Hybrid Parallelization of Adaptive MHD-Kinetic Module in Multi-Scale Fluid-Kinetic Simulation Suite

DOE PAGES

Borovikov, Sergey; Heerikhuisen, Jacob; Pogorelov, Nikolai

2013-04-01

The Multi-Scale Fluid-Kinetic Simulation Suite has a computational tool set for solving partially ionized flows. In this paper we focus on recent developments of the kinetic module which solves the Boltzmann equation using the Monte-Carlo method. The module has been recently redesigned to utilize intra-node hybrid parallelization. We describe in detail the redesign process, implementation issues, and modifications made to the code. Finally, we conduct a performance analysis.

GPU-accelerated atmospheric chemical kinetics in the ECHAM/MESSy (EMAC) Earth system model (version 2.52)

NASA Astrophysics Data System (ADS)

Alvanos, Michail; Christoudias, Theodoros

2017-10-01

This paper presents an application of GPU accelerators in Earth system modeling. We focus on atmospheric chemical kinetics, one of the most computationally intensive tasks in climate-chemistry model simulations. We developed a software package that automatically generates CUDA kernels to numerically integrate atmospheric chemical kinetics in the global climate model ECHAM/MESSy Atmospheric Chemistry (EMAC), used to study climate change and air quality scenarios. A source-to-source compiler outputs a CUDA-compatible kernel by parsing the FORTRAN code generated by the Kinetic PreProcessor (KPP) general analysis tool. All Rosenbrock methods that are available in the KPP numerical library are supported.Performance evaluation, using Fermi and Pascal CUDA-enabled GPU accelerators, shows achieved speed-ups of 4. 5 × and 20. 4 × , respectively, of the kernel execution time. A node-to-node real-world production performance comparison shows a 1. 75 × speed-up over the non-accelerated application using the KPP three-stage Rosenbrock solver. We provide a detailed description of the code optimizations used to improve the performance including memory optimizations, control code simplification, and reduction of idle time. The accuracy and correctness of the accelerated implementation are evaluated by comparing to the CPU-only code of the application. The median relative difference is found to be less than 0.000000001 % when comparing the output of the accelerated kernel the CPU-only code.The approach followed, including the computational workload division, and the developed GPU solver code can potentially be used as the basis for hardware acceleration of numerous geoscientific models that rely on KPP for atmospheric chemical kinetics applications.

Coding gestural behavior with the NEUROGES--ELAN system.

PubMed

Lausberg, Hedda; Sloetjes, Han

2009-08-01

We present a coding system combined with an annotation tool for the analysis of gestural behavior. The NEUROGES coding system consists of three modules that progress from gesture kinetics to gesture function. Grounded on empirical neuropsychological and psychological studies, the theoretical assumption behind NEUROGES is that its main kinetic and functional movement categories are differentially associated with specific cognitive, emotional, and interactive functions. ELAN is a free, multimodal annotation tool for digital audio and video media. It supports multileveled transcription and complies with such standards as XML and Unicode. ELAN allows gesture categories to be stored with associated vocabularies that are reusable by means of template files. The combination of the NEUROGES coding system and the annotation tool ELAN creates an effective tool for empirical research on gestural behavior.

Kinetic: A system code for analyzing nuclear thermal propulsion rocket engine transients

NASA Astrophysics Data System (ADS)

Schmidt, Eldon; Lazareth, Otto; Ludewig, Hans

The topics are presented in viewgraph form and include the following: outline of kinetic code; a kinetic information flow diagram; kinetic neutronic equations; turbopump/nozzle algorithm; kinetic heat transfer equations per node; and test problem diagram.

Biodegradation of paint stripper solvents in a modified gas lift loop bioreactor.

