisms must be separately developed for each system of interest. One f the products of the Watkins-Johnson Company (WJ) is a reactor marketed to semiconductor manufacturers for the atmospheric-pressure chemical vapor deposition (APCVD) of silicon oxide films. In this process, TEOS (tetraethoxysilane, Si(OC{sub 2}H{sub 5}){sub 4}) and ozone (O{sub 3}) are injected (in nitrogen and oxygen carrier gases) over hot silicon wafers that are beingmore » carried through the system on a moving belt. As part of their equipment improvement process, WJ is developing computational models of this tool. In this effort, they are collaborating with Sandia National Laboratories (SNL) to draw on Sandia`s experience base in understanding and modeling the chemistry of CVD processes.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lai, Canhai; Xu, Zhijie; Li, Tingwen

In virtual design and scale up of pilot-scale carbon capture systems, the coupled reactive multiphase flow problem must be solved to predict the adsorber’s performance and capture efficiency under various operation conditions. This paper focuses on the detailed computational fluid dynamics (CFD) modeling of a pilot-scale fluidized bed adsorber equipped with vertical cooling tubes. Multiphase Flow with Interphase eXchanges (MFiX), an open-source multiphase flow CFD solver, is used for the simulations with custom code to simulate the chemical reactions and filtered models to capture the effect of the unresolved details in the coarser mesh for simulations with reasonable simulations andmore » manageable computational effort. Previously developed two filtered models for horizontal cylinder drag, heat transfer, and reaction kinetics have been modified to derive the 2D filtered models representing vertical cylinders in the coarse-grid CFD simulations. The effects of the heat exchanger configurations (i.e., horizontal or vertical) on the adsorber’s hydrodynamics and CO2 capture performance are then examined. The simulation result subsequently is compared and contrasted with another predicted by a one-dimensional three-region process model.« less

Reacting Flow in the Entrance to a Channel with Surface and Gas-Phase Kinetics

NASA Astrophysics Data System (ADS)

Mikolaitis, David; Griffen, Patrick

2006-11-01

In many catalytic reactors the conversion process is most intense at the very beginning of the channel where the flow is not yet fully developed; hence there will be important interactions between the developing flow field and reaction. To study this problem we have written an object-oriented code for the analysis of reacting flow in the entrance of a channel where both surface reaction and gas-phase reaction are modeled with detailed kinetics. Fluid mechanical momentum and energy equations are modeled by parabolic ``boundary layer''-type equations where streamwise gradient terms are small and the pressure is constant in the transverse direction. Transport properties are modeled with mixture-averaging and the chemical kinetic sources terms are evaluated using Cantera. Numerical integration is done with Matlab using the function pdepe. Calculations were completed using mixtures of methane and air flowing through a channel with platinum walls held at a fixed temperature. GRI-Mech 3.0 was used to describe the gas-phase chemistry and Deutchmann's methane-air-platinum model was used for the surface chemistry. Ignition in the gas phase is predicted for high enough wall temperatures. A hot spot forms away from the walls just before ignition that is fed by radicals produced at the surface.

Activation cross section and isomeric cross section ratio for the 76Ge(n,2n)75m,gGe process

NASA Astrophysics Data System (ADS)

Luo, Junhua; Jiang, Li; Wang, Xinxing

2018-04-01

We measured neutron-induced reaction cross sections for the 76Ge(n,2n)75m,gGe reactions and their isomeric cross section ratios σm/σg at three neutron energies between 13 and 15MeV by an activation and off-line γ-ray spectrometric technique using the K-400 Neutron Generator at the Chinese Academy of Engineering Physics (CAEP). Ge samples and Nb monitor foils were activated together to determine the reaction cross section and the incident neutron flux. The monoenergetic neutron beams were formed via the 3H( d, n)4He reaction. The pure cross section of the ground state was derived from the absolute cross section of the metastable state and the residual nuclear decay analysis. The cross sections were also calculated using the nuclear model code TALYS-1.8 with different level density options at neutron energies varying from the reaction threshold to 20MeV. Results are discussed and compared with the corresponding literature data.

Lagrangian simulation of mixing and reactions in complex geochemical systems

NASA Astrophysics Data System (ADS)

Engdahl, Nicholas B.; Benson, David A.; Bolster, Diogo

2017-04-01

Simulations of detailed geochemical systems have traditionally been restricted to Eulerian reactive transport algorithms. This note introduces a Lagrangian method for modeling multicomponent reaction systems. The approach uses standard random walk-based methods for the particle motion steps but allows the particles to interact with each other by exchanging mass of their various chemical species. The colocation density of each particle pair is used to calculate the mass transfer rate, which creates a local disequilibrium that is then relaxed back toward equilibrium using the reaction engine PhreeqcRM. The mass exchange is the only step where the particles interact and the remaining transport and reaction steps are entirely independent for each particle. Several validation examples are presented, which reproduce well-known analytical solutions. These are followed by two demonstration examples of a competitive decay chain and an acid-mine drainage system. The source code, entitled Complex Reaction on Particles (CRP), and files needed to run these examples are hosted openly on GitHub (https://github.com/nbengdahl/CRP), so as to enable interested readers to readily apply this approach with minimal modifications.

Evaluation of nuclear reaction cross section data for the production of (87)Y and (88)Y via proton, deuteron and alpha-particle induced transmutations.

PubMed

Zaneb, H; Hussain, M; Amjad, N; Qaim, S M

2016-06-01

Proton, deuteron and alpha-particle induced reactions on (87,88)Sr, (nat)Zr and (85)Rb targets were evaluated for the production of (87,88)Y. The literature data were compared with nuclear model calculations using the codes ALICE-IPPE, TALYS 1.6 and EMPIRE 3.2. The evaluated cross sections were generated; therefrom thick target yields of (87,88)Y were calculated. Analysis of radio-yttrium impurities and yield showed that the (87)Sr(p, n)(87)Y and (88)Sr(p, n)(88)Y reactions are the best routes for the production of (87)Y and (88)Y respectively. The calculated yield for the (87)Sr(p, n)(87)Y reaction is 104 MBq/μAh in the energy range of 14→2.7MeV. Similarly, the calculated yield for the (88)Sr(p, n)(88)Y reaction is 3.2 MBq/μAh in the energy range of 15→7MeV. Copyright © 2016 Elsevier Ltd. All rights reserved.

Analysis of reaction cross-section production in neutron induced fission reactions on uranium isotope using computer code COMPLET.

PubMed

Asres, Yihunie Hibstie; Mathuthu, Manny; Birhane, Marelgn Derso

2018-04-22

This study provides current evidence about cross-section production processes in the theoretical and experimental results of neutron induced reaction of uranium isotope on projectile energy range of 1-100 MeV in order to improve the reliability of nuclear stimulation. In such fission reactions of 235 U within nuclear reactors, much amount of energy would be released as a product that able to satisfy the needs of energy to the world wide without polluting processes as compared to other sources. The main objective of this work is to transform a related knowledge in the neutron-induced fission reactions on 235 U through describing, analyzing and interpreting the theoretical results of the cross sections obtained from computer code COMPLET by comparing with the experimental data obtained from EXFOR. The cross section value of 235 U(n,2n) 234 U, 235 U(n,3n) 233 U, 235 U(n,γ) 236 U, 235 U(n,f) are obtained using computer code COMPLET and the corresponding experimental values were browsed by EXFOR, IAEA. The theoretical results are compared with the experimental data taken from EXFOR Data Bank. Computer code COMPLET has been used for the analysis with the same set of input parameters and the graphs were plotted by the help of spreadsheet & Origin-8 software. The quantification of uncertainties stemming from both experimental data and computer code calculation plays a significant role in the final evaluated results. The calculated results for total cross sections were compared with the experimental data taken from EXFOR in the literature, and good agreement was found between the experimental and theoretical data. This comparison of the calculated data was analyzed and interpreted with tabulation and graphical descriptions, and the results were briefly discussed within the text of this research work. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

Neutron-induced reaction cross-sections of 93Nb with fast neutron based on 9Be(p,n) reaction

NASA Astrophysics Data System (ADS)

Naik, H.; Kim, G. N.; Kim, K.; Zaman, M.; Nadeem, M.; Sahid, M.

2018-02-01

The cross-sections of the 93Nb (n , 2 n)92mNb, 93Nb (n , 3 n)91mNb and 93Nb (n , 4 n)90Nb reactions with the average neutron energies of 14.4 to 34.0 MeV have been determined by using an activation and off-line γ-ray spectrometric technique. The fast neutrons were produced using the 9Be (p , n) reaction with the proton energies of 25-, 35- and 45-MeV from the MC-50 Cyclotron at the Korea Institute of Radiological and Medical Sciences (KIRAMS). The neutron flux-weighted average cross-sections of the 93Nb(n , xn ; x = 2- 4) reactions were also obtained from the mono-energetic neutron-induced reaction cross-sections of 93Nb calculated using the TALYS 1.8 code, and the neutron flux spectrum based on the MCNPX 2.6.0 code. The present results for the 93Nb(n , xn ; x = 2- 4) reactions are compared with the calculated neutron flux-weighted average values and found to be in good agreement.

Optimizing LX-17 Thermal Decomposition Model Parameters with Evolutionary Algorithms

NASA Astrophysics Data System (ADS)

Moore, Jason; McClelland, Matthew; Tarver, Craig; Hsu, Peter; Springer, H. Keo

2017-06-01

We investigate and model the cook-off behavior of LX-17 because this knowledge is critical to understanding system response in abnormal thermal environments. Thermal decomposition of LX-17 has been explored in conventional ODTX (One-Dimensional Time-to-eXplosion), PODTX (ODTX with pressure-measurement), TGA (thermogravimetric analysis), and DSC (differential scanning calorimetry) experiments using varied temperature profiles. These experimental data are the basis for developing multiple reaction schemes with coupled mechanics in LLNL's multi-physics hydrocode, ALE3D (Arbitrary Lagrangian-Eulerian code in 2D and 3D). We employ evolutionary algorithms to optimize reaction rate parameters on high performance computing clusters. Once experimentally validated, this model will be scalable to a number of applications involving LX-17 and can be used to develop more sophisticated experimental methods. Furthermore, the optimization methodology developed herein should be applicable to other high explosive materials. This work was performed under the auspices of the U.S. DOE by LLNL under contract DE-AC52-07NA27344. LLNS, LLC.

A review of reaction rates and thermodynamic and transport properties for an 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K

NASA Technical Reports Server (NTRS)

Gupta, Roop N.; Yos, Jerrold M.; Thompson, Richard A.; Lee, Kam-Pui

1990-01-01

Reaction rate coefficients and thermodynamic and transport properties are reviewed and supplemented for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium up to temperatures of 3000 K. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Curve fits are given for the various species properties for their efficient computation in flowfield codes. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in a high energy environment. Limitations of the approximate mixing laws are discussed for a mixture of ionized species. An electron number-density correction for the transport properties of the charged species is obtained. This correction has been generally ignored in the literature.

Spherical combustion clouds in explosions

NASA Astrophysics Data System (ADS)

Kuhl, A. L.; Bell, J. B.; Beckner, V. E.; Balakrishnan, K.; Aspden, A. J.

2013-05-01

This study explores the properties of spherical combustion clouds in explosions. Two cases are investigated: (1) detonation of a TNT charge and combustion of its detonation products with air, and (2) shock dispersion of aluminum powder and its combustion with air. The evolution of the blast wave and ensuing combustion cloud dynamics are studied via numerical simulations with our adaptive mesh refinement combustion code. The code solves the multi-phase conservation laws for a dilute heterogeneous continuum as formulated by Nigmatulin. Single-phase combustion (e.g., TNT with air) is modeled in the fast-chemistry limit. Two-phase combustion (e.g., Al powder with air) uses an induction time model based on Arrhenius fits to Boiko's shock tube data, along with an ignition temperature criterion based on fits to Gurevich's data, and an ignition probability model that accounts for multi-particle effects on cloud ignition. Equations of state are based on polynomial fits to thermodynamic calculations with the Cheetah code, assuming frozen reactants and equilibrium products. Adaptive mesh refinement is used to resolve thin reaction zones and capture the energy-bearing scales of turbulence on the computational mesh (ILES approach). Taking advantage of the symmetry of the problem, azimuthal averaging was used to extract the mean and rms fluctuations from the numerical solution, including: thermodynamic profiles, kinematic profiles, and reaction-zone profiles across the combustion cloud. Fuel consumption was limited to ˜ 60-70 %, due to the limited amount of air a spherical combustion cloud can entrain before the turbulent velocity field decays away. Turbulent kinetic energy spectra of the solution were found to have both rotational and dilatational components, due to compressibility effects. The dilatational component was typically about 1 % of the rotational component; both seemed to preserve their spectra as they decayed. Kinetic energy of the blast wave decayed due to the pressure field. Turbulent kinetic energy of the combustion cloud decayed due to enstrophy overline{ω 2} and dilatation overline{Δ 2}.

Contributions to the NUCLEI SciDAC-3 Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bogner, Scott; Nazarewicz, Witek

This is the Final Report for Michigan State University for the NUCLEI SciDAC-3 project. The NUCLEI project, as defined by the scope of work, has developed, implemented and run codes for large-scale computations of many topics in low-energy nuclear physics. Physics studied included the properties of nuclei and nuclear decays, nuclear structure and reactions, and the properties of nuclear matter. The computational techniques used included Configuration Interaction, Coupled Cluster, and Density Functional methods. The research program emphasized areas of high interest to current and possible future DOE nuclear physics facilities, including ATLAS at ANL and FRIB at MSU (nuclear structuremore » and reactions, and nuclear astrophysics), TJNAF (neutron distributions in nuclei, few body systems, and electroweak processes), NIF (thermonuclear reactions), MAJORANA and FNPB (neutrinoless double-beta decay and physics beyond the Standard Model), and LANSCE (fission studies).« less

Nuclear Computational Low Energy Initiative (NUCLEI)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reddy, Sanjay K.

This is the final report for University of Washington for the NUCLEI SciDAC-3. The NUCLEI -project, as defined by the scope of work, will develop, implement and run codes for large-scale computations of many topics in low-energy nuclear physics. Physics to be studied include the properties of nuclei and nuclear decays, nuclear structure and reactions, and the properties of nuclear matter. The computational techniques to be used include Quantum Monte Carlo, Configuration Interaction, Coupled Cluster, and Density Functional methods. The research program will emphasize areas of high interest to current and possible future DOE nuclear physics facilities, including ATLAS andmore » FRIB (nuclear structure and reactions, and nuclear astrophysics), TJNAF (neutron distributions in nuclei, few body systems, and electroweak processes), NIF (thermonuclear reactions), MAJORANA and FNPB (neutrino-less double-beta decay and physics beyond the Standard Model), and LANSCE (fission studies).« less

rhoCentralRfFoam: An OpenFOAM solver for high speed chemically active flows - Simulation of planar detonations -

NASA Astrophysics Data System (ADS)

Gutiérrez Marcantoni, L. F.; Tamagno, J.; Elaskar, S.

2017-10-01

A new solver developed within the framework of OpenFOAM 2.3.0, called rhoCentralRfFoam which can be interpreted like an evolution of rhoCentralFoam, is presented. Its use, performing numerical simulations on initiation and propagation of planar detonation waves in combustible mixtures H2-Air and H2-O2-Ar, is described. Unsteady one dimensional (1D) Euler equations coupled with sources to take into account chemical activity, are numerically solved using the Kurganov, Noelle and Petrova second order scheme in a domain discretized with finite volumes. The computational code can work with any number of species and its corresponding reactions, but here it was tested with 13 chemically active species (one species inert), and 33 elementary reactions. A gaseous igniter which acts like a shock-tube driver, and powerful enough to generate a strong shock capable of triggering exothermic chemical reactions in fuel mixtures, is used to start planar detonations. The following main aspects of planar detonations are here, treated: induction time of combustible mixtures cited above and required mesh resolutions; convergence of overdriven detonations to Chapman-Jouguet states; detonation structure (ZND model); and the use of reflected shocks to determine induction times experimentally. The rhoCentralRfFoam code was verified comparing numerical results and it was validated, through analytical results and experimental data.

Coupling a Reactive Transport Code with a Global Land Surface Model for Mechanistic Biogeochemistry Representation: 1. Addressing the Challenge of Nonnegativity

DOE PAGES

Tang, Guoping; Yuan, Fengming; Bisht, Gautam; ...

2016-01-01

Reactive transport codes (e.g., PFLOTRAN) are increasingly used to improve the representation of biogeochemical processes in terrestrial ecosystem models (e.g., the Community Land Model, CLM). As CLM and PFLOTRAN use explicit and implicit time stepping, implementation of CLM biogeochemical reactions in PFLOTRAN can result in negative concentration, which is not physical and can cause numerical instability and errors. The objective of this work is to address the nonnegativity challenge to obtain accurate, efficient, and robust solutions. We illustrate the implementation of a reaction network with the CLM-CN decomposition, nitrification, denitrification, and plant nitrogen uptake reactions and test the implementation atmore » arctic, temperate, and tropical sites. We examine use of scaling back the update during each iteration (SU), log transformation (LT), and downregulating the reaction rate to account for reactant availability limitation to enforce nonnegativity. Both SU and LT guarantee nonnegativity but with implications. When a very small scaling factor occurs due to either consumption or numerical overshoot, and the iterations are deemed converged because of too small an update, SU can introduce excessive numerical error. LT involves multiplication of the Jacobian matrix by the concentration vector, which increases the condition number, decreases the time step size, and increases the computational cost. Neither SU nor SE prevents zero concentration. When the concentration is close to machine precision or 0, a small positive update stops all reactions for SU, and LT can fail due to a singular Jacobian matrix. The consumption rate has to be downregulated such that the solution to the mathematical representation is positive. A first-order rate downregulates consumption and is nonnegative, and adding a residual concentration makes it positive. For zero-order rate or when the reaction rate is not a function of a reactant, representing the availability limitation of each reactant with a Monod substrate limiting function provides a smooth transition between a zero-order rate when the reactant is abundant and first-order rate when the reactant becomes limiting. When the half saturation is small, marching through the transition may require small time step sizes to resolve the sharp change within a small range of concentration values. Our results from simple tests and CLM-PFLOTRAN simulations caution against use of SU and indicate that accurate, stable, and relatively efficient solutions can be achieved with LT and downregulation with Monod substrate limiting function and residual concentration.« less

Revised users manual, Pulverized Coal Gasification or Combustion: 2-dimensional (87-PCGC-2): Final report, Volume 2. [87-PCGC-2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, P.J.; Smoot, L.D.; Brewster, B.S.

1987-12-01

A two-dimensional, steady-state model for describing a variety of reactive and non-reactive flows, including pulverized coal combustion and gasification, is presented. Recent code revisions and additions are described. The model, referred to as 87-PCGC-2, is applicable to cylindrical axi-symmetric systems. Turbulence is accounted for in both the fluid mechanics equations and the combustion scheme. Radiation from gases, walls, and particles is taken into account using either a flux method or discrete ordinates method. The particle phase is modeled in a Lagrangian framework, such that mean paths of particle groups are followed. Several multi-step coal devolatilization schemes are included along withmore » a heterogeneous reaction scheme that allows for both diffusion and chemical reaction. Major gas-phase reactions are modeled assuming local instantaneous equilibrium, and thus the reaction rates are limited by the turbulent rate mixing. A NO/sub x/ finite rate chemistry submodel is included which integrates chemical kinetics and the statistics of the turbulence. The gas phase is described by elliptic partial differential equations that are solved by an iterative line-by-line technique. Under-relaxation is used to achieve numerical stability. The generalized nature of the model allows for calculation of isothermal fluid mechanicsgaseous combustion, droplet combustion, particulate combustion and various mixtures of the above, including combustion of coal-water and coal-oil slurries. Both combustion and gasification environments are permissible. User information and theory are presented, along with sample problems. 106 refs.« less

Development and applications of 3D-DIVIMP(HC) Monte Carlo impurity modeling code

NASA Astrophysics Data System (ADS)

Mu, Yarong

A self-contained gas injection system for the Divertor Material Evaluation System (DiMES) on DIII-D, the Porous Plug Injector (PPI), has been employed by A. McLean for in-situ study of chemical erosion in the tokamak divertor environment by injection of CH4. The principal contribution of the present thesis is a new interpretive code, 3D-DIVIMP(HC), which has been developed and successfully applied to the interpretation of the CH, C I, and C II emissions measured during the PPI experiments. The two principal types of experimental data which are compared here with 3D-DIVIMP(HC) code modeling are (a) absolute emissivities measured with a high resolution spectrometer, and (b) 2D filtered camera (TV) pictures taken from a view essentially straight down on the PPI. Incorporating the Janev-Reiter database for the breakup reactions of methane molecules in a plasma, 3D-DIVIMP(HC) is able to replicate these measurements to within the combined experimental and database uncertainties. It is therefore concluded that the basic elements of the physics and chemistry controlling the breakup of methane entering an attached divertor plasma have been identified and are incorporated in 3D-DIVIMP(HC).