PubMed

Vanderberg-Twary, L; Steenhoudt, K; Travis, B J; Hanners, J L; Foreman, T M; Brainard, J R

1997-07-05

Paint stripping wastes generated during the decontamination and decommissioning of former nuclear facilities contain paint stripping organics (dichloromethane, 2-propanol, and methanol) and bulk materials containing paint pigments. It is desirable to degrade the organic residues as part of an integrated chemical-biological treatment system. We have developed a modified gas lift loop bioreactor employing a defined consortium of Rhodococcus rhodochrous strain OFS and Hyphomicrobium sp. DM-2 that degrades paint stripper organics. Mass transfer coefficients and kinetic constants for biodegradation in the system were determined. It was found that transfer of organic substrates from surrogate waste into the air and further into the liquid medium in the bioreactor were rapid processes, occurring within minutes. Monod kinetics was employed to model the biodegradation of paint stripping organics. Analysis of the bioreactor process was accomplished with BIOLAB, a mathematical code that simulates coupled mass transfer and biodegradation processes. This code was used to fit experimental data to Monod kinetics and to determine kinetic parameters. The BIOLAB code was also employed to compare activities in the bioreactor of individual microbial cultures to the activities of combined cultures in the bioreactor. This code is of benefit for further optimization and scale-up of the bioreactor for treatment of paint stripping and other volatile organic wastes in bulk materials.

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.

CFD Code Development for Combustor Flows

NASA Technical Reports Server (NTRS)

Norris, Andrew

2003-01-01

During the lifetime of this grant, work has been performed in the areas of model development, code development, code validation and code application. For model development, this has included the PDF combustion module, chemical kinetics based on thermodynamics, neural network storage of chemical kinetics, ILDM chemical kinetics and assumed PDF work. Many of these models were then implemented in the code, and in addition many improvements were made to the code, including the addition of new chemistry integrators, property evaluation schemes, new chemistry models and turbulence-chemistry interaction methodology. Validation of all new models and code improvements were also performed, while application of the code to the ZCET program and also the NPSS GEW combustor program were also performed. Several important items remain under development, including the NOx post processing, assumed PDF model development and chemical kinetic development. It is expected that this work will continue under the new grant.

Two-dimensional implosion simulations with a kinetic particle code [2D implosion simulations with a kinetic particle code

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

Sagert, Irina; Even, Wesley Paul; Strother, Terrance Timothy

Here, we perform two-dimensional implosion simulations using a Monte Carlo kinetic particle code. The application of a kinetic transport code is motivated, in part, by the occurrence of nonequilibrium effects in inertial confinement fusion capsule implosions, which cannot be fully captured by hydrodynamic simulations. Kinetic methods, on the other hand, are able to describe both continuum and rarefied flows. We perform simple two-dimensional disk implosion simulations using one-particle species and compare the results to simulations with the hydrodynamics code rage. The impact of the particle mean free path on the implosion is also explored. In a second study, we focusmore » on the formation of fluid instabilities from induced perturbations. We find good agreement with hydrodynamic studies regarding the location of the shock and the implosion dynamics. Differences are found in the evolution of fluid instabilities, originating from the higher resolution of rage and statistical noise in the kinetic studies.« less

Two-dimensional implosion simulations with a kinetic particle code [2D implosion simulations with a kinetic particle code

DOE PAGES

Sagert, Irina; Even, Wesley Paul; Strother, Terrance Timothy

2017-05-17

Here, we perform two-dimensional implosion simulations using a Monte Carlo kinetic particle code. The application of a kinetic transport code is motivated, in part, by the occurrence of nonequilibrium effects in inertial confinement fusion capsule implosions, which cannot be fully captured by hydrodynamic simulations. Kinetic methods, on the other hand, are able to describe both continuum and rarefied flows. We perform simple two-dimensional disk implosion simulations using one-particle species and compare the results to simulations with the hydrodynamics code rage. The impact of the particle mean free path on the implosion is also explored. In a second study, we focusmore » on the formation of fluid instabilities from induced perturbations. We find good agreement with hydrodynamic studies regarding the location of the shock and the implosion dynamics. Differences are found in the evolution of fluid instabilities, originating from the higher resolution of rage and statistical noise in the kinetic studies.« less

Cloning of Trametes versicolar genes induced by nitrogen starvation

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

Trudel, P.; Courchesne, D.; Roy, C.