Overview of Particle and Heavy Ion Transport Code System PHITS

NASA Astrophysics Data System (ADS)

Sato, Tatsuhiko; Niita, Koji; Matsuda, Norihiro; Hashimoto, Shintaro; Iwamoto, Yosuke; Furuta, Takuya; Noda, Shusaku; Ogawa, Tatsuhiko; Iwase, Hiroshi; Nakashima, Hiroshi; Fukahori, Tokio; Okumura, Keisuke; Kai, Tetsuya; Chiba, Satoshi; Sihver, Lembit

2014-06-01

A general purpose Monte Carlo Particle and Heavy Ion Transport code System, PHITS, is being developed through the collaboration of several institutes in Japan and Europe. The Japan Atomic Energy Agency is responsible for managing the entire project. PHITS can deal with the transport of nearly all particles, including neutrons, protons, heavy ions, photons, and electrons, over wide energy ranges using various nuclear reaction models and data libraries. It is written in Fortran language and can be executed on almost all computers. All components of PHITS such as its source, executable and data-library files are assembled in one package and then distributed to many countries via the Research organization for Information Science and Technology, the Data Bank of the Organization for Economic Co-operation and Development's Nuclear Energy Agency, and the Radiation Safety Information Computational Center. More than 1,000 researchers have been registered as PHITS users, and they apply the code to various research and development fields such as nuclear technology, accelerator design, medical physics, and cosmic-ray research. This paper briefly summarizes the physics models implemented in PHITS, and introduces some important functions useful for specific applications, such as an event generator mode and beam transport functions.

Non-Maxwellian fast particle effects in gyrokinetic GENE simulations

NASA Astrophysics Data System (ADS)

Di Siena, A.; Görler, T.; Doerk, H.; Bilato, R.; Citrin, J.; Johnson, T.; Schneider, M.; Poli, E.; JET Contributors

2018-04-01

Fast ions have recently been found to significantly impact and partially suppress plasma turbulence both in experimental and numerical studies in a number of scenarios. Understanding the underlying physics and identifying the range of their beneficial effect is an essential task for future fusion reactors, where highly energetic ions are generated through fusion reactions and external heating schemes. However, in many of the gyrokinetic codes fast ions are, for simplicity, treated as equivalent-Maxwellian-distributed particle species, although it is well known that to rigorously model highly non-thermalised particles, a non-Maxwellian background distribution function is needed. To study the impact of this assumption, the gyrokinetic code GENE has recently been extended to support arbitrary background distribution functions which might be either analytical, e.g., slowing down and bi-Maxwellian, or obtained from numerical fast ion models. A particular JET plasma with strong fast-ion related turbulence suppression is revised with these new code capabilities both with linear and nonlinear gyrokinetic simulations. It appears that the fast ion stabilization tends to be less strong but still substantial with more realistic distributions, and this improves the quantitative power balance agreement with experiments.

Theoretical evaluation of the reaction rates for {sup 26}Al(n,p){sup 26}Mg and {sup 26}Al(n,{alpha}){sup 23}Na

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oginni, B. M.; Iliadis, C.; Champagne, A. E.

2011-02-15

The reactions that destroy {sup 26}Al in massive stars have significance in a number of astrophysical contexts. We evaluate the reaction rates of {sup 26}Al(n,p){sup 26}Mg and {sup 26}Al(n,{alpha}){sup 23}Na using cross sections obtained from the codes empire and talys. These have been compared to the published rates obtained from the non-smoker code and to some experimental data. We show that the results obtained from empire and talys are comparable to those from non-smoker. We also show how the theoretical results vary with respect to changes in the input parameters. Finally, we present recommended rates for these reactions using themore » available experimental data and our new theoretical results.« less

General Model for Multicomponent Ablation Thermochemistry

NASA Technical Reports Server (NTRS)

Milos, Frank S.; Marschall, Jochen; Rasky, Daniel J. (Technical Monitor)

1994-01-01

A previous paper (AIAA 94-2042) presented equations and numerical procedures for modeling the thermochemical ablation and pyrolysis of thermal protection materials which contain multiple surface species. This work describes modifications and enhancements to the Multicomponent Ablation Thermochemistry (MAT) theory and code for application to the general case which includes surface area constraints, rate limited surface reactions, and non-thermochemical mass loss (failure). Detailed results and comparisons with data are presented for the Shuttle Orbiter reinforced carbon-carbon oxidation protection system which contains a mixture of sodium silicate (Na2SiO3), silica (SiO2), silicon carbide (SiC), and carbon (C).

Lithium and age of pre-main sequence stars: the case of Parenago 1802

NASA Astrophysics Data System (ADS)

Giarrusso, M.; Tognelli, E.; Catanzaro, G.; Degl'Innocenti, S.; Dell'Omodarme, M.; Lamia, L.; Leone, F.; Pizzone, R. G.; Prada Moroni, P. G.; Romano, S.; Spitaleri, C.

2016-04-01

With the aim to test the present capability of the stellar surface lithium abundance in providing an estimation for the age of PMS stars, we analyze the case of the detached, double-lined, eclipsing binary system PAR 1802. For this system, the lithium age has been compared with the theoretical one, as estimated by applying a Bayesian analysis method on a large grid of stellar evolutionary models. The models have been computed for several values of chemical composition and mixing length, by means of the code FRANEC updated with the Trojan Horse reaction rates involving lithium burning.

Geochemical evolution of groundwater in the Culebra dolomite near the Waste Isolation Pilot Plant, southeastern New Mexico, USA

USGS Publications Warehouse

Siegel, M.D.; Anderholm, S.

1994-01-01

The Culebra Dolomite Member of the Rustler Formation, a thin (10 m) fractured dolomite aquifer, lies approximately 450 m above the repository horizon of the Waste Isolation Pilot Plant (WIPP) in southeastern New Mexico, USA. Salinities of water in the Culebra range roughly from 10,000 to 200,000 mg/L within the WIPP site. A proposed model for the post-Pleistocene hydrochemical evolution of the Culebra tentatively identifies the major sources and sinks for many of the groundwater solutes. Reaction-path simulations with the PHRQPITZ code suggest that the Culebra dolomite is a partial chemical equilibrium system whose composition is controlled by an irreversible process (dissolution of evaporites) and equilibrium with gypsum and calcite. Net geochemical reactions along postulated modern flow paths, calculated with the NETPATH code, include dissolution of halite, carbonate and evaporite salts, and ion exchange. R-mode principal component analysis revealed correlations among the concentrations of Si, Mg, pH, Li, and B that are consistent with several clay-water reactions. The results of the geochemical calculations and mineralogical data are consistent with the following hydrochemical model: 1. (1) solutes are added to the Culebra by dissolution of evaporite minerals 2. (2) the solubilities of gypsum and calcite increase as the salinity increases; these minerals dissolve as chemical equilibrium is maintained between them and the groundwater 3. (3) equilibrium is not maintained between the waters and dolomite; sufficient Mg is added to the waters by dissolution of accessory carnallite or polyhalite such that the degree of dolomite supersaturation increases with ionic strength 4. (4) clays within the fractures and rock matrix exert some control on the distribution of Li, B, Mg, and Si via sorption, ion exchange, and dissolution. ?? 1994.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gul, Banat, E-mail: banatgul@gmail.com; Aman-ur-Rehman

In this study, a fluid model has been used to study the effect of gas mixing ratio and pressure on the density distribution of important etchant species, i.e., hydrogen (H), bromine (Br), Br{sup +}, and HBr{sup +} in HBr/He plasma. Our simulation results show that the densities of active etchant species H, Br, and HBr{sup +} increase with the increase in pressure as well as the HBr fraction in HBr/He mixture. On the contrary, the density of Br{sup +} decreases with the increase in He percentage in HBr/He mixture and with the increase in the pressure. Time averaged reaction ratesmore » (of the reactions involved in the production and consumption of these species) have been calculated to study the effect of these reactions on the density distribution of these species. The spatial distribution of these species is explained with the help of the time averaged reaction rates. Important reactions have been identified that contribute considerably to the production and consumption of these active species. The code has been optimized by identifying 26 reactions (out of 40 reactions which contribute in the production and consumption of these species) that have insignificant effect on the densities of H, Br, Br{sup +}, and HBr{sup +}. This shows that out of 40 reactions, only 14 reactions can be used to calculate the density and distribution of the important species in HBr/He plasma discharge.« less

Photonuclear reactions in astrophysical p-process: Theoretical calculations and experiment simulation based on ELI-NP

NASA Astrophysics Data System (ADS)

Xu, Yi; Luo, Wen; Balabanski, Dimiter; Goriely, Stephane; Matei, Catalin; Tesileanu, Ovidiu

2017-09-01

The astrophysical p-process is an important way of nucleosynthesis to produce the stable and proton-rich nuclei beyond Fe which can not be reached by the s- and r-processes. In the present study, the astrophysical reaction rates of (γ,n), (γ,p), and (γ,α) reactions are computed within the modern reaction code TALYS for about 3000 stable and proton-rich nuclei with 12 < Z < 110. The nuclear structure ingredients involved in the calculation are determined from experimental data whenever available and, if not, from global microscopic nuclear models. In particular, both of the Wood-Saxon potential and the double folding potential with density dependent M3Y (DDM3Y) effective interaction are used for the calculations. It is found that the photonuclear reaction rates are very sensitive to the nuclear potential, and the better determination of nuclear potential would be important to reduce the uncertainties of reaction rates. Meanwhile, the Extreme Light Infrastructure-Nuclear Physics (ELI-NP) facility is being developed, which will provide the great opportunity to experimentally study the photonuclear reactions in p-process. Simulations of the experimental setup for the measurements of the photonuclear reactions 96Ru(γ,p) and 96Ru(γ,α) are performed. It is shown that the experiments of photonuclear reactions in p-process based on ELI-NP are quite promising.

Knockout and fragmentation reactions using a broad range of tin isotopes

NASA Astrophysics Data System (ADS)

Rodríguez-Sánchez, J. L.; Benlliure, J.; Bertulani, C. A.; Vargas, J.; Ayyad, Y.; Alvarez-Pol, H.; Atkinson, J.; Aumann, T.; Beceiro-Novo, S.; Boretzky, K.; Caamaño, M.; Casarejos, E.; Cortina-Gil, D.; Díaz-Cortes, J.; Fernández, P. Díaz; Estrade, A.; Geissel, H.; Kelić-Heil, A.; Litvinov, Yu. A.; Mostazo, M.; Paradela, C.; Pérez-Loureiro, D.; Pietri, S.; Prochazka, A.; Takechi, M.; Weick, H.; Winfield, J. S.

2017-09-01

Production cross sections of residual nuclei obtained by knockout and fragmentation reactions of different tin isotopes accelerated at 1 A GeV have been measured with the fragment separator (FRS) at GSI, Darmstadt. The new measurements are used to investigate the neutron-excess dependence of the neutron- and proton-knockout cross sections. These cross sections are compared to Glauber model calculations coupled to a nuclear de-excitation code in order to investigate the role of the remnant excitations. This bench marking shows an overestimation of the cross sections for the removal of deeply bound nucleons. A phenomenological increase in the excitation energy induced in the remnants produced in these cases allows us to reproduce the measured cross sections.

Tungsten fragmentation in nuclear reactions induced by high-energy cosmic-ray protons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chechenin, N. G., E-mail: chechenin@sinp.msu.ru; Chuvilskaya, T. V.; Shirokova, A. A.

2015-01-15

Tungsten fragmentation arising in nuclear reactions induced by cosmic-ray protons in space-vehicle electronics is considered. In modern technologies of integrated circuits featuring a three-dimensional layered architecture, tungsten is frequently used as a material for interlayer conducting connections. Within the preequilibrium model, tungsten-fragmentation features, including the cross sections for the elastic and inelastic scattering of protons of energy between 30 and 240 MeV; the yields of isotopes and isobars; their energy, charge, and mass distributions; and recoil energy spectra, are calculated on the basis of the TALYS and EMPIRE-II-19 codes. It is shown that tungsten fragmentation affects substantially forecasts of failuresmore » of space-vehicle electronics.« less

Detonation Velocity Calculations of Explosives with Slowly-Burning Constituents

NASA Astrophysics Data System (ADS)

Howard, W. Michael; Souers, P. Clark; Fried, Laurence E.

1997-07-01

The thermochemical code Equilbrium CHEETAH has been modified to allow partial reaction of constituents and partial flow of heat. Solid or liquid reactants are described by Einstein oscillators, whose temperatures can be changed to allow heat transfer. Hydroxy-terminated-poly-budadiene, mixed with RDX or HMX, does not react, as shown by the effect on the calculated detonation velocity. Aluminum and ammonium perchlorate in composites also do not react. Only partial heat flow also takes place in the unreacted materials. These results show that the usual assumption of total burn in a thermochemical code is probably incorrect, at least in the sonic reaction zone that drives the detonation velocity. A kinetic code would be the logical extension of this work.

Simulation study of neutron production in thick beryllium targets by 35 MeV and 50.5 MeV proton beams

NASA Astrophysics Data System (ADS)

Shin, Jae Won; Park, Tae-Sun

2017-09-01

A data-driven nuclear model dedicated to an accurate description of neutron productions in beryllium targets bombarded by proton beams is developed as a custom development that can be used as an add-on to GEANT4 code. The developed model, G4Data(Endf7.1), takes as inputs the total and differential cross section data of ENDF/B-VII.1 for not only the charge-exchange 9Be(p,n)9B reaction which produces discrete neutrons but also the nuclear reactions relevant for the production of continuum neutrons such as 9Be(p,pn)8Be and 9Be(p,n α) 5Li . In our benchmarking simulations for two experiments with 35 MeV and 50.5 MeV proton beams impinged on 1.16 and 1.05 cm thick beryllium targets, respectively, we find that the G4Data(Endf7.1) model can reproduce both the total amounts and the spectral shapes of the measured neutron yield data in a satisfactory manner, while all the considered hadronic models of GEANT4 cannot.

Influence of incomplete fusion on complete fusion at energies above the Coulomb barrier

NASA Astrophysics Data System (ADS)

Shuaib, Mohd; Sharma, Vijay R.; Yadav, Abhishek; Sharma, Manoj Kumar; Singh, Pushpendra P.; Singh, Devendra P.; Kumar, R.; Singh, R. P.; Muralithar, S.; Singh, B. P.; Prasad, R.

2017-10-01

In the present work, excitation functions of several reaction residues in the system 19F+169Tm, populated via the complete and incomplete fusion processes, have been measured using off-line γ-ray spectroscopy. The analysis of excitation functions has been done within the framework of statistical model code pace4. The excitation functions of residues populated via xn and pxn channels are found to be in good agreement with those estimated by the theoretical model code, which confirms the production of these residues solely via complete fusion process. However, a significant enhancement has been observed in the cross-sections of residues involving α-emitting channels as compared to the theoretical predictions. The observed enhancement in the cross-sections has been attributed to the incomplete fusion processes. In order to have a better insight into the onset and strength of incomplete fusion, the incomplete fusion strength function has been deduced. At present, there is no theoretical model available which can satisfactorily explain the incomplete fusion reaction data at energies ≈4-6 MeV/nucleon. In the present work, the influence of incomplete fusion on complete fusion in the 19F+169Tm system has also been studied. The measured cross-section data may be important for the development of reactor technology as well. It has been found that the incomplete fusion strength function strongly depends on the α-Q value of the projectile, which is found to be in good agreement with the existing literature data. The analysis strongly supports the projectile-dependent mass-asymmetry systematics. In order to study the influence of Coulomb effect ({Z}{{P}}{Z}{{T}}) on incomplete fusion, the deduced strength function for the present work is compared with the nearby projectile-target combinations. The incomplete fusion strength function is found to increase linearly with {Z}{{P}}{Z}{{T}}, indicating a strong influence of Coulomb effect in the incomplete fusion reactions.

Photoneutron Reaction Data for Nuclear Physics and Astrophysics

NASA Astrophysics Data System (ADS)

Utsunomiya, Hiroaki; Renstrøm, Therese; Tveten, Gry Merete; Gheorghe, Ioana; Filipescu, Dan Mihai; Belyshev, Sergey; Stopani, Konstantin; Wang, Hongwei; Fan, Gongtao; Lui, Yiu-Wing; Symochko, Dmytro; Goriely, Stephane; Larsen, Ann-Cecilie; Siem, Sunniva; Varlamov, Vladimir; Ishkhanov, Boris; Glodariu, Tudor; Krzysiek, Mateusz; Takenaka, Daiki; Ari-izumi, Takashi; Amano, Sho; Miyamoto, Shuji

2018-05-01

We discuss the role of photoneutron reaction data in nuclear physics and astrophysics in conjunction with the Coordinated Research Project of the International Atomic Energy Agency with the code F41032 (IAEA-CRP F41032).

First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

PubMed Central

2016-01-01

Predictive modeling of reaction equilibria presents one of the grand challenges in the field of molecular simulation. Difficulties in the study of such systems arise from the need (i) to accurately model both strong, short-ranged interactions leading to the formation of chemical bonds and weak interactions arising from the environment, and (ii) to sample the range of time scales involving frequent molecular collisions, slow diffusion, and infrequent reactive events. Here we present a novel reactive first-principles Monte Carlo (RxFPMC) approach that allows for investigation of reaction equilibria without the need to prespecify a set of chemical reactions and their ideal-gas equilibrium constants. We apply RxFPMC to investigate a nitrogen/oxygen mixture at T = 3000 K and p = 30 GPa, i.e., conditions that are present in atmospheric lightning strikes and explosions. The RxFPMC simulations show that the solvation environment leads to a significantly enhanced NO concentration that reaches a maximum when oxygen is present in slight excess. In addition, the RxFPMC simulations indicate the formation of NO2 and N2O in mole fractions approaching 1%, whereas N3 and O3 are not observed. The equilibrium distributions obtained from the RxFPMC simulations agree well with those from a thermochemical computer code parametrized to experimental data. PMID:27413785

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kerby, Leslie Marie

Emission of light fragments (LF) from nuclear reactions is an open question. Different reaction mechanisms contribute to their production; the relative roles of each, and how they change with incident energy, mass number of the target, and the type and emission energy of the fragments is not completely understood. None of the available models are able to accurately predict emission of LF from arbitrary reactions. However, the ability to describe production of LF (especially at energies ≳ 30 MeV) from many reactions is important for different applications, such as cosmic-ray-induced Single Event Upsets (SEUs), radiation protection, and cancer therapy withmore » proton and heavy-ion beams, to name just a few. The Cascade-Exciton Model (CEM) version 03.03 and the Los Alamos version of the Quark-Gluon String Model (LAQGSM) version 03.03 event generators in Monte Carlo N-Particle Transport Code version 6 (MCNP6) describe quite well the spectra of fragments with sizes up to ⁴He across a broad range of target masses and incident energies (up to ~ 5 GeV for CEM and up to ~ 1 TeV/A for LAQGSM). However, they do not predict the high energy tails of LF spectra heavier than ⁴He well. Most LF with energies above several tens of MeV are emitted during the precompound stage of a reaction. The current versions of the CEM and LAQGSM event generators do not account for precompound emission of LF larger than ⁴He. The aim of our work is to extend the precompound model in them to include such processes, leading to an increase of predictive power of LF-production in MCNP6. This entails upgrading the Modified Exciton Model currently used at the preequilibrium stage in CEM and LAQGSM. It also includes expansion and examination of the coalescence and Fermi break-up models used in the precompound stages of spallation reactions within CEM and LAQGSM. Extending our models to include emission of fragments heavier than ⁴He at the precompound stage has indeed provided results that have much better agreement with experimental data.« less

Toward efficiency in heterogeneous multispecies reactive transport modeling: A particle-tracking solution for first-order network reactions

NASA Astrophysics Data System (ADS)

Henri, Christopher; Fernàndez-Garcia, Daniel

2015-04-01

Modeling multi-species reactive transport in natural systems with strong heterogeneities and complex biochemical reactions is a major challenge for assessing groundwater polluted sites with organic and inorganic contaminants. A large variety of these contaminants react according to serial-parallel reaction networks commonly simplified by a combination of first-order kinetic reactions. In this context, a random-walk particle tracking method is presented. This method is capable of efficiently simulating the motion of particles affected by first-order network reactions in three-dimensional systems, which are represented by spatially variable physical and biochemical coefficients described at high resolution. The approach is based on the development of transition probabilities that describe the likelihood that particles belonging to a given species and location at a given time will be transformed into and moved to another species and location afterwards. These probabilities are derived from the solution matrix of the spatial moments governing equations. The method is fully coupled with reactions, free of numerical dispersion and overcomes the inherent numerical problems stemming from the incorporation of heterogeneities to reactive transport codes. In doing this, we demonstrate that the motion of particles follows a standard random walk with time-dependent effective retardation and dispersion parameters that depend on the initial and final chemical state of the particle. The behavior of effective parameters develops as a result of differential retardation effects among species. Moreover, explicit analytic solutions of the transition probability matrix and related particle motions are provided for serial reactions. An example of the effect of heterogeneity on the dechlorination of organic solvents in a three-dimensional random porous media shows that the power-law behavior typically observed in conservative tracers breakthrough curves can be largely compromised by the effect of biochemical reactions.