1988-06-01

We have screened a genomic library of Trametes versicolar for genes whose expression is associated with nitrogen starvation, which has been shown to induce ligninolytic activity. Using two different approaches based on differential expression, we isolated 29 clones. These were shown by restriction mapping and cross-hybridization to code for 11 distinct differentially expressed genes. Northern analysis of the kinetics of expression of these genes revealed that at least four of them have kinetics of induction that parallel kinetics of induction of ligninolytic activity.

Three-dimensional time-dependent STAR reactor kinetics analyses coupled with RETRAN and MCPWR system response

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

Feltus, M.A.

1989-11-01

The operation of a nuclear power plant must be regularly supported by various reactor dynamics and thermal-hydraulic analyses, which may include final safety analysis report (FSAR) design-basis calculations, and conservative and best-estimate analyses. The development and improvement of computer codes and analysis methodologies provide many advantages, including the ability to evaluate the effect of modeling simplifications and assumptions made in previous reactor kinetics and thermal-hydraulic calculations. This paper describes the results of using the RETRAN, MCPWR, and STAR codes in a tandem, predictive-corrective manner for three pressurized water reactor (PWR) transients: (a) loss of feedwater (LOF) anticipated transient without scrammore » (ATWS), (b) station blackout ATWS, and (c) loss of total reactor coolant system (RCS) flow with a scram.« less

Analysis of transient fission gas behaviour in oxide fuel using BISON and TRANSURANUS

NASA Astrophysics Data System (ADS)

Barani, T.; Bruschi, E.; Pizzocri, D.; Pastore, G.; Van Uffelen, P.; Williamson, R. L.; Luzzi, L.

2017-04-01

The modelling of fission gas behaviour is a crucial aspect of nuclear fuel performance analysis in view of the related effects on the thermo-mechanical performance of the fuel rod, which can be particularly significant during transients. In particular, experimental observations indicate that substantial fission gas release (FGR) can occur on a small time scale during transients (burst release). To accurately reproduce the rapid kinetics of the burst release process in fuel performance calculations, a model that accounts for non-diffusional mechanisms such as fuel micro-cracking is needed. In this work, we present and assess a model for transient fission gas behaviour in oxide fuel, which is applied as an extension of conventional diffusion-based models to introduce the burst release effect. The concept and governing equations of the model are presented, and the sensitivity of results to the newly introduced parameters is evaluated through an analytic sensitivity analysis. The model is assessed for application to integral fuel rod analysis by implementation in two structurally different fuel performance codes: BISON (multi-dimensional finite element code) and TRANSURANUS (1.5D code). Model assessment is based on the analysis of 19 light water reactor fuel rod irradiation experiments from the OECD/NEA IFPE (International Fuel Performance Experiments) database, all of which are simulated with both codes. The results point out an improvement in both the quantitative predictions of integral fuel rod FGR and the qualitative representation of the FGR kinetics with the transient model relative to the canonical, purely diffusion-based models of the codes. The overall quantitative improvement of the integral FGR predictions in the two codes is comparable. Moreover, calculated radial profiles of xenon concentration after irradiation are investigated and compared to experimental data, illustrating the underlying representation of the physical mechanisms of burst release.

An analytical study on excitation of nuclear-coupled thermal-hydraulic instability due to seismically induced resonance in BWR

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

Hirano, Masashi

1997-07-01

This paper describes the results of a scoping study on seismically induced resonance of nuclear-coupled thermal-hydraulic instability in BWRs, which was conducted by using TRAC-BF1 within a framework of a point kinetics model. As a result of the analysis, it is shown that a reactivity insertion could occur accompanied by in-surge of coolant into the core resulted from the excitation of the nuclear-coupled instability by the external acceleration. In order to analyze this phenomenon more in detail, it is necessary to couple a thermal-hydraulic code with a three-dimensional nuclear kinetics code.

Arcjet thruster research and technology, phase 1

NASA Technical Reports Server (NTRS)

Knowles, Steven C.