Toward efficiency in heterogeneous multispecies reactive transport modeling: A particle-tracking solution for first-order network reactions

NASA Astrophysics Data System (ADS)

Henri, Christopher V.; Fernàndez-Garcia, Daniel

2014-09-01

Modeling multispecies reactive transport in natural systems with strong heterogeneities and complex biochemical reactions is a major challenge for assessing groundwater polluted sites with organic and inorganic contaminants. A large variety of these contaminants react according to serial-parallel reaction networks commonly simplified by a combination of first-order kinetic reactions. In this context, a random-walk particle tracking method is presented. This method is capable of efficiently simulating the motion of particles affected by first-order network reactions in three-dimensional systems, which are represented by spatially variable physical and biochemical coefficients described at high resolution. The approach is based on the development of transition probabilities that describe the likelihood that particles belonging to a given species and location at a given time will be transformed into and moved to another species and location afterward. These probabilities are derived from the solution matrix of the spatial moments governing equations. The method is fully coupled with reactions, free of numerical dispersion and overcomes the inherent numerical problems stemming from the incorporation of heterogeneities to reactive transport codes. In doing this, we demonstrate that the motion of particles follows a standard random walk with time-dependent effective retardation and dispersion parameters that depend on the initial and final chemical state of the particle. The behavior of effective parameters develops as a result of differential retardation effects among species. Moreover, explicit analytic solutions of the transition probability matrix and related particle motions are provided for serial reactions. An example of the effect of heterogeneity on the dechlorination of organic solvents in a three-dimensional random porous media shows that the power-law behavior typically observed in conservative tracers breakthrough curves can be largely compromised by the effect of biochemical reactions.

Resident Reactions to Person-Centered Communication by Long-Term Care Staff.

PubMed

Savundranayagam, Marie Y; Sibalija, Jovana; Scotchmer, Emma

2016-09-01

Long-term care staff caregivers who are person centered incorporate the life history, preferences, and feelings of residents with dementia during care interactions. Communication is essential for person-centered care. However, little is known about residents' verbal reactions when staff use person-centered communication. Accordingly, this study investigated the impact of person-centered communication and missed opportunities for such communication by staff on resident reactions. Conversations (N = 46) between staff-resident dyads were audio-recorded during routine care tasks over 12 weeks. Staff utterances were coded for person-centered communication and missed opportunities. Resident utterances were coded for positive reactions, such as cooperation, and negative reactions, such as distress. Linear regression analyses revealed that the more staff used person-centered communication, the more likely that residents reacted positively. Additionally, the more missed opportunities in a conversation, the more likely that the residents reacted negatively. Conversation illustrations elaborate on the quantitative findings and implications for staff training are discussed. © The Author(s) 2016.

Cross section of the 197Au(n,2n)196Au reaction

NASA Astrophysics Data System (ADS)

Kalamara, A.; Vlastou, R.; Kokkoris, M.; Diakaki, M.; Serris, M.; Patronis, N.; Axiotis, M.; Lagoyannis, A.

2017-09-01

The 197Au(n,2n)196Au reaction cross section has been measured at two energies, namely at 17.1 MeV and 20.9 MeV, by means of the activation technique, relative to the 27Al(n,α)24Na reference reaction cross section. Quasi-monoenergetic neutron beams were produced at the 5.5 MV Tandem T11/25 accelerator laboratory of NCSR "Demokritos", by means of the 3H(d,n)4He reaction, implementing a new Ti-tritiated target of ˜ 400 GBq activity. The induced γ-ray activity at the targets and reference foils has been measured with HPGe detectors. The cross section for the population of the second isomeric (12-) state m2 of 196Au was independently determined. Auxiliary Monte Carlo simulations were performed using the MCNP code. The present results are in agreement with previous experimental data and with theoretical calculations of the measured reaction cross sections, which were carried out with the use of the EMPIRE code.

A Benchmarking Initiative for Reactive Transport Modeling Applied to Subsurface Environmental Applications

NASA Astrophysics Data System (ADS)

Steefel, C. I.

2015-12-01

Over the last 20 years, we have seen the evolution of multicomponent reactive transport modeling and the expanding range and increasing complexity of subsurface environmental applications it is being used to address. Reactive transport modeling is being asked to provide accurate assessments of engineering performance and risk for important issues with far-reaching consequences. As a result, the complexity and detail of subsurface processes, properties, and conditions that can be simulated have significantly expanded. Closed form solutions are necessary and useful, but limited to situations that are far simpler than typical applications that combine many physical and chemical processes, in many cases in coupled form. In the absence of closed form and yet realistic solutions for complex applications, numerical benchmark problems with an accepted set of results will be indispensable to qualifying codes for various environmental applications. The intent of this benchmarking exercise, now underway for more than five years, is to develop and publish a set of well-described benchmark problems that can be used to demonstrate simulator conformance with norms established by the subsurface science and engineering community. The objective is not to verify this or that specific code--the reactive transport codes play a supporting role in this regard—but rather to use the codes to verify that a common solution of the problem can be achieved. Thus, the objective of each of the manuscripts is to present an environmentally-relevant benchmark problem that tests the conceptual model capabilities, numerical implementation, process coupling, and accuracy. The benchmark problems developed to date include 1) microbially-mediated reactions, 2) isotopes, 3) multi-component diffusion, 4) uranium fate and transport, 5) metal mobility in mining affected systems, and 6) waste repositories and related aspects.

Social priming of hemispatial neglect affects spatial coding: Evidence from the Simon task.

PubMed

Arend, Isabel; Aisenberg, Daniela; Henik, Avishai

2016-10-01

In the Simon effect (SE), choice reactions are fast if the location of the stimulus and the response correspond when stimulus location is task-irrelevant; therefore, the SE reflects the automatic processing of space. Priming of social concepts was found to affect automatic processing in the Stroop effect. We investigated whether spatial coding measured by the SE can be affected by the observer's mental state. We used two social priming manipulations of impairments: one involving spatial processing - hemispatial neglect (HN) and another involving color perception - achromatopsia (ACHM). In two experiments the SE was reduced in the "neglected" visual field (VF) under the HN, but not under the ACHM manipulation. Our results show that spatial coding is sensitive to spatial representations that are not derived from task-relevant parameters, but from the observer's cognitive state. These findings dispute stimulus-response interference models grounded on the idea of the automaticity of spatial processing. Copyright © 2016. Published by Elsevier Inc.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sin, M.; Capote, R.; Herman, M. W.

Comprehensive calculations of cross sections for neutron-induced reactions on 232–237U targets are performed in this paper in the 10 keV–30 MeV incident energy range with the code EMPIRE–3.2 Malta. The advanced modelling and consistent calculation scheme are aimed at improving our knowledge of the neutron scattering and emission cross sections, and to assess the consistency of available evaluated libraries for light uranium isotopes. The reaction model considers a dispersive optical potential (RIPL 2408) that couples from five (even targets) to nine (odd targets) levels of the ground-state rotational band, and a triple-humped fission barrier with absorption in the wells describedmore » within the optical model for fission. A modified Lorentzian model (MLO) of the radiative strength function and Enhanced Generalized Superfluid Model nuclear level densities are used in Hauser-Feschbach calculations of the compound-nuclear decay that include width fluctuation corrections. The starting values for the model parameters are retrieved from RIPL. Excellent agreement with available experimental data for neutron emission and fission is achieved, giving confidence that the quantities for which there is no experimental information are also accurately predicted. Finally, deficiencies in existing evaluated libraries are highlighted.« less

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. Object oriented solution, easy to reuse, extend and customize, in any development environment which accepts .Net assemblies or COM components. Treatment of two particles reactions and decays. For each particle, calculation of the time measured in the particle reference frame, according to the instantaneous velocity. Possibility to dynamically add particle properties (spin, isospin, etc.), and reactions/decays, using a specific XML input file. Basic support for Monte Carlo simulations. Implementation of: Lyapunov exponent, “fragmentation level”, “average system radius”, “virial coefficient”, “clusterization map”, and energy conservation precision test. As an example of use, we implemented a toy-model for nuclear relativistic collisions at 4.5 A GeV/c. Reasons for new version: Following our goal of applying chaos theory to nuclear relativistic collisions at 4.5 A GeV/c, we developed a reaction module integrated with the Chaos Many-Body Engine. In the previous version, inheriting the Particle class was the only possibility of implementing more particle properties (spin, isospin, and so on). In the new version, particle properties can be dynamically added using a dictionary object. The application was improved in order to calculate the time measured in the own reference frame of each particle. two particles reactions: a+b→c+d, decays: a→c+d, stimulated decays, more complicated schemas, implemented as various combinations of previous reactions. Following our goal of creating a flexible application, the reactions list, including the corresponding properties (cross sections, particles lifetime, etc.), could be supplied as parameter, using a specific XML configuration file. The simulation output files were modified for systems with reactions, assuring also the backward compatibility. We propose the “Clusterization Map” as a new investigation method of many-body systems. The multi-dimensional Lyapunov Exponent was adapted in order to be used for systems with variable structure. Basic support for Monte Carlo simulations was also added. Additional comments: Windows forms application for testing the engine. Easy copy/paste based deployment method. Running time: Quadratic complexity.

Efficiency of reactant site sampling in network-free simulation of rule-based models for biochemical systems

PubMed Central

Yang, Jin; Hlavacek, William S.

2011-01-01

Rule-based models, which are typically formulated to represent cell signaling systems, can now be simulated via various network-free simulation methods. In a network-free method, reaction rates are calculated for rules that characterize molecular interactions, and these rule rates, which each correspond to the cumulative rate of all reactions implied by a rule, are used to perform a stochastic simulation of reaction kinetics. Network-free methods, which can be viewed as generalizations of Gillespie’s method, are so named because these methods do not require that a list of individual reactions implied by a set of rules be explicitly generated, which is a requirement of other methods for simulating rule-based models. This requirement is impractical for rule sets that imply large reaction networks (i.e., long lists of individual reactions), as reaction network generation is expensive. Here, we compare the network-free simulation methods implemented in RuleMonkey and NFsim, general-purpose software tools for simulating rule-based models encoded in the BioNetGen language. The method implemented in NFsim uses rejection sampling to correct overestimates of rule rates, which introduces null events (i.e., time steps that do not change the state of the system being simulated). The method implemented in RuleMonkey uses iterative updates to track rule rates exactly, which avoids null events. To ensure a fair comparison of the two methods, we developed implementations of the rejection and rejection-free methods specific to a particular class of kinetic models for multivalent ligand-receptor interactions. These implementations were written with the intention of making them as much alike as possible, minimizing the contribution of irrelevant coding differences to efficiency differences. Simulation results show that performance of the rejection method is equal to or better than that of the rejection-free method over wide parameter ranges. However, when parameter values are such that ligand-induced aggregation of receptors yields a large connected receptor cluster, the rejection-free method is more efficient. PMID:21832806

Peptide code-on-a-microplate for protease activity analysis via MALDI-TOF mass spectrometric quantitation.

PubMed

Hu, Junjie; Liu, Fei; Ju, Huangxian

2015-04-21

A peptide-encoded microplate was proposed for MALDI-TOF mass spectrometric (MS) analysis of protease activity. The peptide codes were designed to contain a coding region and the substrate of protease for enzymatic cleavage, respectively, and an internal standard method was proposed for the MS quantitation of the cleavage products of these peptide codes. Upon the cleavage reaction in the presence of target proteases, the coding regions were released from the microplate, which were directly quantitated by using corresponding peptides with one-amino acid difference as the internal standards. The coding region could be used as the unique "Protease ID" for the identification of corresponding protease, and the amount of the cleavage product was used for protease activity analysis. Using trypsin and chymotrypsin as the model proteases to verify the multiplex protease assay, the designed "Trypsin ID" and "Chymotrypsin ID" occurred at m/z 761.6 and 711.6. The logarithm value of the intensity ratio of "Protease ID" to internal standard was proportional to trypsin and chymotrypsin concentration in a range from 5.0 to 500 and 10 to 500 nM, respectively. The detection limits for trypsin and chymotrypsin were 2.3 and 5.2 nM, respectively. The peptide-encoded microplate showed good selectivity. This proposed method provided a powerful tool for convenient identification and activity analysis of multiplex proteases.

EQ3NR, a computer program for geochemical aqueous speciation-solubility calculations: Theoretical manual, user`s guide, and related documentation (Version 7.0); Part 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wolery, T.J.

1992-09-14

EQ3NR is an aqueous solution speciation-solubility modeling code. It is part of the EQ3/6 software package for geochemical modeling. It computes the thermodynamic state of an aqueous solution by determining the distribution of chemical species, including simple ions, ion pairs, and complexes, using standard state thermodynamic data and various equations which describe the thermodynamic activity coefficients of these species. The input to the code describes the aqueous solution in terms of analytical data, including total (analytical) concentrations of dissolved components and such other parameters as the pH, pHCl, Eh, pe, and oxygen fugacity. The input may also include a desiredmore » electrical balancing adjustment and various constraints which impose equilibrium with special pure minerals, solid solution end-member components (of specified mole fractions), and gases (of specified fugacities). The code evaluates the degree of disequilibrium in terms of the saturation index (SI = 1og Q/K) and the thermodynamic affinity (A = {minus}2.303 RT log Q/K) for various reactions, such as mineral dissolution or oxidation-reduction in the aqueous solution itself. Individual values of Eh, pe, oxygen fugacity, and Ah (redox affinity) are computed for aqueous redox couples. Equilibrium fugacities are computed for gas species. The code is highly flexible in dealing with various parameters as either model inputs or outputs. The user can specify modification or substitution of equilibrium constants at run time by using options on the input file.« less

kmos: A lattice kinetic Monte Carlo framework

NASA Astrophysics Data System (ADS)

Hoffmann, Max J.; Matera, Sebastian; Reuter, Karsten

2014-07-01

Kinetic Monte Carlo (kMC) simulations have emerged as a key tool for microkinetic modeling in heterogeneous catalysis and other materials applications. Systems, where site-specificity of all elementary reactions allows a mapping onto a lattice of discrete active sites, can be addressed within the particularly efficient lattice kMC approach. To this end we describe the versatile kmos software package, which offers a most user-friendly implementation, execution, and evaluation of lattice kMC models of arbitrary complexity in one- to three-dimensional lattice systems, involving multiple active sites in periodic or aperiodic arrangements, as well as site-resolved pairwise and higher-order lateral interactions. Conceptually, kmos achieves a maximum runtime performance which is essentially independent of lattice size by generating code for the efficiency-determining local update of available events that is optimized for a defined kMC model. For this model definition and the control of all runtime and evaluation aspects kmos offers a high-level application programming interface. Usage proceeds interactively, via scripts, or a graphical user interface, which visualizes the model geometry, the lattice occupations and rates of selected elementary reactions, while allowing on-the-fly changes of simulation parameters. We demonstrate the performance and scaling of kmos with the application to kMC models for surface catalytic processes, where for given operation conditions (temperature and partial pressures of all reactants) central simulation outcomes are catalytic activity and selectivities, surface composition, and mechanistic insight into the occurrence of individual elementary processes in the reaction network.

Probing Trapped Ion Energies Via Ion-Molecule Reaction Kinetics: Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

DTIC Science & Technology

1992-05-28

ORGANIZATION (if applicable) Office of Naval Research N00014-87- j - 1248 Bc. ADDRESS (City, State, and ZIP Code) 10. SOURCE OF FUNDING NUMBERS 800 N. Quincy St...RESEARCH Grant NOOO14-87- J -1248 R & T Code 4134052 TECHNICAL REPORT NO. 36 Probing Trapped Ion Energies Via Ion-Molecule Reaction Kinetics: Fourier...reactivity (for charge transfer with N2) of the higher energy J =1/2 state is approximately three times that of the J =3/2 state at collision energies

Thermo-hydrological and chemical (THC) modeling to support Field Test Design

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stauffer, Philip H.; Jordan, Amy B.; Harp, Dylan Robert

This report summarizes ongoing efforts to simulate coupled thermal-hydrological-chemical (THC) processes occurring within a hypothetical high-level waste (HLW) repository in bedded salt. The report includes work completed since the last project deliverable, “Coupled model for heat and water transport in a high level waste repository in salt”, a Level 2 milestone submitted to DOE in September 2013 (Stauffer et al., 2013). Since the last deliverable, there have been code updates to improve the integration of the salt module with the pre-existing code and development of quality assurance (QA) tests of constitutive functions and precipitation/dissolution reactions. Simulations of bench-scale experiments, bothmore » historical and currently in the planning stages have been performed. Additional simulations have also been performed on the drift-scale model that incorporate new processes, such as an evaporation function to estimate water vapor removal from the crushed salt backfill and isotopic fractionation of water isotopes. Finally, a draft of a journal paper on the importance of clay dehydration on water availability is included as Appendix I.« less

Smoldyn: particle-based simulation with rule-based modeling, improved molecular interaction and a library interface.

PubMed

Andrews, Steven S

2017-03-01

Smoldyn is a spatial and stochastic biochemical simulator. It treats each molecule of interest as an individual particle in continuous space, simulating molecular diffusion, molecule-membrane interactions and chemical reactions, all with good accuracy. This article presents several new features. Smoldyn now supports two types of rule-based modeling. These are a wildcard method, which is very convenient, and the BioNetGen package with extensions for spatial simulation, which is better for complicated models. Smoldyn also includes new algorithms for simulating the diffusion of surface-bound molecules and molecules with excluded volume. Both are exact in the limit of short time steps and reasonably good with longer steps. In addition, Smoldyn supports single-molecule tracking simulations. Finally, the Smoldyn source code can be accessed through a C/C ++ language library interface. Smoldyn software, documentation, code, and examples are at http://www.smoldyn.org . steven.s.andrews@gmail.com. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

Development of Comprehensive Reduced Kinetic Models for Supersonic Reacting Shear Layer Simulations

NASA Technical Reports Server (NTRS)

Zambon, A. C.; Chelliah, H. K.; Drummond, J. P.

2006-01-01

Large-scale simulations of multi-dimensional unsteady turbulent reacting flows with detailed chemistry and transport can be computationally extremely intensive even on distributed computing architectures. With the development of suitable reduced chemical kinetic models, the number of scalar variables to be integrated can be decreased, leading to a significant reduction in the computational time required for the simulation with limited loss of accuracy in the results. A general MATLAB-based automated mechanism reduction procedure is presented to reduce any complex starting mechanism (detailed or skeletal) with minimal human intervention. Based on the application of the quasi steady-state (QSS) approximation for certain chemical species and on the elimination of the fast reaction rates in the mechanism, several comprehensive reduced models, capable of handling different fuels such as C2H4, CH4 and H2, have been developed and thoroughly tested for several combustion problems (ignition, propagation and extinction) and physical conditions (reactant compositions, temperatures, and pressures). A key feature of the present reduction procedure is the explicit solution of the concentrations of the QSS species, needed for the evaluation of the elementary reaction rates. In contrast, previous approaches relied on an implicit solution due to the strong coupling between QSS species, requiring computationally expensive inner iterations. A novel algorithm, based on the definition of a QSS species coupling matrix, is presented to (i) introduce appropriate truncations to the QSS algebraic relations and (ii) identify the optimal sequence for the explicit solution of the concentration of the QSS species. With the automatic generation of the relevant source code, the resulting reduced models can be readily implemented into numerical codes.

Double shock experiments and reactive flow modeling on LX-17 to understand the reacted equation of state

NASA Astrophysics Data System (ADS)

Vandersall, Kevin S.; Garcia, Frank; Fried, Laurence E.; Tarver, Craig M.

2014-05-01

Experimental data from measurements of the reacted state of an energetic material are desired to incorporate reacted states in modeling by computer codes. In a case such as LX-17 (92.5% TATB and 7.5% Kel-F by weight), where the time dependent kinetics of reaction is still not fully understood and the reacted state may evolve over time, this information becomes even more vital. Experiments were performed to measure the reacted state of LX-17 using a double shock method involving the use of two flyer materials (with known properties) mounted on the projectile that send an initial shock through the material close to or above the Chapman-Jouguet (CJ) state followed by a second shock at a higher magnitude into the detonated material. By measuring the parameters of the first and second shock waves, information on the reacted state can be obtained. The LX-17 detonation reaction zone profiles plus the arrival times and amplitudes of reflected shocks in LX-17 detonation reaction products were measured using Photonic Doppler Velocimetry (PDV) probes and an aluminum foil coated LiF window. A discussion of this work will include the experimental parameters, velocimetry profiles, data interpretation, reactive CHEETAH and Ignition and Growth modeling, as well as detail on possible future experiments.

Monte Carlo calculations of positron emitter yields in proton radiotherapy.

PubMed

Seravalli, E; Robert, C; Bauer, J; Stichelbaut, F; Kurz, C; Smeets, J; Van Ngoc Ty, C; Schaart, D R; Buvat, I; Parodi, K; Verhaegen, F

2012-03-21

Positron emission tomography (PET) is a promising tool for monitoring the three-dimensional dose distribution in charged particle radiotherapy. PET imaging during or shortly after proton treatment is based on the detection of annihilation photons following the ß(+)-decay of radionuclides resulting from nuclear reactions in the irradiated tissue. Therapy monitoring is achieved by comparing the measured spatial distribution of irradiation-induced ß(+)-activity with the predicted distribution based on the treatment plan. The accuracy of the calculated distribution depends on the correctness of the computational models, implemented in the employed Monte Carlo (MC) codes that describe the interactions of the charged particle beam with matter and the production of radionuclides and secondary particles. However, no well-established theoretical models exist for predicting the nuclear interactions and so phenomenological models are typically used based on parameters derived from experimental data. Unfortunately, the experimental data presently available are insufficient to validate such phenomenological hadronic interaction models. Hence, a comparison among the models used by the different MC packages is desirable. In this work, starting from a common geometry, we compare the performances of MCNPX, GATE and PHITS MC codes in predicting the amount and spatial distribution of proton-induced activity, at therapeutic energies, to the already experimentally validated PET modelling based on the FLUKA MC code. In particular, we show how the amount of ß(+)-emitters produced in tissue-like media depends on the physics model and cross-sectional data used to describe the proton nuclear interactions, thus calling for future experimental campaigns aiming at supporting improvements of MC modelling for clinical application of PET monitoring. © 2012 Institute of Physics and Engineering in Medicine

Spallation neutron production and the current intra-nuclear cascade and transport codes

NASA Astrophysics Data System (ADS)

Filges, D.; Goldenbaum, F.; Enke, M.; Galin, J.; Herbach, C.-M.; Hilscher, D.; Jahnke, U.; Letourneau, A.; Lott, B.; Neef, R.-D.; Nünighoff, K.; Paul, N.; Péghaire, A.; Pienkowski, L.; Schaal, H.; Schröder, U.; Sterzenbach, G.; Tietze, A.; Tishchenko, V.; Toke, J.; Wohlmuther, M.

A recent renascent interest in energetic proton-induced production of neutrons originates largely from the inception of projects for target stations of intense spallation neutron sources, like the planned European Spallation Source (ESS), accelerator-driven nuclear reactors, nuclear waste transmutation, and also from the application for radioactive beams. In the framework of such a neutron production, of major importance is the search for ways for the most efficient conversion of the primary beam energy into neutron production. Although the issue has been quite successfully addressed experimentally by varying the incident proton energy for various target materials and by covering a huge collection of different target geometries --providing an exhaustive matrix of benchmark data-- the ultimate challenge is to increase the predictive power of transport codes currently on the market. To scrutinize these codes, calculations of reaction cross-sections, hadronic interaction lengths, average neutron multiplicities, neutron multiplicity and energy distributions, and the development of hadronic showers are confronted with recent experimental data of the NESSI collaboration. Program packages like HERMES, LCS or MCNPX master the prevision of reaction cross-sections, hadronic interaction lengths, averaged neutron multiplicities and neutron multiplicity distributions in thick and thin targets for a wide spectrum of incident proton energies, geometrical shapes and materials of the target generally within less than 10% deviation, while production cross-section measurements for light charged particles on thin targets point out that appreciable distinctions exist within these models.

An interdiffusional model for prediction of the interaction layer growth in the system uranium molybdenum/aluminum

NASA Astrophysics Data System (ADS)

Soba, A.; Denis, A.

2007-03-01

The codes PLACA and DPLACA, elaborated in this working group, simulate the behavior of a plate-type fuel containing in its core a foil of monolithic or dispersed fissile material, respectively, under normal operation conditions of a research reactor. Dispersion fuels usually consist of ceramic particles of a uranium compound in a high thermal conductivity matrix. The use of particles of a U-Mo alloy in a matrix of Al requires especially devoted subroutines able to simulate the growth of the interaction layer that develops between the particles and the matrix. A model is presented in this work that gives account of these particular phenomena. It is based on the assumption that diffusion of U and Al through the layer is the rate-determining step. Two moving interfaces separate the growing reaction layer from the original phases. The kinetics of these boundaries are solved as Stefan problems. In order to test the model and the associated code, some previous, simpler problems corresponding to similar systems for which analytical solutions or experimental data are known were simulated. Experiments performed with planar U-Mo/Al diffusion couples are reported in the literature, which purpose is to obtain information on the system parameters. These experiments were simulated with PLACA. Results of experiments performed with U-Mo particles disperse in Al either without or with irradiation, published in the open literature were simulated with DPLACA. A satisfactory prediction of the whole reaction layer thickness and of the individual fractions corresponding to alloy and matrix consumption was obtained.

Recent Advances in Modeling Hugoniots with Cheetah

DOE Office of Scientific and Technical Information (OSTI.GOV)

Glaesemann, K R; Fried, L E

2005-07-26

We describe improvements to the Cheetah thermochemical-kinetics code's equilibrium solver to enable it to find a wider range of thermodynamic states. Cheetah supports a wide range of elements, condensed detonation products, and gas phase reactions. Therefore, Cheetah can be applied to a wide range of shock problems involving both energetic and non-energetic materials. An improve equation of state is also introduced. New experimental validations of Cheetah's equation of state methodology have been performed, including both reacted and unreacted Hugoniots.

Recent Advances in Modeling Hugoniots with Cheetah

NASA Astrophysics Data System (ADS)

Glaesemann, K. R.; Fried, L. E.

2006-07-01

We describe improvements to the Cheetah thermochemical-kinetics code's equilibrium solver to enable it to find a wider range of thermodynamic states. Cheetah supports a wide range of elements, condensed detonation products, and gas phase reactions. Therefore, Cheetah can be applied to a wide range of shock problems involving both energetic and non-energetic materials. An improve equation of state is also introduced. New experimental validations of Cheetah's equation of state methodology have been performed, including both reacted and unreacted Hugoniots.

Plumbrook Hypersonic Tunnel Facility Graphite Furnace Degradation Mechanisms

NASA Technical Reports Server (NTRS)

Jacobson, Nathan S.

1999-01-01

A recent rebuild revealed extensive degradation to the large graphite induction furnace in the Hypersonic Tunnel Facility (HTF). This damage to the graphite blocks and insulating felt is examined and modeled with thermochemical equilibrium codes. The primary reactions appear to be with water vapor and the nitrogen purge gas. Based on these conclusions, several changes are recommended. An inert purge gas (e.g. argon or helium) and controlling and monitoring water vapor to about 10 ppm should decrease the damage substantially.

Assessment of Reduced-Kinetics Mechanisms for Combustion of Jet Fuel in CFD Applications

NASA Technical Reports Server (NTRS)

Ajmani, Kumud; Kundu, Krihna P.; Yungster, Shaye J.

2014-01-01

A computational effort was undertaken to analyze the details of fluid flow in Lean-Direct Injection (LDI) combustors for next-generation LDI design. The National Combustor Code (NCC) was used to perform reacting flow computations on single-element LDI injector configurations. The feasibility of using a reduced chemical-kinetics approach, which optimizes the reaction rates and species to model the emissions characteristics typical of lean-burning gas-turbine combustors, was assessed. The assessments were performed with Reynolds- Averaged Navier-Stokes (RANS) and Time-Filtered Navier Stokes (TFNS) time-integration, with a Lagrangian spray model with the NCC code. The NCC predictions for EINOx and combustor exit temperature were compared with experimental data for two different single-element LDI injector configurations, with 60deg and 45deg axially swept swirler vanes. The effects of turbulence-chemistry interaction on the predicted flow in a typical LDI combustor were studied with detailed comparisons of NCC TFNS with experimental data.

Investigation of the transient fuel preburner manifold and combustor

NASA Technical Reports Server (NTRS)

Wang, Ten-See; Chen, Yen-Sen; Farmer, Richard C.

1989-01-01

A computational fluid dynamics (CFD) model with finite rate reactions, FDNS, was developed to study the start transient of the Space Shuttle Main Engine (SSME) fuel preburner (FPB). FDNS is a time accurate, pressure based CFD code. An upwind scheme was employed for spatial discretization. The upwind scheme was based on second and fourth order central differencing with adaptive artificial dissipation. A state of the art two-equation k-epsilon (T) turbulence model was employed for the turbulence calculation. A Pade' Rational Solution (PARASOL) chemistry algorithm was coupled with the point implicit procedure. FDNS was benchmarked with three well documented experiments: a confined swirling coaxial jet, a non-reactive ramjet dump combustor, and a reactive ramjet dump combustor. Excellent comparisons were obtained for the benchmark cases. The code was then used to study the start transient of an axisymmetric SSME fuel preburner. Predicted transient operation of the preburner agrees well with experiment. Furthermore, it was also found that an appreciable amount of unburned oxygen entered the turbine stages.

Does sensitivity in binary choice tasks depend on response modality?

PubMed

Szumska, Izabela; van der Lubbe, Rob H J; Grzeczkowski, Lukasz; Herzog, Michael H

2016-07-01

In most models of vision, a stimulus is processed in a series of dedicated visual areas, leading to categorization of this stimulus, and possible decision, which subsequently may be mapped onto a motor-response. In these models, stimulus processing is thought to be independent of the response modality. However, in theories of event coding, common coding, and sensorimotor contingency, stimuli may be very specifically mapped onto certain motor-responses. Here, we compared performance in a shape localization task and used three different response modalities: manual, saccadic, and verbal. Meta-contrast masking was employed at various inter-stimulus intervals (ISI) to manipulate target visibility. Although we found major differences in reaction times for the three response modalities, accuracy remained at the same level for each response modality (and all ISIs). Our results support the view that stimulus-response (S-R) associations exist only for specific instances, such as reflexes or skills, but not for arbitrary S-R pairings. Copyright © 2016 Elsevier Inc. All rights reserved.

Using proteomic data to assess a genome-scale "in silico" model of metal reducing bacteria in the simulation of field-scale uranium bioremediation

NASA Astrophysics Data System (ADS)

Yabusaki, S.; Fang, Y.; Wilkins, M. J.; Long, P.; Rifle IFRC Science Team

2011-12-01

A series of field experiments in a shallow alluvial aquifer at a former uranium mill tailings site have demonstrated that indigenous bacteria can be stimulated with acetate to catalyze the conversion of hexavalent uranium in a groundwater plume to immobile solid-associated uranium in the +4 oxidation state. While this bioreduction of uranium has been shown to lower groundwater concentrations below actionable standards, a viable remediation methodology will need a mechanistic, predictive and quantitative understanding of the microbially-mediated reactions that catalyze the reduction of uranium in the context of site-specific processes, properties, and conditions. At the Rifle IFRC site, we are investigating the impacts on uranium behavior of pulsed acetate amendment, acetate-oxidizing iron and sulfate reducing bacteria, seasonal water table variation, spatially-variable physical (hydraulic conductivity, porosity) and geochemical (reactive surface area) material properties. The simulation of three-dimensional, variably saturated flow and biogeochemical reactive transport during a uranium bioremediation field experiment includes a genome-scale in silico model of Geobacter sp. to represent the Fe(III) terminal electron accepting process (TEAP). The Geobacter in silico model of cell-scale physiological metabolic pathways is comprised of hundreds of intra-cellular and environmental exchange reactions. One advantage of this approach is that the TEAP reaction stoichiometry and rate are now functions of the metabolic status of the microorganism. The linkage of in silico model reactions to specific Geobacter proteins has enabled the use of groundwater proteomic analyses to assess the accuracy of the model under evolving hydrologic and biogeochemical conditions. In this case, the largest predicted fluxes through in silico model reactions generally correspond to high abundances of proteins linked to those reactions (e.g. the condensation reaction catalyzed by the protein citrate synthase that generates citrate from acetyl-CoA and oxaloacetate). Model discrepancies with the proteomic data, such as the prediction of shifts associated with nitrogen limitation, revealed pathways in the in silico code that could be modified to more accurately predict metabolic processes that occur in the subsurface. The potential outcome of this approach is the engineering of electron donor (e.g., acetate), terminal electron acceptor [e.g., U(VI)], and biogeochemical conditions that enhance the desired metabolic pathways of the target microorganism(s) to effect cost-effective uranium bioreduction.

Three-dimensional modeling of the neutron spectrum to infer plasma conditions in cryogenic inertial confinement fusion implosions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weilacher, F.; Radha, P. B.; Forrest, C.

Neutron-based diagnostics are typically used to infer compressed core conditions such as areal density and ion temperature in deuterium–tritium (D–T) inertial confinement fusion (ICF) implosions. Asymmetries in the observed neutron-related quantities are important to understanding failure modes in these implosions. Neutrons from fusion reactions and their subsequent interactions including elastic scattering and neutron-induced deuteron breakup reactions are tracked to create spectra. Here, it is shown that background subtraction is important for inferring areal density from backscattered neutrons and is less important for the forward-scattered neutrons. A three-dimensional hydrodynamic simulation of a cryogenic implosion on the OMEGA Laser System [T. R.more » Boehly et al., Opt. Commun. 133, 495 (1997)] using the hydrodynamic code HYDRA [M. M. Marinak et al., Phys. Plasmas 8, 2275 (2001)] is post-processed using the tracking code IRIS3D. It is shown that different parts of the neutron spectrum from the view can be mapped into different regions of the implosion, enabling an inference of an areal-density map. It is also shown that the average areal-density and an areal-density map of the compressed target can be reconstructed with a finite number of detectors placed around the target chamber. Ion temperatures are inferred from the width of the D–D and D–T fusion neutron spectra. Backgrounds can significantly alter the inferred ion temperatures from the D–D reaction, whereas they insignificantly influence the inferred D–T ion temperatures for the areal densities typical of OMEGA implosions. Asymmetries resulting in fluid flow in the core are shown to influence the absolute inferred ion temperatures from both reactions, although relative inferred values continue to reflect the underlying asymmetry pattern. The work presented here is part of the wide range of the first set of studies performed with IRIS3D. Finally, this code will continue to be used for post-processing detailed hydrodynamic simulations and interpreting observed neutron spectra in ICF implosions.« less

Three-dimensional modeling of the neutron spectrum to infer plasma conditions in cryogenic inertial confinement fusion implosions

DOE PAGES

Weilacher, F.; Radha, P. B.; Forrest, C.

2018-04-26

Neutron-based diagnostics are typically used to infer compressed core conditions such as areal density and ion temperature in deuterium–tritium (D–T) inertial confinement fusion (ICF) implosions. Asymmetries in the observed neutron-related quantities are important to understanding failure modes in these implosions. Neutrons from fusion reactions and their subsequent interactions including elastic scattering and neutron-induced deuteron breakup reactions are tracked to create spectra. Here, it is shown that background subtraction is important for inferring areal density from backscattered neutrons and is less important for the forward-scattered neutrons. A three-dimensional hydrodynamic simulation of a cryogenic implosion on the OMEGA Laser System [T. R.more » Boehly et al., Opt. Commun. 133, 495 (1997)] using the hydrodynamic code HYDRA [M. M. Marinak et al., Phys. Plasmas 8, 2275 (2001)] is post-processed using the tracking code IRIS3D. It is shown that different parts of the neutron spectrum from the view can be mapped into different regions of the implosion, enabling an inference of an areal-density map. It is also shown that the average areal-density and an areal-density map of the compressed target can be reconstructed with a finite number of detectors placed around the target chamber. Ion temperatures are inferred from the width of the D–D and D–T fusion neutron spectra. Backgrounds can significantly alter the inferred ion temperatures from the D–D reaction, whereas they insignificantly influence the inferred D–T ion temperatures for the areal densities typical of OMEGA implosions. Asymmetries resulting in fluid flow in the core are shown to influence the absolute inferred ion temperatures from both reactions, although relative inferred values continue to reflect the underlying asymmetry pattern. The work presented here is part of the wide range of the first set of studies performed with IRIS3D. Finally, this code will continue to be used for post-processing detailed hydrodynamic simulations and interpreting observed neutron spectra in ICF implosions.« less

Simulation of in situ uranium bioremediation with slow-release organic amendment injection

NASA Astrophysics Data System (ADS)

Zhang, F.; Parker, J.; Ye, M.; Tang, G.; Wu, W.; Mehlhorn, T.; Gihring, T. M.; Schadt, C.; Watson, D. B.; Brooks, S. C.