1987-01-01

The objectives of Phase 1 were to evaluate analytically and experimentally the operation, performance, and lifetime of arcjet thrusters operating between 0.5 and 3.0 kW with catalytically decomposed hydrazine (N2H4) and to begin development of the requisite power control unit (PCU) technology. Fundamental analyses were performed of the arcjet nozzle, the gas kinetic reaction effects, the thermal environment, and the arc stabilizing vortex. The VNAP2 flow code was used to analyze arcjet nozzle performance with non-uniform entrance profiles. Viscous losses become dominant beyond expansion ratios of 50:1 because of the low Reynolds numbers. A survey of vortex phenomena and analysis techniques identified viscous dissipation and vortex breakdown as two flow instabilities that could affect arcjet operation. The gas kinetics code CREK1D was used to study the gas kinetics of high temperature N2H4 decomposition products. The arc/gas energy transfer is a non-equilibrium process because of the reaction rate constants and the short gas residence times. A thermal analysis code was used to guide design work and to provide a means to back out power losses at the anode fall based on test thermocouple data. The low flow rate and large thermal masses made optimization of a regenerative heating scheme unnecessary.

Comparison of the LLNL ALE3D and AKTS Thermal Safety Computer Codes for Calculating Times to Explosion in ODTX and STEX Thermal Cookoff Experiments

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

Wemhoff, A P; Burnham, A K

2006-04-05

Cross-comparison of the results of two computer codes for the same problem provides a mutual validation of their computational methods. This cross-validation exercise was performed for LLNL's ALE3D code and AKTS's Thermal Safety code, using the thermal ignition of HMX in two standard LLNL cookoff experiments: the One-Dimensional Time to Explosion (ODTX) test and the Scaled Thermal Explosion (STEX) test. The chemical kinetics model used in both codes was the extended Prout-Tompkins model, a relatively new addition to ALE3D. This model was applied using ALE3D's new pseudospecies feature. In addition, an advanced isoconversional kinetic approach was used in the AKTSmore » code. The mathematical constants in the Prout-Tompkins code were calibrated using DSC data from hermetically sealed vessels and the LLNL optimization code Kinetics05. The isoconversional kinetic parameters were optimized using the AKTS Thermokinetics code. We found that the Prout-Tompkins model calculations agree fairly well between the two codes, and the isoconversional kinetic model gives very similar results as the Prout-Tompkins model. We also found that an autocatalytic approach in the beta-delta phase transition model does affect the times to explosion for some conditions, especially STEX-like simulations at ramp rates above 100 C/hr, and further exploration of that effect is warranted.« less

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.

Fully Parallel MHD Stability Analysis Tool

NASA Astrophysics Data System (ADS)

Svidzinski, Vladimir; Galkin, Sergei; Kim, Jin-Soo; Liu, Yueqiang

2014-10-01

Progress on full parallelization of the plasma stability code MARS will be reported. MARS calculates eigenmodes in 2D axisymmetric toroidal equilibria in MHD-kinetic plasma models. It is a powerful tool for studying MHD and MHD-kinetic instabilities and it is widely used by fusion community. Parallel version of MARS is intended for simulations on local parallel clusters. It will be an efficient tool for simulation of MHD instabilities with low, intermediate and high toroidal mode numbers within both fluid and kinetic plasma models, already implemented in MARS. Parallelization of the code includes parallelization of the construction of the matrix for the eigenvalue problem and parallelization of the inverse iterations algorithm, implemented in MARS for the solution of the formulated eigenvalue problem. Construction of the matrix is parallelized by distributing the load among processors assigned to different magnetic surfaces. Parallelization of the solution of the eigenvalue problem is made by repeating steps of the present MARS algorithm using parallel libraries and procedures. Initial results of the code parallelization will be reported. Work is supported by the U.S. DOE SBIR program.

Development of the FHR advanced natural circulation analysis code and application to FHR safety analysis

DOE PAGES

Guo, Z.; Zweibaum, N.; Shao, M.; ...