2010-12-01

In situ bioremediation of a highly uranium-contaminated gravel aquifer with a slow-release electron donor (emulsified edible oil) has been investigated at the US DOE Oak Ridge Integrated Field Research Challenge (ORIFRC) site in east Tennessee. Groundwater at the study location has pH ~6.7 and contains high concentrations of U (5-6 μM), sulfate (1.0-1.2) mM and Ca (3-4 mM). Diluted emulsified oil (20% solution) was injected into three injection wells within 1.5 hrs. Geochemical analysis of site groundwater demonstrated the sequential reduction of nitrate, Mn, Fe(III) and sulfate. The oil was degraded by indigenous microorganisms with acetate as a major product. Rapid removal of U(VI) from the aqueous phase occurred concurrently with acetate production and sulfate reduction. The field test data were analyzed using a reaction network with a kinetic model for lipid hydrolysis and glycerol fermentation and equilibrium reactions representing microbial reduction of sulfate, nitrate, iron, uranium, manganese and carbon dioxide based on the thermodynamic approach of Istok et al. (2010) using the parallelized HGC5 code. Model-simulated chemical concentrations and relative abundance of functional microbial populations are compared with field measurements. Application of the thermodynamically-based modeling approach instead of the widely used multi-Monod kinetic rate law to formulate bioreduction reactions substantially reduces the number of reaction parameters that need to be calibrated thus facilitating a more comprehensive representation of microbial community dynamics. The model developed through this study is expected to aid the design of future bioremediation strategies for the site.

Modeling Late-State Serpentinization on Enceladus and Implications for Methane-Utilizing Microbial Metabolisms

NASA Astrophysics Data System (ADS)

Hart, R.; Cardace, D.

2017-12-01

Modeling investigations of Enceladus and other icy-satellites have included physicochemical properties (Sohl et al., 2010; Glein et al., 2015; Neveu et al., 2015), geophysical prospects of serpentinization (Malamud and Prialnik, 2016; Vance et al., 2016), and aqueous geochemistry across different antifreeze fluid-rock scenarios (Neveu et al., 2017). To more effectively evaluate the habitability of Enceladus, in the context of recent observations (Waite et al., 2017), we model the potential bioenergetic pathways that would be thermodynamically favorable at the interface of hydrothermal water-rock reactions resulting from late stage serpentinization (>90% serpentinized), hypothesized on Enceladus. Building on previous geochemical model outputs of Enceladus (Neveu et al., 2017), and bioenergetic modeling (as in Amend and Shock, 2001; Cardace et al., 2015), we present a model of late stage serpentinization possible at the water-rock interface of Enceladus, and report changing activities of chemical species related to methane utilization by microbes over the course of serpentinization using the Geochemist's Workbench REACT code [modified Extended Debye-Hückel (Helgeson, 1969) using the thermodynamic database of SUPCRT92 (Johnson et al., 1992)]. Using a model protolith speculated to exist at Enceladus's water-rock boundary, constrained by extraterrestrial analog analytical data for subsurface serpentinites of the Coast Range Ophiolite (Lower Lake, CA, USA) mélange rocks, we deduce evolving habitability conditions as the model protolith reacts with feasible, though hypothetical, planetary ocean chemistries (from Glien et al., 2015, and Neveu et al., 2017). Major components of modeled oceans, Na-Cl, Mg-Cl, and Ca-Cl, show shifts in the feasibility of CO2-CH4-H2 driven microbial habitability, occurring early in the reaction progress, with methanogenesis being bioenergetically favored. Methanotrophy was favored late in the reaction progress of some Na-Cl systems and in the Mg-Cl systems, with shifts in Gibbs Energy values for Mg-Cl systems progressing in the middle of the reaction process. In sum, we show that the bioenergetic yield of fundamental methanogenetic and methanotrophic reactions changes as late stage serpentinization progresses under different Enceladus seawater conditions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, J.; Moon, T.J.; Howell, J.R.

This paper presents an analysis of the heat transfer occurring during an in-situ curing process for which infrared energy is provided on the surface of polymer composite during winding. The material system is Hercules prepreg AS4/3501-6. Thermoset composites have an exothermic chemical reaction during the curing process. An Eulerian thermochemical model is developed for the heat transfer analysis of helical winding. The model incorporates heat generation due to the chemical reaction. Several assumptions are made leading to a two-dimensional, thermochemical model. For simplicity, 360{degree} heating around the mandrel is considered. In order to generate the appropriate process windows, the developedmore » heat transfer model is combined with a simple winding time model. The process windows allow for a proper selection of process variables such as infrared energy input and winding velocity to give a desired end-product state. Steady-state temperatures are found for each combination of the process variables. A regression analysis is carried out to relate the process variables to the resulting steady-state temperatures. Using regression equations, process windows for a wide range of cylinder diameters are found. A general procedure to find process windows for Hercules AS4/3501-6 prepreg tape is coded in a FORTRAN program.« less

Pore-scale simulation of CO2-water-rock interactions

NASA Astrophysics Data System (ADS)

Deng, H.; Molins, S.; Steefel, C. I.; DePaolo, D. J.

2017-12-01

In Geologic Carbon Storage (GCS) systems, the migration of scCO2 versus CO2-acidifed brine ultimately determines the extent of mineral trapping and caprock integrity, i.e. the long-term storage efficiency and security. While continuum scale multiphase reactive transport models are valuable for large scale investigations, they typically (over-)simplify pore-scale dynamics and cannot capture local heterogeneities that may be important. Therefore, pore-scale models are needed in order to provide mechanistic understanding of how fine scale structural variations and heterogeneous processes influence the transport and geochemistry in the context of multiphase flow, and to inform parameterization of continuum scale modeling. In this study, we investigate the interplay of different processes at pore scale (e.g. diffusion, reactions, and multiphase flow) through the coupling of a well-developed multiphase flow simulator with a sophisticated reactive transport code. The objectives are to understand where brine displaced by scCO2 will reside in a rough pore/fracture, and how the CO2-water-rock interactions may affect the redistribution of different phases. In addition, the coupled code will provide a platform for model testing in pore-scale multiphase reactive transport problems.

Effects of Nonequilibrium Chemistry and Darcy-Forchheimer Pyrolysis Flow for Charring Ablator

NASA Technical Reports Server (NTRS)

Chen, Yih-Kanq; Milos, Frank S.

2013-01-01

The fully implicit ablation and thermal response code simulates pyrolysis and ablation of thermal protection materials and systems. The governing equations, which include energy conservation, a three-component decomposition model, and a surface energy balance, are solved with a moving grid.This work describes new modeling capabilities that are added to a special version of code. These capabilities include a time-dependent pyrolysis gas flow momentum equation with Darcy-Forchheimer terms and pyrolysis gas species conservation equations with finite rate homogeneous chemical reactions. The total energy conservation equation is also enhanced for consistency with these new additions. Two groups of parametric studies of the phenolic impregnated carbon ablator are performed. In the first group, an Orion flight environment for a proposed lunar-return trajectory is considered. In the second group, various test conditions for arcjet models are examined. The central focus of these parametric studies is to understand the effect of pyrolysis gas momentum transfer on material in-depth thermal responses with finite-rate, equilibrium, or frozen homogeneous gas chemistry. Results indicate that the presence of chemical nonequilibrium pyrolysis gas flow does not significantly alter the in-depth thermal response performance predicted using the chemical equilibrium gas model.

Implementation of Biofilm Permeability Models for Mineral Reactions in Saturated Porous Media

DOE Office of Scientific and Technical Information (OSTI.GOV)

Freedman, Vicky L.; Saripalli, Kanaka P.; Bacon, Diana H.

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 andmore » 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.« less

Effects of heat exchanger tubes on hydrodynamics and CO 2 capture of a sorbent-based fluidized bed reactor

DOE PAGES

Lai, Canhai; Xu, Zhijie; Li, Tingwen; ...

2017-08-05

In virtual design and scale up of pilot-scale carbon capture systems, the coupled reactive multiphase flow problem must be solved to predict the adsorber's performance and capture efficiency under various operation conditions. This paper focuses on the detailed computational fluid dynamics (CFD) modeling of a pilot-scale fluidized bed adsorber equipped with vertical cooling tubes. Multiphase Flow with Interphase eXchanges (MFiX), an open-source multiphase flow CFD solver, is used for the simulations with custom code to simulate the chemical reactions and filtered sub-grid models to capture the effect of the unresolved details in the coarser mesh for simulations with reasonable accuracymore » and manageable computational effort. Previously developed filtered models for horizontal cylinder drag, heat transfer, and reaction kinetics have been modified to derive the 2D filtered models representing vertical cylinders in the coarse-grid CFD simulations. The effects of the heat exchanger configurations (i.e., horizontal or vertical tubes) on the adsorber's hydrodynamics and CO 2 capture performance are then examined. A one-dimensional three-region process model is briefly introduced for comparison purpose. The CFD model matches reasonably well with the process model while provides additional information about the flow field that is not available with the process model.« less

Modeling variably saturated subsurface solute transport with MODFLOW-UZF and MT3DMS

USGS Publications Warehouse

Morway, Eric D.; Niswonger, Richard G.; Langevin, Christian D.; Bailey, Ryan T.; Healy, Richard W.

2013-01-01

The MT3DMS groundwater solute transport model was modified to simulate solute transport in the unsaturated zone by incorporating the unsaturated-zone flow (UZF1) package developed for MODFLOW. The modified MT3DMS code uses a volume-averaged approach in which Lagrangian-based UZF1 fluid fluxes and storage changes are mapped onto a fixed grid. Referred to as UZF-MT3DMS, the linked model was tested against published benchmarks solved analytically as well as against other published codes, most frequently the U.S. Geological Survey's Variably-Saturated Two-Dimensional Flow and Transport Model. Results from a suite of test cases demonstrate that the modified code accurately simulates solute advection, dispersion, and reaction in the unsaturated zone. Two- and three-dimensional simulations also were investigated to ensure unsaturated-saturated zone interaction was simulated correctly. Because the UZF1 solution is analytical, large-scale flow and transport investigations can be performed free from the computational and data burdens required by numerical solutions to Richards' equation. Results demonstrate that significant simulation runtime savings can be achieved with UZF-MT3DMS, an important development when hundreds or thousands of model runs are required during parameter estimation and uncertainty analysis. Three-dimensional variably saturated flow and transport simulations revealed UZF-MT3DMS to have runtimes that are less than one tenth of the time required by models that rely on Richards' equation. Given its accuracy and efficiency, and the wide-spread use of both MODFLOW and MT3DMS, the added capability of unsaturated-zone transport in this familiar modeling framework stands to benefit a broad user-ship.

Modeling variably saturated subsurface solute transport with MODFLOW-UZF and MT3DMS.

PubMed

Morway, Eric D; Niswonger, Richard G; Langevin, Christian D; Bailey, Ryan T; Healy, Richard W

2013-03-01

The MT3DMS groundwater solute transport model was modified to simulate solute transport in the unsaturated zone by incorporating the unsaturated-zone flow (UZF1) package developed for MODFLOW. The modified MT3DMS code uses a volume-averaged approach in which Lagrangian-based UZF1 fluid fluxes and storage changes are mapped onto a fixed grid. Referred to as UZF-MT3DMS, the linked model was tested against published benchmarks solved analytically as well as against other published codes, most frequently the U.S. Geological Survey's Variably-Saturated Two-Dimensional Flow and Transport Model. Results from a suite of test cases demonstrate that the modified code accurately simulates solute advection, dispersion, and reaction in the unsaturated zone. Two- and three-dimensional simulations also were investigated to ensure unsaturated-saturated zone interaction was simulated correctly. Because the UZF1 solution is analytical, large-scale flow and transport investigations can be performed free from the computational and data burdens required by numerical solutions to Richards' equation. Results demonstrate that significant simulation runtime savings can be achieved with UZF-MT3DMS, an important development when hundreds or thousands of model runs are required during parameter estimation and uncertainty analysis. Three-dimensional variably saturated flow and transport simulations revealed UZF-MT3DMS to have runtimes that are less than one tenth of the time required by models that rely on Richards' equation. Given its accuracy and efficiency, and the wide-spread use of both MODFLOW and MT3DMS, the added capability of unsaturated-zone transport in this familiar modeling framework stands to benefit a broad user-ship. Published 2012. This article is a U.S. Government work and is in the public domain in the USA.

Propulsion System Models for Rotorcraft Conceptual Design

NASA Technical Reports Server (NTRS)

Johnson, Wayne

2014-01-01

The conceptual design code NDARC (NASA Design and Analysis of Rotorcraft) was initially implemented to model conventional rotorcraft propulsion systems, consisting of turboshaft engines burning jet fuel, connected to one or more rotors through a mechanical transmission. The NDARC propulsion system representation has been extended to cover additional propulsion concepts, including electric motors and generators, rotor reaction drive, turbojet and turbofan engines, fuel cells and solar cells, batteries, and fuel (energy) used without weight change. The paper describes these propulsion system components, the architecture of their implementation in NDARC, and the form of the models for performance and weight. Requirements are defined for improved performance and weight models of the new propulsion system components. With these new propulsion models, NDARC can be used to develop environmentally-friendly rotorcraft designs.

Toward a complete theory for predicting inclusive deuteron breakup away from stability

NASA Astrophysics Data System (ADS)

Potel, G.; Perdikakis, G.; Carlson, B. V.; Atkinson, M. C.; Dickhoff, W. H.; Escher, J. E.; Hussein, M. S.; Lei, J.; Li, W.; Macchiavelli, A. O.; Moro, A. M.; Nunes, F. M.; Pain, S. D.; Rotureau, J.

2017-09-01

We present an account of the current status of the theoretical treatment of inclusive ( d, p) reactions in the breakup-fusion formalism, pointing to some applications and making the connection with current experimental capabilities. Three independent implementations of the reaction formalism have been recently developed, making use of different numerical strategies. The codes also originally relied on two different but equivalent representations, namely the prior (Udagawa-Tamura, UT) and the post (Ichimura-Austern-Vincent, IAV) representations. The different implementations have been benchmarked for the first time, and then applied to the Ca isotopic chain. The neutron-Ca propagator is described in the Dispersive Optical Model (DOM) framework, and the interplay between elastic breakup (EB) and non-elastic breakup (NEB) is studied for three Ca isotopes at two different bombarding energies. The accuracy of the description of different reaction observables is assessed by comparing with experimental data of ( d, p) on 40,48Ca. We discuss the predictions of the model for the extreme case of an isotope (60Ca) currently unavailable experimentally, though possibly available in future facilities (nominally within production reach at FRIB). We explore the use of ( d, p) reactions as surrogates for (n,γ ) processes, by using the formalism to describe the compound nucleus formation in a (d,pγ ) reaction as a function of excitation energy, spin, and parity. The subsequent decay is then computed within a Hauser-Feshbach formalism. Comparisons between the (d,pγ ) and (n,γ ) induced gamma decay spectra are discussed to inform efforts to infer neutron captures from (d,pγ ) reactions. Finally, we identify areas of opportunity for future developments, and discuss a possible path toward a predictive reaction theory.

CO-FIRING COAL: FEEDLOT AND LITTER BIOMASS FUELS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kalyan Annamalai; John Sweeten; Saqib Mukhtar

2003-06-01

Reburn with animal waste yield NO{sub x} reduction of the order of 70-80%, which is much higher than those previously reported in the literature for natural gas, coal and agricultural biomass as reburn fuels. Further, the NO{sub x} reduction is almost independent of stoichiometry from stoichiometric to upto 10% deficient air in reburn zone. As a first step towards understanding the reburn process in a boiler burner, a simplified zero-dimensional model has been developed for estimating the NO{sub x} reduction in the reburn process using simulated animal waste based biomass volatiles. However the first model does not include the gradualmore » heat up of reburn fuel particle, pyrolysis and char combustion. Hence there is a need for more rigorous treatment of the model with animal waste as reburn fuel. To address this issue, an improved zero-dimensional model is being developed which can handle any solid reburn fuel, along with more detailed heterogeneous char reactions and homogeneous global reactions. The model on ''NO{sub x} Reduction for Reburn Process using Feedlot Biomass,'' incorporates; (a) mixing between reburn fuel and main-burner gases, (b) gradual heat-up of reburn fuel accompanied by pyrolysis, oxidation of volatiles and char oxidation, (c) fuel-bound nitrogen (FBN) pyrolysis, and FBN including both forward and backward reactions, (d) prediction of NO{sub x} as a function of time in the reburn zone, and (e) gas phase and solid phase temperature as a function of time. The fuel bound nitrogen is assumed to be released to the gas phase by two processes, (a) FBN evolution to N{sub 2}, HCN, and NH{sub 3}, and (b) FBN oxidation to NO at the char surface. The formulation has been completed, code has been developed, and preliminary runs have been made to test the code. Note that, the current model does not incorporate the overfire air. The results of the simulation will be compared with the experimental results. During this quarter, three journal and four conference publications dealing with utilization of animal waste as fuel have been published. In addition a presentation was made to a utility company interested in the new reburn technology for NO{sub x} reduction.« less

Iron catalyst chemistry in modeling a high-pressure carbon monoxide nanotube reactor

NASA Technical Reports Server (NTRS)

Scott, Carl D.; Povitsky, Alexander; Dateo, Christopher; Gokcen, Tahir; Willis, Peter A.; Smalley, Richard E.

2003-01-01

The high-pressure carbon monoxide (HiPco) technique for producing single-wall carbon nanotubes (SWNTs) is analyzed with the use of a chemical reaction model coupled with flow properties calculated along streamlines, calculated by the FLUENT code for pure carbon monoxide. Cold iron pentacarbonyl, diluted in CO at about 30 atmospheres, is injected into a conical mixing zone, where hot CO is also introduced via three jets at 30 degrees with respect to the axis. Hot CO decomposes the Fe(CO)5 to release atomic Fe. Then iron nucleates and forms clusters that catalyze the formation of SWNTs by a disproportionation reaction (Boudouard) of CO on Fe-containing clusters. Alternative nucleation rates are estimated from the theory of hard sphere collision dynamics with an activation energy barrier. The rate coefficient for carbon nanotube growth is estimated from activation energies in the literature. The calculated growth was found be about an order of magnitude greater than measured, regardless of the nucleation rate. A study of cluster formation in an incubation zone prior to injection into the reactor shows that direct dimer formation from Fe atoms is not as important as formation via an exchange reaction of Fe with CO in FeCO.

Iron catalyst chemistry in modeling a high-pressure carbon monoxide nanotube reactor.

PubMed

Scott, Carl D; Povitsky, Alexander; Dateo, Christopher; Gökçen, Tahir; Willis, Peter A; Smalley, Richard E

2003-01-01

The high-pressure carbon monoxide (HiPco) technique for producing single-wall carbon nanotubes (SWNTs) is analyzed with the use of a chemical reaction model coupled with flow properties calculated along streamlines, calculated by the FLUENT code for pure carbon monoxide. Cold iron pentacarbonyl, diluted in CO at about 30 atmospheres, is injected into a conical mixing zone, where hot CO is also introduced via three jets at 30 degrees with respect to the axis. Hot CO decomposes the Fe(CO)5 to release atomic Fe. Then iron nucleates and forms clusters that catalyze the formation of SWNTs by a disproportionation reaction (Boudouard) of CO on Fe-containing clusters. Alternative nucleation rates are estimated from the theory of hard sphere collision dynamics with an activation energy barrier. The rate coefficient for carbon nanotube growth is estimated from activation energies in the literature. The calculated growth was found be about an order of magnitude greater than measured, regardless of the nucleation rate. A study of cluster formation in an incubation zone prior to injection into the reactor shows that direct dimer formation from Fe atoms is not as important as formation via an exchange reaction of Fe with CO in FeCO.

The PHITS code for space applications: status and recent developments

NASA Astrophysics Data System (ADS)

Sihver, Lembit; Ploc, Ondrej; Sato, Tatsuhiko; Niita, Koji; Hashimoto, Shintaro; El-Jaby, Samy

Since COSPAR 2012, the Particle and Heavy Ion Transport code System, PHITS, has been upgraded and released to the public [1]. The code has been improved and so has the contents of its package, such as the attached data libraries. In the new version, the intra-nuclear cascade models INCL4.6 and INC-ELF have been implemented as well as the Kurotama model for the total reaction cross sections. The accuracies of the new reaction models for transporting the galactic cosmic-rays were investigated by comparing with experimental data. The incorporation of these models has improved the capabilities of PHITS to perform particle transport simulations for different space applications. A methodology for assessing the pre-mission exposure of space crew aboard the ISS has been developed in terms of an effective dose equivalent [2]. PHITS was used to calculate the particle transport of the GCR and trapped radiation through the hull of the ISS. By using the predicted spectra, and fluence-to-dose conversion factors, the semi-empirical ISSCREM [3,4,5] code was then scaled to predict the effective dose equivalent. This methodology provides an opportunity for pre-flight predictions of the effective dose equivalent, which can be compared to post-flight estimates, and therefore offers a means to assess the impact of radiation exposure on ISS flight crew. We have also simulated [6] the protective curtain experiment, which was performed to test the efficiency of water-soaked hygienic tissue wipes and towels as a simple and cost-effective additional spacecraft shielding. The dose from the trapped particles and low energetic GCR, was significantly reduced, which shows that the protective curtains are efficient when they are applied on spacecraft at LEO. The results of these benchmark calculations, as well as the mentioned applications of PHITS to space dosimetry, will be presented. [1] T. Sato et al. J. Nucl. Sci. Technol. 50, 913-923 (2013). [2] S. El-Jaby, et al. Adv. Space Res. doi: http://dx.doi.org/10.1016/j.asr.2013.12.022 (2013). [3] S. El-Jaby, et al. Adv. Space Res. doi: http://dx.doi.org/10.1016/j.asr.2013.10.006 (2013). [4] S. El-Jaby, et al. In proc. to the IEEE Aerospace Conference, Big Sky, MN, USA (2013). [5] S. El-Jaby, PhD Thesis, Royal Military College of Canada (2012). [6] O. Ploc, et al., Adv. Space Res. 52, 1911-1918 (2013).

A diffusion-limited reaction model for self-propagating Al/Pt multilayers with quench limits

NASA Astrophysics Data System (ADS)

Kittell, D. E.; Yarrington, C. D.; Hobbs, M. L.; Abere, M. J.; Adams, D. P.

2018-04-01

A diffusion-limited reaction model was calibrated for Al/Pt multilayers ignited on oxidized silicon, sapphire, and tungsten substrates, as well as for some Al/Pt multilayers ignited as free-standing foils. The model was implemented in a finite element analysis code and used to match experimental burn front velocity data collected from several years of testing at Sandia National Laboratories. Moreover, both the simulations and experiments reveal well-defined quench limits in the total Al + Pt layer (i.e., bilayer) thickness. At these limits, the heat generated from atomic diffusion is insufficient to support a self-propagating wave front on top of the substrates. Quench limits for reactive multilayers are seldom reported and are found to depend on the thermal properties of the individual layers. Here, the diffusion-limited reaction model is generalized to allow for temperature- and composition-dependent material properties, phase change, and anisotropic thermal conductivity. Utilizing this increase in model fidelity, excellent overall agreement is shown between the simulations and experimental results with a single calibrated parameter set. However, the burn front velocities of Al/Pt multilayers ignited on tungsten substrates are over-predicted. Possible sources of error are discussed and a higher activation energy (from 41.9 kJ/mol.at. to 47.5 kJ/mol.at.) is shown to bring the simulations into agreement with the velocity data observed on tungsten substrates. This higher activation energy suggests an inhibited diffusion mechanism present at lower heating rates.

Combustion research for gas turbine engines

NASA Technical Reports Server (NTRS)

Mularz, E. J.; Claus, R. W.

1985-01-01

Research on combustion is being conducted at Lewis Research Center to provide improved analytical models of the complex flow and chemical reaction processes which occur in the combustor of gas turbine engines and other aeropropulsion systems. The objective of the research is to obtain a better understanding of the various physical processes that occur in the gas turbine combustor in order to develop models and numerical codes which can accurately describe these processes. Activities include in-house research projects, university grants, and industry contracts and are classified under the subject areas of advanced numerics, fuel sprays, fluid mixing, and radiation-chemistry. Results are high-lighted from several projects.

Deuteron nuclear data for the design of accelerator-based neutron sources: Measurement, model analysis, evaluation, and application

NASA Astrophysics Data System (ADS)

Watanabe, Yukinobu; Kin, Tadahiro; Araki, Shouhei; Nakayama, Shinsuke; Iwamoto, Osamu

2017-09-01

A comprehensive research program on deuteron nuclear data motivated by development of accelerator-based neutron sources is being executed. It is composed of measurements of neutron and gamma-ray yields and production cross sections, modelling of deuteron-induced reactions and code development, nuclear data evaluation and benchmark test, and its application to medical radioisotopes production. The goal of this program is to develop a state-of-the-art deuteron nuclear data library up to 200 MeV which will be useful for the design of future (d,xn) neutron sources. The current status and future plan are reviewed.

Thermo-Mechanical and Electrochemistry Modeling of Planar SOFC Stacks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khaleel, Mohammad A.; Recknagle, Kurtis P.; Lin, Zijing

2002-12-01

Modeling activities at PNNL support design and development of modular SOFC systems. The SOFC stack modeling capability at PNNL has developed to a level at which planar stack designs can be compared and optimized for startup performance. Thermal-fluids and stress modeling is being performed to predict the transient temperature distribution and to determine the thermal stresses based on the temperature distribution. Current efforts also include the development of a model for calculating current density, cell voltage, and heat production in SOFC stacks with hydrogen or other fuels. The model includes the heat generation from both Joule heating and chemical reactions.more » It also accounts for species production and destruction via mass balance. The model is being linked to the finite element code MARC to allow for the evaluation of temperatures and stresses during steady state operations.« less

Effect of Particle Size Distribution on Wall Heat Flux in Pulverized-Coal Furnaces and Boilers

NASA Astrophysics Data System (ADS)

Lu, Jun

A mathematical model of combustion and heat transfer within a cylindrical enclosure firing pulverized coal has been developed and tested against two sets of measured data (one is 1993 WSU/DECO Pilot test data, the other one is the International Flame Research Foundation 1964 Test (Beer, 1964)) and one independent code FURN3D from the Argonne National Laboratory (Ahluwalia and IM, 1992). The model called PILC assumes that the system is a sequence of many well-stirred reactors. A char burnout model combining diffusion to the particle surface, pore diffusion, and surface reaction is employed for predicting the char reaction, heat release, and evolution of char. The ash formation model included relates the ash particle size distribution to the particle size distribution of pulverized coal. The optical constants of char and ash particles are calculated from dispersion relations derived from reflectivity, transmissivity and extinction measurements. The Mie theory is applied to determine the extinction and scattering coefficients. The radiation heat transfer is modeled using the virtual zone method, which leads to a set of simultaneous nonlinear algebraic equations for the temperature field within the furnace and on its walls. This enables the heat fluxes to be evaluated. In comparisons with the experimental data and one independent code, the model is successful in predicting gas temperature, wall temperature, and wall radiative flux. When the coal with greater fineness is burnt, the particle size of pulverized coal has a consistent influence on combustion performance: the temperature peak was higher and nearer to burner, the radiation flux to combustor wall increased, and also the absorption and scattering coefficients of the combustion products increased. The effect of coal particle size distribution on absorption and scattering coefficients and wall heat flux is significant. But there is only a small effect on gas temperature and fuel fraction burned; it is speculated that this may be a characteristic special to the test combustor used.

Ab initio Quantum Chemical and Experimental Reaction Kinetics Studies in the Combustion of Bipropellants

DTIC Science & Technology

2017-03-24

NUMBER (Include area code) 24 March 2017 Briefing Charts 01 March 2017 - 31 March 2017 Ab initio Quantum Chemical and Experimental Reaction Kinetics...Laboratory AFRL/RQRS 1 Ara Road Edwards AFB, CA 93524 *Email: ghanshyam.vaghjiani@us.af.mil Ab initio Quantum Chemical and Experimental Reaction ...Clearance 17161 Zador et al., Prog. Energ. Combust. Sci., 37 371 (2011) Why Quantum Chemical Reaction Kinetics Studies? DISTRIBUTION A: Approved for

Integral experiments on thorium assemblies with D-T neutron source

NASA Astrophysics Data System (ADS)

Liu, Rong; Yang, Yiwei; Feng, Song; Zheng, Lei; Lai, Caifeng; Lu, Xinxin; Wang, Mei; Jiang, Li

2017-09-01

To validate nuclear data and code in the neutronics design of a hybrid reactor with thorium, integral experiments in two kinds of benchmark thorium assemblies with a D-T fusion neutron source have been performed. The one kind of 1D assemblies consists of polyethylene and depleted uranium shells. The other kind of 2D assemblies consists of three thorium oxide cylinders. The capture reaction rates, fission reaction rates, and (n, 2n) reaction rates in 232Th in the assemblies are measured by ThO2 foils. The leakage neutron spectra from the ThO2 cylinders are measured by a liquid scintillation detector. The experimental uncertainties in all the results are analyzed. The measured results are compared to the calculated ones with MCNP code and ENDF/B-VII.0 library data.

Investigation of HZETRN 2010 as a Tool for Single Event Effect Qualification of Avionics Systems - Part II

NASA Technical Reports Server (NTRS)

Rojdev, Kristina; Koontz, Steve; Reddell, Brandon; Atwell, William; Boeder, Paul

2015-01-01

An accurate prediction of spacecraft avionics single event effect (SEE) radiation susceptibility is key to ensuring a safe and reliable vehicle. This is particularly important for long-duration deep space missions for human exploration where there is little or no chance for a quick emergency return to Earth. Monte Carlo nuclear reaction and transport codes such as FLUKA can be used to generate very accurate models of the expected in-flight radiation environment for SEE analyses. A major downside to using a Monte Carlo-based code is that the run times can be very long (on the order of days). A more popular choice for SEE calculations is the CREME96 deterministic code, which offers significantly shorter run times (on the order of seconds). However, CREME96, though fast and easy to use, has not been updated in several years and underestimates secondary particle shower effects in spacecraft structural shielding mass. Another modeling option to consider is the deterministic code HZETRN 20104, which includes updates to address secondary particle shower effects more accurately. This paper builds on previous work by Rojdev, et al. to compare the use of HZETRN 2010 against CREME96 as a tool to verify spacecraft avionics system reliability in a space flight SEE environment. This paper will discuss modifications made to HZETRN 2010 to improve its performance for calculating SEE rates and compare results with both in-flight SEE rates and other calculation methods.

Evaluation of a hybrid kinetics/mixing-controlled combustion model for turbulent premixed and diffusion combustion using KIVA-II

NASA Technical Reports Server (NTRS)

Nguyen, H. Lee; Wey, Ming-Jyh

1990-01-01

Two-dimensional calculations were made of spark ignited premixed-charge combustion and direct injection stratified-charge combustion in gasoline fueled piston engines. Results are obtained using kinetic-controlled combustion submodel governed by a four-step global chemical reaction or a hybrid laminar kinetics/mixing-controlled combustion submodel that accounts for laminar kinetics and turbulent mixing effects. The numerical solutions are obtained by using KIVA-2 computer code which uses a kinetic-controlled combustion submodel governed by a four-step global chemical reaction (i.e., it assumes that the mixing time is smaller than the chemistry). A hybrid laminar/mixing-controlled combustion submodel was implemented into KIVA-2. In this model, chemical species approach their thermodynamics equilibrium with a rate that is a combination of the turbulent-mixing time and the chemical-kinetics time. The combination is formed in such a way that the longer of the two times has more influence on the conversion rate and the energy release. An additional element of the model is that the laminar-flame kinetics strongly influence the early flame development following ignition.

Evaluation of a hybrid kinetics/mixing-controlled combustion model for turbulent premixed and diffusion combustion using KIVA-2

NASA Technical Reports Server (NTRS)

Nguyen, H. Lee; Wey, Ming-Jyh

1990-01-01

Two dimensional calculations were made of spark ignited premixed-charge combustion and direct injection stratified-charge combustion in gasoline fueled piston engines. Results are obtained using kinetic-controlled combustion submodel governed by a four-step global chemical reaction or a hybrid laminar kinetics/mixing-controlled combustion submodel that accounts for laminar kinetics and turbulent mixing effects. The numerical solutions are obtained by using KIVA-2 computer code which uses a kinetic-controlled combustion submodel governed by a four-step global chemical reaction (i.e., it assumes that the mixing time is smaller than the chemistry). A hybrid laminar/mixing-controlled combustion submodel was implemented into KIVA-2. In this model, chemical species approach their thermodynamics equilibrium with a rate that is a combination of the turbulent-mixing time and the chemical-kinetics time. The combination is formed in such a way that the longer of the two times has more influence on the conversion rate and the energy release. An additional element of the model is that the laminar-flame kinetics strongly influence the early flame development following ignition.

APOLLO: a general code for transport, slowing-down and thermalization calculations in heterogeneous media

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kavenoky, A.

1973-01-01

From national topical meeting on mathematical models and computational techniques for analysis of nuclear systems; Ann Arbor, Michigan, USA (8 Apr 1973). In mathematical models and computational techniques for analysis of nuclear systems. APOLLO calculates the space-and-energy-dependent flux for a one dimensional medium, in the multigroup approximation of the transport equation. For a one dimensional medium, refined collision probabilities have been developed for the resolution of the integral form of the transport equation; these collision probabilities increase accuracy and save computing time. The interaction between a few cells can also be treated by the multicell option of APOLLO. The diffusionmore » coefficient and the material buckling can be computed in the various B and P approximations with a linearly anisotropic scattering law, even in the thermal range of the spectrum. Eventually this coefficient is corrected for streaming by use of Benoist's theory. The self-shielding of the heavy isotopes is treated by a new and accurate technique which preserves the reaction rates of the fundamental fine structure flux. APOLLO can perform a depletion calculation for one cell, a group of cells or a complete reactor. The results of an APOLLO calculation are the space-and-energy-dependent flux, the material buckling or any reaction rate; these results can also be macroscopic cross sections used as input data for a 2D or 3D depletion and diffusion code in reactor geometry. 10 references. (auth)« less

Earth and Planetary Science Letters

NASA Technical Reports Server (NTRS)

Nishiizumi, K.; Klein, J.; Middleton, R.; Masarik, J.; Reedy, R. C.; Arnold, J. R.; Fink, D.

1997-01-01

Systematic measurements of the concentrations of cosmogen Ca-41 (half-life = 1.04 x 10(exp 5) yr) in the Apollo 15 long core 15001-15006 were performed by accelerator mass spectroscopy. Earlier measurements of cosmogenic Be-10, C-14, Al-26, Cl-36, and Mn-53 in the same core have provided confirmation and improvement of theoretical models for predicting production profiles of nuclides by cosmic ray induced spallation in the Moon and large meteorites. Unlike these nuclides, Ca-40 in the lunar surface is produced mainly by thermal neutron capture reactions on Ca-40. The maximum production of Ca-41, about 1 dpm/g Ca, was observed at a depth in the Moon of about 150 g/sq cm. For depths below about 300 g/sq cm, Ca-41 production falls off exponentially with an e-folding length of 175 g/sq cm. Neutron production in the Moon was modeled with the Los Alamos High Energy Transport Code System, and yields of nuclei produced by low-energy thermal and epithermal neutrons were calculated with the Monte Carlo N-Particle code. The new theoretical calculations using these codes are in good agreement with our measured Ca-41 concentrations as well as with Co-60 and direct neutron fluence measurements in the Moon.

Exclusive Reactions Involving Pions and Nucleons

NASA Technical Reports Server (NTRS)

Norbury, John W.; Blattnig, Steve R.; Tripathi, R. K.

2002-01-01

The HZETRN code requires inclusive cross sections as input. One of the methods used to calculate these cross sections requires knowledge of all exclusive processes contributing to the inclusive reaction. Conservation laws are used to determine all possible exclusive reactions involving strong interactions between pions and nucleons. Inclusive particle masses are subsequently determined and are needed in cross-section calculations for inclusive pion production.

Multiscale Simulations of ALD in Cross Flow Reactors

DOE PAGES

Yanguas-Gil, Angel; Libera, Joseph A.; Elam, Jeffrey W.

2014-08-13

In this study, we have developed a multiscale simulation code that allows us to study the impact of surface chemistry on the coating of large area substrates with high surface area/high aspect-ratio features. Our code, based on open-source libraries, takes advantage of the ALD surface chemistry to achieve an extremely efficient two-way coupling between reactor and feature length scales, and it can provide simulated quartz crystal microbalance and mass spectrometry data at any point of the reactor. By combining experimental surface characterization with simple analysis of growth profiles in a tubular cross flow reactor, we are able to extract amore » minimal set of reactions to effectively model the surface chemistry, including the presence of spurious CVD, to evaluate the impact of surface chemistry on the coating of large, high surface area substrates.« less

Covariance Matrix Evaluations for Independent Mass Fission Yields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Terranova, N., E-mail: nicholas.terranova@unibo.it; Serot, O.; Archier, P.

2015-01-15

Recent needs for more accurate fission product yields include covariance information to allow improved uncertainty estimations of the parameters used by design codes. The aim of this work is to investigate the possibility to generate more reliable and complete uncertainty information on independent mass fission yields. Mass yields covariances are estimated through a convolution between the multi-Gaussian empirical model based on Brosa's fission modes, which describe the pre-neutron mass yields, and the average prompt neutron multiplicity curve. The covariance generation task has been approached using the Bayesian generalized least squared method through the CONRAD code. Preliminary results on mass yieldsmore » variance-covariance matrix will be presented and discussed from physical grounds in the case of {sup 235}U(n{sub th}, f) and {sup 239}Pu(n{sub th}, f) reactions.« less

Analysis of a water moderated critical assembly with anisn-Vitamin C

DOE Office of Scientific and Technical Information (OSTI.GOV)

Green, L.

1979-03-01

A tightly packed water moderated /sup 233/UO/sub 2/--ThO/sub 2/ critical assembly was analyzed with the Vitamin C library and the 1-D S/s n/ code, ANISN (S/sub 8/,P/sub 3/). The purpose of the study was to provide validation of this calculational model as applied to water-cooled hybrid fusion blankets. The quantities compared were the core eigenvalue and various activation shapes. The calculated eigenvalue was 1.02 +- 0.01. The /sup 233/U fission and /sup 232/Th capture shapes were found to be in good agreement (+-5%) with experiment, except near water--metal boundaries where differences up to 24% were observed. No such error peakingmore » was observed in the /sup 232/Th fast fission shape. We conclude that the model provides good volume averaged reaction rates in water-cooled systems. However, care must be exercised near water boundaries where thermally dependent reaction rates are significantly underestimated.« less

Production mechanism of new neutron-rich heavy nuclei in the 136Xe +198Pt reaction

NASA Astrophysics Data System (ADS)

Li, Cheng; Wen, Peiwei; Li, Jingjing; Zhang, Gen; Li, Bing; Xu, Xinxin; Liu, Zhong; Zhu, Shaofei; Zhang, Feng-Shou

2018-01-01

The multinucleon transfer reaction of 136Xe +198Pt at Elab = 7.98 MeV/nucleon is investigated by using the improved quantum molecular dynamics model. The quasielastic, deep-inelastic, and quasifission collision mechanisms are studied via analyzing the angular distributions of fragments and the energy dissipation processes during the collisions. The measured isotope production cross sections of projectile-like fragments are reasonably well reproduced by the calculation of the ImQMD model together with the GEMINI code. The isotope production cross sections for the target-like fragments and double differential cross sections of 199Pt, 203Pt, and 208Pt are calculated. It is shown that about 50 new neutron-rich heavy nuclei can be produced via deep-inelastic collision mechanism, where the production cross sections are from 10-3 to 10-6 mb. The corresponding emission angle and the kinetic energy for these new neutron-rich nuclei locate at 40∘-60∘ and 100-200 MeV, respectively.

Simulation of neutron production using MCNPX+MCUNED.

PubMed

Erhard, M; Sauvan, P; Nolte, R

2014-10-01

In standard MCNPX, the production of neutrons by ions cannot be modelled efficiently. The MCUNED patch applied to MCNPX 2.7.0 allows to model the production of neutrons by light ions down to energies of a few kiloelectron volts. This is crucial for the simulation of neutron reference fields. The influence of target properties, such as the diffusion of reactive isotopes into the target backing or the effect of energy and angular straggling, can be studied efficiently. In this work, MCNPX/MCUNED calculations are compared with results obtained with the TARGET code for simulating neutron production. Furthermore, MCUNED incorporates more effective variance reduction techniques and a coincidence counting tally. This allows the simulation of a TCAP experiment being developed at PTB. In this experiment, 14.7-MeV neutrons will be produced by the reaction T(d,n)(4)He. The neutron fluence is determined by counting alpha particles, independently of the reaction cross section. © The Author 2013. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

A Role of the Reaction Kernel in Propagation and Stabilization of Edge Diffusion Flames of C1-C3 Hydrocarbons

NASA Technical Reports Server (NTRS)

Takahashi, Fumiaki; Katta, Viswanath R.