2016-04-19

The University of California, Berkeley (UCB) is performing thermal hydraulics safety analysis to develop the technical basis for design and licensing of fluoride-salt-cooled, high-temperature reactors (FHRs). FHR designs investigated by UCB use natural circulation for emergency, passive decay heat removal when normal decay heat removal systems fail. The FHR advanced natural circulation analysis (FANCY) code has been developed for assessment of passive decay heat removal capability and safety analysis of these innovative system designs. The FANCY code uses a one-dimensional, semi-implicit scheme to solve for pressure-linked mass, momentum and energy conservation equations. Graph theory is used to automatically generate amore » staggered mesh for complicated pipe network systems. Heat structure models have been implemented for three types of boundary conditions (Dirichlet, Neumann and Robin boundary conditions). Heat structures can be composed of several layers of different materials, and are used for simulation of heat structure temperature distribution and heat transfer rate. Control models are used to simulate sequences of events or trips of safety systems. A proportional-integral controller is also used to automatically make thermal hydraulic systems reach desired steady state conditions. A point kinetics model is used to model reactor kinetics behavior with temperature reactivity feedback. The underlying large sparse linear systems in these models are efficiently solved by using direct and iterative solvers provided by the SuperLU code on high performance machines. Input interfaces are designed to increase the flexibility of simulation for complicated thermal hydraulic systems. In conclusion, this paper mainly focuses on the methodology used to develop the FANCY code, and safety analysis of the Mark 1 pebble-bed FHR under development at UCB is performed.« less

Spectral fitting, shock layer modeling, and production of nitrogen oxides and excited nitrogen

NASA Technical Reports Server (NTRS)

Blackwell, H. E.

1991-01-01

An analysis was made of N2 emission from 8.72 MJ/kg shock layer at 2.54, 1.91, and 1.27 cm positions and vibrational state distributions, temperatures, and relative electronic state populations was obtained from data sets. Other recorded arc jet N2 and air spectral data were reviewed and NO emission characteristics were studied. A review of operational procedures of the DSMC code was made. Information on other appropriate codes and modifications, including ionization, were made as well as a determination of the applicability of codes reviewed to task requirement. A review was also made of computational procedures used in CFD codes of Li and other codes on JSC computers. An analysis was made of problems associated with integration of specific chemical kinetics applicable to task into CFD codes.

Cilia- and Flagella-Associated Protein 69 Regulates Olfactory Transduction Kinetics in Mice

PubMed Central

Dong, Frederick N.

2017-01-01

Animals detect odorous chemicals through specialized olfactory sensory neurons (OSNs) that transduce odorants into neural electrical signals. We identified a novel and evolutionarily conserved protein, cilia- and flagella-associated protein 69 (CFAP69), in mice that regulates olfactory transduction kinetics. In the olfactory epithelium, CFAP69 is enriched in OSN cilia, where olfactory transduction occurs. Bioinformatic analysis suggests that a large portion of CFAP69 can form Armadillo-type α-helical repeats, which may mediate protein–protein interactions. OSNs lacking CFAP69, remarkably, displayed faster kinetics in both the on and off phases of electrophysiological responses at both the neuronal ensemble level as observed by electroolfactogram and the single-cell level as observed by single-cell suction pipette recordings. In single-cell analysis, OSNs lacking CFAP69 showed faster response integration and were able to fire APs more faithfully to repeated odor stimuli. Furthermore, both male and female mutant mice that specifically lack CFAP69 in OSNs exhibited attenuated performance in a buried food pellet test when a background of the same odor to the food pellet was present even though they should have better temporal resolution of coding olfactory stimulation at the peripheral. Therefore, the role of CFAP69 in the olfactory system seems to be to allow the olfactory transduction machinery to work at a precisely regulated range of response kinetics for robust olfactory behavior. SIGNIFICANCE STATEMENT Sensory receptor cells are generally thought to evolve to respond to sensory cues as fast as they can. This idea is consistent with mutational analyses in various sensory systems, where mutations of sensory receptor cells often resulted in reduced response size and slowed response kinetics. Contrary to this idea, we have found that there is a kinetic “damper” present in the olfactory transduction cascade of the mouse that slows down the response kinetics and, by doing so, it reduces the peripheral temporal resolution in coding odor stimuli and allows for robust olfactory behavior. This study should trigger a rethinking of the significance of the intrinsic speed of sensory transduction and the pattern of the peripheral coding of sensory stimuli. PMID:28495971

Physical and numerical sources of computational inefficiency in integration of chemical kinetic rate equations: Etiology, treatment and prognosis

NASA Technical Reports Server (NTRS)

Pratt, D. T.; Radhakrishnan, K.

1986-01-01

The design of a very fast, automatic black-box code for homogeneous, gas-phase chemical kinetics problems requires an understanding of the physical and numerical sources of computational inefficiency. Some major sources reviewed in this report are stiffness of the governing ordinary differential equations (ODE's) and its detection, choice of appropriate method (i.e., integration algorithm plus step-size control strategy), nonphysical initial conditions, and too frequent evaluation of thermochemical and kinetic properties. Specific techniques are recommended (and some advised against) for improving or overcoming the identified problem areas. It is argued that, because reactive species increase exponentially with time during induction, and all species exhibit asymptotic, exponential decay with time during equilibration, exponential-fitted integration algorithms are inherently more accurate for kinetics modeling than classical, polynomial-interpolant methods for the same computational work. But current codes using the exponential-fitted method lack the sophisticated stepsize-control logic of existing black-box ODE solver codes, such as EPISODE and LSODE. The ultimate chemical kinetics code does not exist yet, but the general characteristics of such a code are becoming apparent.

ALICE: A non-LTE plasma atomic physics, kinetics and lineshape package

NASA Astrophysics Data System (ADS)

Hill, E. G.; Pérez-Callejo, G.; Rose, S. J.

2018-03-01

All three parts of an atomic physics, atomic kinetics and lineshape code, ALICE, are described. Examples of the code being used to model the emissivity and opacity of plasmas are discussed and interesting features of the code which build on the existing corpus of models are shown throughout.

Fully Parallel MHD Stability Analysis Tool

NASA Astrophysics Data System (ADS)

Svidzinski, Vladimir; Galkin, Sergei; Kim, Jin-Soo; Liu, Yueqiang

2015-11-01

Progress on full parallelization of the plasma stability code MARS will be reported. MARS calculates eigenmodes in 2D axisymmetric toroidal equilibria in MHD-kinetic plasma models. It is a powerful tool for studying MHD and MHD-kinetic instabilities and it is widely used by fusion community. Parallel version of MARS is intended for simulations on local parallel clusters. It will be an efficient tool for simulation of MHD instabilities with low, intermediate and high toroidal mode numbers within both fluid and kinetic plasma models, already implemented in MARS. Parallelization of the code includes parallelization of the construction of the matrix for the eigenvalue problem and parallelization of the inverse iterations algorithm, implemented in MARS for the solution of the formulated eigenvalue problem. Construction of the matrix is parallelized by distributing the load among processors assigned to different magnetic surfaces. Parallelization of the solution of the eigenvalue problem is made by repeating steps of the present MARS algorithm using parallel libraries and procedures. Results of MARS parallelization and of the development of a new fix boundary equilibrium code adapted for MARS input will be reported. Work is supported by the U.S. DOE SBIR program.

Air oxidation of Zircaloy-4 in the 600-1000 °C temperature range: Modeling for ASTEC code application

NASA Astrophysics Data System (ADS)

Coindreau, O.; Duriez, C.; Ederli, S.

2010-10-01

Progress in the treatment of air oxidation of zirconium in severe accident (SA) codes are required for a reliable analysis of severe accidents involving air ingress. Air oxidation of zirconium can actually lead to accelerated core degradation and increased fission product release, especially for the highly-radiotoxic ruthenium. This paper presents a model to simulate air oxidation kinetics of Zircaloy-4 in the 600-1000 °C temperature range. It is based on available experimental data, including separate-effect experiments performed at IRSN and at Forschungszentrum Karlsruhe. The kinetic transition, named "breakaway", from a diffusion-controlled regime to an accelerated oxidation is taken into account in the modeling via a critical mass gain parameter. The progressive propagation of the locally initiated breakaway is modeled by a linear increase in oxidation rate with time. Finally, when breakaway propagation is completed, the oxidation rate stabilizes and the kinetics is modeled by a linear law. This new modeling is integrated in the severe accident code ASTEC, jointly developed by IRSN and GRS. Model predictions and experimental data from thermogravimetric results show good agreement for different air flow rates and for slow temperature transient conditions.