2003-01-01

Diffusion flame stabilization is of essential importance in both Earth-bound combustion systems and spacecraft fire safety. Local extinction, re-ignition, and propagation processes may occur as a result of interactions between the flame zone and vortices or fire-extinguishing agents. By using a computational fluid dynamics code with a detailed chemistry model for methane combustion, the authors have revealed the chemical kinetic structure of the stabilizing region of both jet and flat-plate diffusion flames, predicted the flame stability limit, and proposed diffusion flame attachment and detachment mechanisms in normal and microgravity. Because of the unique geometry of the edge of diffusion flames, radical back-diffusion against the oxygen-rich entrainment dramatically enhanced chain reactions, thus forming a peak reactivity spot, i.e., reaction kernel, responsible for flame holding. The new results have been obtained for the edge diffusion flame propagation and attached flame structure using various C1-C3 hydrocarbons.

PLATYPUS: A code for reaction dynamics of weakly-bound nuclei at near-barrier energies within a classical dynamical model

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 program is suited for a weakly-bound two-body projectile colliding with a stable target. The initial orientation of the segment joining the two breakup fragments is considered to be isotropic. Additional comments: Several source routines from Numerical Recipies, and the Mersenne Twister random number generator package are included to enable independent compilation. Running time: About 75 minutes for input provided, using a PC with 1.5 GHz processor.

First-principles Monte Carlo simulations of reaction equilibria in compressed vapors

DOE PAGES

Fetisov, Evgenii O.; Kuo, I-Feng William; Knight, Chris; ...

2016-06-13

Predictive modeling of reaction equilibria presents one of the grand challenges in the field of molecular simulation. Difficulties in the study of such systems arise from the need (i) to accurately model both strong, short-ranged interactions leading to the formation of chemical bonds and weak interactions arising from the environment, and (ii) to sample the range of time scales involving frequent molecular collisions, slow diffusion, and infrequent reactive events. Here we present a novel reactive first-principles Monte Carlo (RxFPMC) approach that allows for investigation of reaction equilibria without the need to prespecify a set of chemical reactions and their ideal-gasmore » equilibrium constants. We apply RxFPMC to investigate a nitrogen/oxygen mixture at T = 3000 K and p = 30 GPa, i.e., conditions that are present in atmospheric lightning strikes and explosions. The RxFPMC simulations show that the solvation environment leads to a significantly enhanced NO concentration that reaches a maximum when oxygen is present in slight excess. In addition, the RxFPMC simulations indicate the formation of NO 2 and N 2O in mole fractions approaching 1%, whereas N 3 and O 3 are not observed. Lastly, the equilibrium distributions obtained from the RxFPMC simulations agree well with those from a thermochemical computer code parametrized to experimental data.« less

First-principles Monte Carlo simulations of reaction equilibria in compressed vapors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fetisov, Evgenii O.; Kuo, I-Feng William; Knight, Chris

Predictive modeling of reaction equilibria presents one of the grand challenges in the field of molecular simulation. Difficulties in the study of such systems arise from the need (i) to accurately model both strong, short-ranged interactions leading to the formation of chemical bonds and weak interactions arising from the environment, and (ii) to sample the range of time scales involving frequent molecular collisions, slow diffusion, and infrequent reactive events. Here we present a novel reactive first-principles Monte Carlo (RxFPMC) approach that allows for investigation of reaction equilibria without the need to prespecify a set of chemical reactions and their ideal-gasmore » equilibrium constants. We apply RxFPMC to investigate a nitrogen/oxygen mixture at T = 3000 K and p = 30 GPa, i.e., conditions that are present in atmospheric lightning strikes and explosions. The RxFPMC simulations show that the solvation environment leads to a significantly enhanced NO concentration that reaches a maximum when oxygen is present in slight excess. In addition, the RxFPMC simulations indicate the formation of NO 2 and N 2O in mole fractions approaching 1%, whereas N 3 and O 3 are not observed. Lastly, the equilibrium distributions obtained from the RxFPMC simulations agree well with those from a thermochemical computer code parametrized to experimental data.« less

Detonation waves in pentaerythritol tetranitrate

NASA Astrophysics Data System (ADS)

Tarver, Craig M.; Breithaupt, R. Don; Kury, John W.

1997-06-01

Fabry-Perot laser interferometry was used to obtain nanosecond time resolved particle velocity histories of the free surfaces of tantalum discs accelerated by detonating pentaerythritol tetranitrate (PETN) charges and of the interfaces between PETN detonation products and lithium fluoride crystals. The experimental records were compared to particle velocity histories calculated using very finely zoned meshes of the exact dimensions with the DYNA2D hydrodynamic code. The duration of the PETN detonation reaction zone was demonstrated to be less than the 5 ns initial resolution of the Fabry-Perot technique, because the experimental records were accurately calculated using an instantaneous chemical reaction, the Chapman-Jouguet (C-J) model of detonation, and the reaction product Jones-Wilkins-Lee (JWL) equation of state for PETN detonation products previously determined by supracompression (overdriven detonation) studies. Some of the PETN charges were pressed to densities approaching the crystal density and exhibited the phenomenon of superdetonation. An ignition and growth Zeldovich-von Neumann-Doring (ZND) reactive flow model was developed to explain these experimental records and the results of previous PETN shock initiation experiments on single crystals of PETN. Good agreement was obtained for the induction time delays preceding chemical reaction, the run distances at which the initial shock waves were overtaken by the detonation waves in the compressed PETN, and the measured particle velocity histories produced by the overdriven detonation waves before they could relax to steady state C-J velocity and pressure.

OpenCMISS: a multi-physics & multi-scale computational infrastructure for the VPH/Physiome project.

PubMed

Bradley, Chris; Bowery, Andy; Britten, Randall; Budelmann, Vincent; Camara, Oscar; Christie, Richard; Cookson, Andrew; Frangi, Alejandro F; Gamage, Thiranja Babarenda; Heidlauf, Thomas; Krittian, Sebastian; Ladd, David; Little, Caton; Mithraratne, Kumar; Nash, Martyn; Nickerson, David; Nielsen, Poul; Nordbø, Oyvind; Omholt, Stig; Pashaei, Ali; Paterson, David; Rajagopal, Vijayaraghavan; Reeve, Adam; Röhrle, Oliver; Safaei, Soroush; Sebastián, Rafael; Steghöfer, Martin; Wu, Tim; Yu, Ting; Zhang, Heye; Hunter, Peter

2011-10-01

The VPH/Physiome Project is developing the model encoding standards CellML (cellml.org) and FieldML (fieldml.org) as well as web-accessible model repositories based on these standards (models.physiome.org). Freely available open source computational modelling software is also being developed to solve the partial differential equations described by the models and to visualise results. The OpenCMISS code (opencmiss.org), described here, has been developed by the authors over the last six years to replace the CMISS code that has supported a number of organ system Physiome projects. OpenCMISS is designed to encompass multiple sets of physical equations and to link subcellular and tissue-level biophysical processes into organ-level processes. In the Heart Physiome project, for example, the large deformation mechanics of the myocardial wall need to be coupled to both ventricular flow and embedded coronary flow, and the reaction-diffusion equations that govern the propagation of electrical waves through myocardial tissue need to be coupled with equations that describe the ion channel currents that flow through the cardiac cell membranes. In this paper we discuss the design principles and distributed memory architecture behind the OpenCMISS code. We also discuss the design of the interfaces that link the sets of physical equations across common boundaries (such as fluid-structure coupling), or between spatial fields over the same domain (such as coupled electromechanics), and the concepts behind CellML and FieldML that are embodied in the OpenCMISS data structures. We show how all of these provide a flexible infrastructure for combining models developed across the VPH/Physiome community. Copyright © 2011 Elsevier Ltd. All rights reserved.

Analysis of Xrage and Flag High Explosive Burn Models with PBX 9404 Cylinder Tests

NASA Astrophysics Data System (ADS)

Harrier, Danielle; Fessenden, Julianna; Ramsey, Scott

2016-11-01

High explosives are energetic materials that release their chemical energy in a short interval of time. They are able to generate extreme heat and pressure by a shock driven chemical decomposition reaction, which makes them valuable tools that must be understood. This study investigated the accuracy and performance of two Los Alamos National Laboratory hydrodynamic codes, which are used to determine the behavior of explosives within a variety of systems: xRAGE which utilizes an Eulerian mesh, and FLAG with utilizes a Lagrangian mesh. Various programmed and reactive burn models within both codes were tested, using a copper cylinder expansion test. The test was based off of a recent experimental setup which contained the plastic bonded explosive PBX 9404. Detonation velocity versus time curves for this explosive were obtained from the experimental velocity data collected using Photon Doppler Velocimetry (PDV). The modeled results from each of the burn models tested were then compared to one another and to the experimental results using the Jones-Wilkins-Lee (JWL) equation of state parameters that were determined and adjusted from the experimental tests. This study is important to validate the accuracy of our high explosive burn models and the calibrated EOS parameters, which are important for many research topics in physical sciences.

An Atmospheric General Circulation Model with Chemistry for the CRAY T3E: Design, Performance Optimization and Coupling to an Ocean Model

NASA Technical Reports Server (NTRS)

Farrara, John D.; Drummond, Leroy A.; Mechoso, Carlos R.; Spahr, Joseph A.

1998-01-01

The design, implementation and performance optimization on the CRAY T3E of an atmospheric general circulation model (AGCM) which includes the transport of, and chemical reactions among, an arbitrary number of constituents is reviewed. The parallel implementation is based on a two-dimensional (longitude and latitude) data domain decomposition. Initial optimization efforts centered on minimizing the impact of substantial static and weakly-dynamic load imbalances among processors through load redistribution schemes. Recent optimization efforts have centered on single-node optimization. Strategies employed include loop unrolling, both manually and through the compiler, the use of an optimized assembler-code library for special function calls, and restructuring of parts of the code to improve data locality. Data exchanges and synchronizations involved in coupling different data-distributed models can account for a significant fraction of the running time. Therefore, the required scattering and gathering of data must be optimized. In systems such as the T3E, there is much more aggregate bandwidth in the total system than in any particular processor. This suggests a distributed design. The design and implementation of a such distributed 'Data Broker' as a means to efficiently couple the components of our climate system model is described.

Modelling of the physico-chemical behaviour of clay minerals with a thermo-kinetic model taking into account particles morphology in compacted material.

NASA Astrophysics Data System (ADS)

Sali, D.; Fritz, B.; Clément, C.; Michau, N.

2003-04-01

Modelling of fluid-mineral interactions is largely used in Earth Sciences studies to better understand the involved physicochemical processes and their long-term effect on the materials behaviour. Numerical models simplify the processes but try to preserve their main characteristics. Therefore the modelling results strongly depend on the data quality describing initial physicochemical conditions for rock materials, fluids and gases, and on the realistic way of processes representations. The current geo-chemical models do not well take into account rock porosity and permeability and the particle morphology of clay minerals. In compacted materials like those considered as barriers in waste repositories, low permeability rocks like mudstones or compacted powders will be used : they contain mainly fine particles and the geochemical models used for predicting their interactions with fluids tend to misjudge their surface areas, which are fundamental parameters in kinetic modelling. The purpose of this study was to improve how to take into account the particles morphology in the thermo-kinetic code KINDIS and the reactive transport code KIRMAT. A new function was integrated in these codes, considering the reaction surface area as a volume depending parameter and the calculated evolution of the mass balance in the system was coupled with the evolution of reactive surface areas. We made application exercises for numerical validation of these new versions of the codes and the results were compared with those of the pre-existing thermo-kinetic code KINDIS. Several points are highlighted. Taking into account reactive surface area evolution during simulation modifies the predicted mass transfers related to fluid-minerals interactions. Different secondary mineral phases are also observed during modelling. The evolution of the reactive surface parameter helps to solve the competition effects between different phases present in the system which are all able to fix the chemical elements mobilised by the water-minerals interaction processes. To validate our model we simulated the compacted bentonite (MX80) studied for engineered barriers for radioactive waste confinement and mainly composed of Na-Ca-montmorillonite. The study of particles morphology and reactive surfaces evolutions reveals that aqueous ions have a complex behaviour, especially when competitions between various mineral phases occur. In that case, our model predicts a preferential precipitation of finest particles, favouring smectites instead of zeolites. This work is a part of a PhD Thesis supported by Andra, the French Radioactive Waste Management Agency.

Propellant Chemistry for CFD Applications

NASA Technical Reports Server (NTRS)

Farmer, R. C.; Anderson, P. G.; Cheng, Gary C.

1996-01-01

Current concepts for reusable launch vehicle design have created renewed interest in the use of RP-1 fuels for high pressure and tri-propellant propulsion systems. Such designs require the use of an analytical technology that accurately accounts for the effects of real fluid properties, combustion of large hydrocarbon fuel modules, and the possibility of soot formation. These effects are inadequately treated in current computational fluid dynamic (CFD) codes used for propulsion system analyses. The objective of this investigation is to provide an accurate analytical description of hydrocarbon combustion thermodynamics and kinetics that is sufficiently computationally efficient to be a practical design tool when used with CFD codes such as the FDNS code. A rigorous description of real fluid properties for RP-1 and its combustion products will be derived from the literature and from experiments conducted in this investigation. Upon the establishment of such a description, the fluid description will be simplified by using the minimum of empiricism necessary to maintain accurate combustion analyses and including such empirical models into an appropriate CFD code. An additional benefit of this approach is that the real fluid properties analysis simplifies the introduction of the effects of droplet sprays into the combustion model. Typical species compositions of RP-1 have been identified, surrogate fuels have been established for analyses, and combustion and sooting reaction kinetics models have been developed. Methods for predicting the necessary real fluid properties have been developed and essential experiments have been designed. Verification studies are in progress, and preliminary results from these studies will be presented. The approach has been determined to be feasible, and upon its completion the required methodology for accurate performance and heat transfer CFD analyses for high pressure, tri-propellant propulsion systems will be available.

Run-length encoding graphic rules, biochemically editable designs and steganographical numeric data embedment for DNA-based cryptographical coding system.

PubMed

Kawano, Tomonori

2013-03-01

There have been a wide variety of approaches for handling the pieces of DNA as the "unplugged" tools for digital information storage and processing, including a series of studies applied to the security-related area, such as DNA-based digital barcodes, water marks and cryptography. In the present article, novel designs of artificial genes as the media for storing the digitally compressed data for images are proposed for bio-computing purpose while natural genes principally encode for proteins. Furthermore, the proposed system allows cryptographical application of DNA through biochemically editable designs with capacity for steganographical numeric data embedment. As a model case of image-coding DNA technique application, numerically and biochemically combined protocols are employed for ciphering the given "passwords" and/or secret numbers using DNA sequences. The "passwords" of interest were decomposed into single letters and translated into the font image coded on the separate DNA chains with both the coding regions in which the images are encoded based on the novel run-length encoding rule, and the non-coding regions designed for biochemical editing and the remodeling processes revealing the hidden orientation of letters composing the original "passwords." The latter processes require the molecular biological tools for digestion and ligation of the fragmented DNA molecules targeting at the polymerase chain reaction-engineered termini of the chains. Lastly, additional protocols for steganographical overwriting of the numeric data of interests over the image-coding DNA are also discussed.

The Application of SERS (Surface Enhanced Raman Scattering) to Study Surface Oxidation Reactions of Phosphonates.

DTIC Science & Technology

1988-02-15

Center Attn: Dr. Ron Atkins Code 50C Chemistry Division Crane, Indiana 47522-5050 China Lake, California 93555 Scientific Advisor INaval Civil...Superintendent Marine Sciences Division Chemistry Division, Code 6100 San Diego, California 91232 Naval Research Laboratory Washington, D.C. 20375-5000 ,! .1

Computational reacting gas dynamics

NASA Technical Reports Server (NTRS)

Lam, S. H.

1993-01-01

In the study of high speed flows at high altitudes, such as that encountered by re-entry spacecrafts, the interaction of chemical reactions and other non-equilibrium processes in the flow field with the gas dynamics is crucial. Generally speaking, problems of this level of complexity must resort to numerical methods for solutions, using sophisticated computational fluid dynamics (CFD) codes. The difficulties introduced by reacting gas dynamics can be classified into three distinct headings: (1) the usually inadequate knowledge of the reaction rate coefficients in the non-equilibrium reaction system; (2) the vastly larger number of unknowns involved in the computation and the expected stiffness of the equations; and (3) the interpretation of the detailed reacting CFD numerical results. The research performed accepts the premise that reacting flows of practical interest in the future will in general be too complex or 'untractable' for traditional analytical developments. The power of modern computers must be exploited. However, instead of focusing solely on the construction of numerical solutions of full-model equations, attention is also directed to the 'derivation' of the simplified model from the given full-model. In other words, the present research aims to utilize computations to do tasks which have traditionally been done by skilled theoreticians: to reduce an originally complex full-model system into an approximate but otherwise equivalent simplified model system. The tacit assumption is that once the appropriate simplified model is derived, the interpretation of the detailed numerical reacting CFD numerical results will become much easier. The approach of the research is called computational singular perturbation (CSP).

Incorporation of coupled nonequilibrium chemistry into a two-dimensional nozzle code (SEAGULL)

NASA Technical Reports Server (NTRS)

Ratliff, A. W.

1979-01-01

A two-dimensional multiple shock nozzle code (SEAGULL) was extended to include the effects of finite rate chemistry. The basic code that treats multiple shocks and contact surfaces was fully coupled with a generalized finite rate chemistry and vibrational energy exchange package. The modified code retains all of the original SEAGULL features plus the capability to treat chemical and vibrational nonequilibrium reactions. Any chemical and/or vibrational energy exchange mechanism can be handled as long as thermodynamic data and rate constants are available for all participating species.

Introduction to the internal fluid mechanics research session

NASA Technical Reports Server (NTRS)

Miller, Brent A.; Povinelli, Louis A.

1990-01-01

Internal fluid mechanics research at LeRC is directed toward an improved understanding of the important flow physics affecting aerospace propulsion systems, and applying this improved understanding to formulate accurate predictive codes. To this end, research is conducted involving detailed experimentation and analysis. The following three papers summarize ongoing work and indicate future emphasis in three major research thrusts: inlets, ducts, and nozzles; turbomachinery; and chemical reacting flows. The underlying goal of the research in each of these areas is to bring internal computational fluid mechanic to a state of practical application for aerospace propulsion systems. Achievement of this goal requires that carefully planned and executed experiments be conducted in order to develop and validate useful codes. It is critical that numerical code development work and experimental work be closely coupled. The insights gained are represented by mathematical models that form the basis for code development. The resultant codes are then tested by comparing them with appropriate experiments in order to ensure their validity and determine their applicable range. The ultimate user community must be a part of this process to assure relevancy of the work and to hasten its practical application. Propulsion systems are characterized by highly complex and dynamic internal flows. Many complex, 3-D flow phenomena may be present, including unsteadiness, shocks, and chemical reactions. By focusing on specific portions of a propulsion system, it is often possible to identify the dominant phenomena that must be understood and modeled for obtaining accurate predictive capability. The three major research thrusts serve as a focus leading to greater understanding of the relevant physics and to an improvement in analytic tools. This in turn will hasten continued advancements in propulsion system performance and capability.

An interactive code (NETPATH) for modeling NET geochemical reactions along a flow PATH, version 2.0

USGS Publications Warehouse

Plummer, 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 use of trade, brand or product names in this report is for identification purposes only and does not constitute endorsement by the U.S. Geological Survey.

A toolbox model of evolution of metabolic pathways on networks of arbitrary topology.

PubMed

Pang, Tin Yau; Maslov, Sergei

2011-05-01

In prokaryotic genomes the number of transcriptional regulators is known to be proportional to the square of the total number of protein-coding genes. A toolbox model of evolution was recently proposed to explain this empirical scaling for metabolic enzymes and their regulators. According to its rules, the metabolic network of an organism evolves by horizontal transfer of pathways from other species. These pathways are part of a larger "universal" network formed by the union of all species-specific networks. It remained to be understood, however, how the topological properties of this universal network influence the scaling law of functional content of genomes in the toolbox model. Here we answer this question by first analyzing the scaling properties of the toolbox model on arbitrary tree-like universal networks. We prove that critical branching topology, in which the average number of upstream neighbors of a node is equal to one, is both necessary and sufficient for quadratic scaling. We further generalize the rules of the model to incorporate reactions with multiple substrates/products as well as branched and cyclic metabolic pathways. To achieve its metabolic tasks, the new model employs evolutionary optimized pathways with minimal number of reactions. Numerical simulations of this realistic model on the universal network of all reactions in the KEGG database produced approximately quadratic scaling between the number of regulated pathways and the size of the metabolic network. To quantify the geometrical structure of individual pathways, we investigated the relationship between their number of reactions, byproducts, intermediate, and feedback metabolites. Our results validate and explain the ubiquitous appearance of the quadratic scaling for a broad spectrum of topologies of underlying universal metabolic networks. They also demonstrate why, in spite of "small-world" topology, real-life metabolic networks are characterized by a broad distribution of pathway lengths and sizes of metabolic regulons in regulatory networks.

Static Chemistry in Disks or Clouds

NASA Astrophysics Data System (ADS)

Semenov, D.; Wiebe, D.

2006-11-01

This FORTRAN77 code can be used to model static, time-dependent chemistry in ISM and circumstellar disks. Current version is based on the OSU'06 gas-grain astrochemical network with all updates to the reaction rates, and includes surface chemistry from Hasegawa & Herbst (1993) and Hasegawa, Herbst, and Leung (1992). Surface chemistry can be modeled either with the standard rate equation approach or modified rate equation approach (useful in disks). Gas-grain interactions include sticking of neutral molecules to grains, dissociative recombination of ions on grains as well as thermal, UV, X-ray, and CRP-induced desorption of frozen species. An advanced X-ray chemistry and 3 grain sizes with power-law size distribution are also included. An deuterium extension to this chemical model is available.

Activation cross-sections of proton induced reactions on natHf in the 38-65 MeV energy range: Production of 172Lu and of 169Yb

NASA Astrophysics Data System (ADS)

Tárkányi, F.; Hermanne, A.; Ditrói, F.; Takács, S.; Ignatyuk, A. V.

2018-07-01

In the frame of a systematical study of light ion induced nuclear reactions on hafnium, activation cross sections for proton induced reactions were investigated. Excitation functions were measured in the 38-65 MeV energy range for the natHf(p,xn)180g,177,176,175,173Ta, natHf(p,x)180m,179m,175,173,172,171Hf, 177g,173,172,171,170,169Lu and natHf(p,x)169Yb reactions by using the activation method, combining stacked foil irradiation and off line gamma ray spectroscopy. The experimental results are compared with earlier results in the overlapping energy range, and with the theoretical predictions of the ALICE IPPE and EMPIRE theoretical codes and of the TALYS code reported in the TENDL-2015 and TENDL-2017 libraries. The production routes of 172Lu (and its parent 172Hf) and of 169Yb are reviewed.

Open-source Framework for Storing and Manipulation of Plasma Chemical Reaction Data

NASA Astrophysics Data System (ADS)

Jenkins, T. G.; Averkin, S. N.; Cary, J. R.; Kruger, S. E.

2017-10-01

We present a new open-source framework for storage and manipulation of plasma chemical reaction data that has emerged from our in-house project MUNCHKIN. This framework consists of python scripts and C + + programs. It stores data in an SQL data base for fast retrieval and manipulation. For example, it is possible to fit cross-section data into most widely used analytical expressions, calculate reaction rates for Maxwellian distribution functions of colliding particles, and fit them into different analytical expressions. Another important feature of this framework is the ability to calculate transport properties based on the cross-section data and supplied distribution functions. In addition, this framework allows the export of chemical reaction descriptions in LaTeX format for ease of inclusion in scientific papers. With the help of this framework it is possible to generate corresponding VSim (Particle-In-Cell simulation code) and USim (unstructured multi-fluid code) input blocks with appropriate cross-sections.

Antiproton Production by CR on Air Nuclei

NASA Technical Reports Server (NTRS)

Maskalenko, I. V.; Mashnik, S. G.

2003-01-01

Recent measurements of the cosmic ray (CR) antiproton flux have been shown to challenge existing CR propagation models. In particular, the conventional reacceleration model designed to match secondary/primary nuclei ratios produces too few antiprotons. Recently there appear some indications that the atmospheric contribution to antiproton production is considerably underestimated, which implies that antiproton CR flux might be lower. This may be the primary reason of the discrepancy discovered in CR propagation. We use the Los Alamos version of the Quark-Gluon String Model code LAQGSM together with available data on antiproton production on nuclei to analyse the accuracy of existing parameterizations of antiproton production cross section. The LAQGSM model has been shown to reproduce well nuclear reactions and hadronic data in the range 0.01-800 GeV/nucleon.

RF models for plasma-surface interactions

NASA Astrophysics Data System (ADS)

Jenkins, Thomas; Smithe, David; Lin, Ming-Chieh; Kruger, Scott; Stoltz, Peter

2013-09-01

Computational models for DC and oscillatory (RF-driven) sheath potentials, arising at metal or dielectric-coated surfaces in contact with plasma, are developed within the VSim code and applied in parameter regimes characteristic of fusion plasma experiments and plasma processing scenarios. Results from initial studies quantifying the effects of various dielectric wall coating materials and thicknesses on these sheath potentials, as well as on the ensuing flux of plasma particles to the wall, are presented. As well, the developed models are used to model plasma-facing ICRF antenna structures in the ITER device; we present initial assessments of the efficacy of dielectric-coated antenna surfaces in reducing sputtering-induced high-Z impurity contamination of the fusion reaction. Funded by U.S. DoE via a Phase I SBIR grant, award DE-SC0009501.

A Simple and Accurate Method To Calculate Free Energy Profiles and Reaction Rates from Restrained Molecular Simulations of Diffusive Processes.

PubMed

Ovchinnikov, Victor; Nam, Kwangho; Karplus, Martin

2016-08-25

A method is developed to obtain simultaneously free energy profiles and diffusion constants from restrained molecular simulations in diffusive systems. The method is based on low-order expansions of the free energy and diffusivity as functions of the reaction coordinate. These expansions lead to simple analytical relationships between simulation statistics and model parameters. The method is tested on 1D and 2D model systems; its accuracy is found to be comparable to or better than that of the existing alternatives, which are briefly discussed. An important aspect of the method is that the free energy is constructed by integrating its derivatives, which can be computed without need for overlapping sampling windows. The implementation of the method in any molecular simulation program that supports external umbrella potentials (e.g., CHARMM) requires modification of only a few lines of code. As a demonstration of its applicability to realistic biomolecular systems, the method is applied to model the α-helix ↔ β-sheet transition in a 16-residue peptide in implicit solvent, with the reaction coordinate provided by the string method. Possible modifications of the method are briefly discussed; they include generalization to multidimensional reaction coordinates [in the spirit of the model of Ermak and McCammon (Ermak, D. L.; McCammon, J. A. J. Chem. Phys. 1978, 69, 1352-1360)], a higher-order expansion of the free energy surface, applicability in nonequilibrium systems, and a simple test for Markovianity. In view of the small overhead of the method relative to standard umbrella sampling, we suggest its routine application in the cases where umbrella potential simulations are appropriate.

Development of Efficient Real-Fluid Model in Simulating Liquid Rocket Injector Flows

NASA Technical Reports Server (NTRS)

Cheng, Gary; Farmer, Richard

2003-01-01

The characteristics of propellant mixing near the injector have a profound effect on the liquid rocket engine performance. However, the flow features near the injector of liquid rocket engines are extremely complicated, for example supercritical-pressure spray, turbulent mixing, and chemical reactions are present. Previously, a homogeneous spray approach with a real-fluid property model was developed to account for the compressibility and evaporation effects such that thermodynamics properties of a mixture at a wide range of pressures and temperatures can be properly calculated, including liquid-phase, gas- phase, two-phase, and dense fluid regions. The developed homogeneous spray model demonstrated a good success in simulating uni- element shear coaxial injector spray combustion flows. However, the real-fluid model suffered a computational deficiency when applied to a pressure-based computational fluid dynamics (CFD) code. The deficiency is caused by the pressure and enthalpy being the independent variables in the solution procedure of a pressure-based code, whereas the real-fluid model utilizes density and temperature as independent variables. The objective of the present research work is to improve the computational efficiency of the real-fluid property model in computing thermal properties. The proposed approach is called an efficient real-fluid model, and the improvement of computational efficiency is achieved by using a combination of a liquid species and a gaseous species to represent a real-fluid species.

In Depth Analysis of AVCOAT TPS Response to a Reentry Flow

DOE Office of Scientific and Technical Information (OSTI.GOV)

Titov, E. V.; Kumar, Rakesh; Levin, D. A.

2011-05-20

Modeling of the high altitude portion of reentry vehicle trajectories with DSMC or statistical BGK solvers requires accurate evaluation of the boundary conditions at the ablating TPS surface. Presented in this article is a model which takes into account the complex ablation physics including the production of pyrolysis gases, and chemistry at the TPS surface. Since the ablation process is time dependent the modeling of the material response to the high energy reentry flow starts with the solution of the rarefied flow over the vehicle and then loosely couples with the material response. The objective of the present work ismore » to carry out conjugate thermal analysis by weakly coupling a flow solver to a material thermal response model. The latter model solves the one dimensional heat conduction equation accounting for the pyrolysis process that takes place in the reaction zone of an ablative thermal protection system (TPS) material. An estimate of the temperature range within which the pyrolysis reaction (decomposition and volatilization) takes place is obtained from Ref. [1]. The pyrolysis reaction results in the formation of char and the release of gases through the porous charred material. These gases remove additional amount of heat as they pass through the material, thus cooling the material (the process known as transpiration cooling). In the present work, we incorporate the transpiration cooling model in the material thermal response code in addition to the pyrolysis model. The flow in the boundary layer and in the vicinity of the TPS material is in the transitional flow regime. Therefore, we use a previously validated statistical BGK method to model the flow physics in the vicinity of the micro-cracks, since the BGK method allows simulations of flow at pressures higher than can be computed using DSMC.« less

A Report on the Achievements of Subgroup 19 on Activation Cross Sections of the WPEC, OECD-NEA

NASA Astrophysics Data System (ADS)

Plompen, A. J. M.; Smith, D. L.; Semkova, V. M.

2005-05-01

Subgroup 19 on Activation Cross Sections of the Working Party on Evaluation Cooperation of the OECD-NEA has recently concluded its activities. The goal of the subgroup was to generate a large set of new measured activation cross sections relevant to nuclear applications and make these data available to the nuclear science community. In addition, modeling efforts and sensitivity studies were undertaken to evaluate the use of measured data and model calculations for the prediction of unknown cross sections. The latter addresses the potential of model calculations to satisfy issues on the High Priority Request List when no measured data are available. In the course of the activities of the subgroup over ninety reaction channels were studied experimentally. All except the most recent of these data have been compiled into EXFOR format by members of the subgroup and submitted to OECD- NEA. As a result most of these data can now be retrieved online from the data centers. A systematic comparison was made with the new evaluated data files JEF3.0/EAF2003, JENDL3.3, and ENDF/B-VI.8 and with the current status of the global parameter systematics of the model code TALYS-0.57. In addition, a considerable number of locally optimized parameter sets were developed. Both the global and local approaches emphasize the use of consistent physics modelling for all important reaction channels and nuclides involved in the decay. Comparison of the two approaches allows assessment of the effort required when model estimates to a certain accuracy must be made. Parameter sensitivity studies were undertaken to further assess the accuracy requirements on model parameters if target uncertainties for the cross sections have been specified. The value of this approach has demonstrated itself and indicates the need for model codes that fit all available experimental data in order to connect the data covariance with the covariance of the model predictions. The work of the subgroup was a joint effort between IRMM, ANL, FZ-Jülich, INRNE Sofia, NIPNE Bucharest, IEP and Atomki Debrecen, JAERI, and Tohoku University. A comprehensive review of the subgroup activities will be presented.

TReacLab: An object-oriented implementation of non-intrusive splitting methods to couple independent transport and geochemical software

NASA Astrophysics Data System (ADS)

Jara, Daniel; de Dreuzy, Jean-Raynald; Cochepin, Benoit

2017-12-01

Reactive transport modeling contributes to understand geophysical and geochemical processes in subsurface environments. Operator splitting methods have been proposed as non-intrusive coupling techniques that optimize the use of existing chemistry and transport codes. In this spirit, we propose a coupler relying on external geochemical and transport codes with appropriate operator segmentation that enables possible developments of additional splitting methods. We provide an object-oriented implementation in TReacLab developed in the MATLAB environment in a free open source frame with an accessible repository. TReacLab contains classical coupling methods, template interfaces and calling functions for two classical transport and reactive software (PHREEQC and COMSOL). It is tested on four classical benchmarks with homogeneous and heterogeneous reactions at equilibrium or kinetically-controlled. We show that full decoupling to the implementation level has a cost in terms of accuracy compared to more integrated and optimized codes. Use of non-intrusive implementations like TReacLab are still justified for coupling independent transport and chemical software at a minimal development effort but should be systematically and carefully assessed.

Verification test of the SURF and SURFplus models in xRage

DOE Office of Scientific and Technical Information (OSTI.GOV)

Menikoff, Ralph

2016-05-18

As a verification test of the SURF and SURFplus models in the xRage code we use a propagating underdriven detonation wave in 1-D. This is about the only test cases for which an accurate solution can be determined based on the theoretical structure of the solution. The solution consists of a steady ZND reaction zone profile joined with a scale invariant rarefaction or Taylor wave and followed by a constant state. The end of the reaction profile and the head of the rarefaction coincide with the sonic CJ state of the detonation wave. The constant state is required to matchmore » a rigid wall boundary condition. For a test case, we use PBX 9502 with the same EOS and burn rate as previously used to test the shock detector algorithm utilized by the SURF model. The detonation wave is propagated for 10 μs (slightly under 80mm). As expected, the pointwise errors are largest in the neighborhood of discontinuities; pressure discontinuity at the lead shock front and pressure derivative discontinuities at the head and tail of the rarefaction. As a quantitative measure of the overall accuracy, the L2 norm of the difference of the numerical pressure and the exact solution is used. Results are presented for simulations using both a uniform grid and an adaptive grid that refines the reaction zone.« less

Tools for Management of Chlorinated Solvent - Contaminated Sites

DTIC Science & Technology

2009-12-03

Equations coded into  RT3D reaction module   Spreadsheet as series of  CSTRs ● Model assumes No NAPL present   ( , , , )ij i I S i j i M MD v M F C...ER‐0623 ● Mechanics  MnO4 transport and consumption  Based on series of  CSTRs  NOD kinetics  identical to RT3D  Includes cost estimating tool to

Simulated single molecule microscopy with SMeagol.

PubMed

Lindén, Martin; Ćurić, Vladimir; Boucharin, Alexis; Fange, David; Elf, Johan

2016-08-01

SMeagol is a software tool to simulate highly realistic microscopy data based on spatial systems biology models, in order to facilitate development, validation and optimization of advanced analysis methods for live cell single molecule microscopy data. SMeagol runs on Matlab R2014 and later, and uses compiled binaries in C for reaction-diffusion simulations. Documentation, source code and binaries for Mac OS, Windows and Ubuntu Linux can be downloaded from http://smeagol.sourceforge.net johan.elf@icm.uu.se Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press.

SPS market analysis

NASA Astrophysics Data System (ADS)

Goff, H. C.

1980-05-01

A market analysis task included personal interviews by GE personnel and supplemental mail surveys to acquire statistical data and to identify and measure attitudes, reactions and intentions of prospective small solar thermal power systems (SPS) users. Over 500 firms were contacted, including three ownership classes of electric utilities, industrial firms in the top SIC codes for energy consumption, and design engineering firms. A market demand model was developed which utilizes the data base developed by personal interviews and surveys, and projected energy price and consumption data to perform sensitivity analyses and estimate potential markets for SPS.

(d ,n ) proton-transfer reactions on 9Be, 11B, 13C, N,1514, and 19F and spectroscopic factors at Ed=16 MeV

NASA Astrophysics Data System (ADS)

Febbraro, M.; Becchetti, F. D.; Torres-Isea, R. O.; Riggins, J.; Lawrence, C. C.; Kolata, J. J.; Howard, A. M.

2017-08-01

The (d ,n ) reaction has been studied with targets of 9Be, 11B, 13C, N,1514, and 19F at Ed=16 MeV using a deuterated liquid-scintillator array. Advanced spectral unfolding techniques with accurately measured scintillator response functions were employed to extract neutron energy spectra without the need for long-path neutron time-of-flight. An analysis of the proton-transfer data at forward angles to the ground states of the final nuclei, using finite-range distorted-wave Born approximation analysis with common bound-state, global, and local optical-model parameter sets, yields a set of self-consistent spectroscopic factors. These are compared with the results of several previous time-of-flight measurements, most done many years ago for individual nuclei at lower energy and often analyzed using zero-range transfer codes. In contrast to some of the earlier published data, our data generally compare well with simple shell-model predictions, with little evidence for uniform quenching (reduction from shell-model values) that has previously been reported from analysis of nucleon knock-out reactions. Data for low-lying excited states in 14N from 13C(d ,n ) also is analyzed and spectroscopic information relevant to nuclear astrophysics obtained. A preliminary study of the radioactive ion beam induced reaction 7Be(d ,n ) , E (7Be)=30 MeV was carried out and indicates further improvements are needed for such measurements, which require detection of neutrons with En<2 MeV .

Determination of the Secondary Neutron Flux at the Massive Natural Uranium Spallation Target

NASA Astrophysics Data System (ADS)

Zeman, M.; Adam, J.; Baldin, A. A.; Furman, W. I.; Gustov, S. A.; Katovsky, K.; Khushvaktov, J.; Mar`in, I. I.; Novotny, F.; Solnyshkin, A. A.; Tichy, P.; Tsoupko-Sitnikov, V. M.; Tyutyunnikov, S. I.; Vespalec, R.; Vrzalova, J.; Wagner, V.; Zavorka, L.

The flux of secondary neutrons generated in collisions of the 660 MeV proton beam with the massive natural uranium spallation target was investigated using a set of monoisotopic threshold activation detectors. Sandwiches made of thin high-purity Al, Co, Au, and Bi metal foils were installed in different positions across the whole spallation target. The gamma-ray activity of products of (n,xn) and other studied reactions was measured offline with germanium semiconductor detectors. Reaction yields of radionuclides with half-life exceeding 100 min and with effective neutron energy thresholds between 3.6 MeV and 186 MeV provided us with information about the spectrum of spallation neutrons in this energy region and beyond. The experimental neutron flux was determined using the measured reaction yields and cross-sections calculated with the TALYS 1.8 nuclear reaction program and INCL4-ABLA event generator of MCNP6. Neutron spectra in the region of activation sandwiches were also modeled with the radiation transport code MCNPX 2.7. Neutron flux based on excitation functions from TALYS provides a reasonable description of the neutron spectrum inside the spallation target and is in good agreement with Monte-Carlo predictions. The experimental flux that uses INCL4 cross-sections rather underestimates the modeled spectrum in the whole region of interest, but the agreement within few standard deviations was reached as well. The paper summarizes basic principles of the method for determining the spectrum of high-energy neutrons without employing the spectral adjustment routines and points out to the need for model improvements and precise cross-section measurements.