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

Barani, T.; Bruschi, E.; Pizzocri, D.

The modelling of fission gas behaviour is a crucial aspect of nuclear fuel analysis in view of the related effects on the thermo-mechanical performance of the fuel rod, which can be particularly significant during transients. Experimental observations indicate that substantial fission gas release (FGR) can occur on a small time scale during transients (burst release). To accurately reproduce the rapid kinetics of burst release in fuel performance calculations, a model that accounts for non-diffusional mechanisms such as fuel micro-cracking is needed. In this work, we present and assess a model for transient fission gas behaviour in oxide fuel, which ismore » applied as an extension of diffusion-based models to allow for the burst release effect. The concept and governing equations of the model are presented, and the effect of the newly introduced parameters is evaluated through an analytic sensitivity analysis. Then, the model is assessed for application to integral fuel rod analysis. The approach that we take for model assessment involves implementation in two structurally different fuel performance codes, namely, BISON (multi-dimensional finite element code) and TRANSURANUS (1.5D semi-analytic code). The model is validated against 19 Light Water Reactor fuel rod irradiation experiments from the OECD/NEA IFPE (International Fuel Performance Experiments) database, all of which are simulated with both codes. The results point out an improvement in both the qualitative representation of the FGR kinetics and the quantitative predictions of integral fuel rod FGR, relative to the canonical, purely diffusion-based models, with both codes. The overall quantitative improvement of the FGR predictions in the two codes is comparable. Furthermore, calculated radial profiles of xenon concentration are investigated and compared to experimental data, demonstrating the representation of the underlying mechanisms of burst release by the new model.« 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.

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.

Transport and stability analyses supporting disruption prediction in high beta KSTAR plasmas

NASA Astrophysics Data System (ADS)

Ahn, J.-H.; Sabbagh, S. A.; Park, Y. S.; Berkery, J. W.; Jiang, Y.; Riquezes, J.; Lee, H. H.; Terzolo, L.; Scott, S. D.; Wang, Z.; Glasser, A. H.

2017-10-01

KSTAR plasmas have reached high stability parameters in dedicated experiments, with normalized beta βN exceeding 4.3 at relatively low plasma internal inductance li (βN/li>6). Transport and stability analyses have begun on these plasmas to best understand a disruption-free path toward the design target of βN = 5 while aiming to maximize the non-inductive fraction of these plasmas. Initial analysis using the TRANSP code indicates that the non-inductive current fraction in these plasmas has exceeded 50 percent. The advent of KSTAR kinetic equilibrium reconstructions now allows more accurate computation of the MHD stability of these plasmas. Attention is placed on code validation of mode stability using the PEST-3 and resistive DCON codes. Initial evaluation of these analyses for disruption prediction is made using the disruption event characterization and forecasting (DECAF) code. The present global mode kinetic stability model in DECAF developed for low aspect ratio plasmas is evaluated to determine modifications required for successful disruption prediction of KSTAR plasmas. Work supported by U.S. DoE under contract DE-SC0016614.

3D Material Response Analysis of PICA Pyrolysis Experiments

NASA Technical Reports Server (NTRS)

Oliver, A. Brandon

2017-01-01

The PICA decomposition experiments of Bessire and Minton are investigated using 3D material response analysis. The steady thermoelectric equations have been added to the CHAR code to enable analysis of the Joule-heated experiments and the DAKOTA optimization code is used to define the voltage boundary condition that yields the experimentally observed temperature response. This analysis has identified a potential spatial non-uniformity in the PICA sample temperature driven by the cooled copper electrodes and thermal radiation from the surface of the test article (Figure 1). The non-uniformity leads to a variable heating rate throughout the sample volume that has an effect on the quantitative results of the experiment. Averaging the results of integrating a kinetic reaction mechanism with the heating rates seen across the sample volume yield a shift of peak species production to lower temperatures that is more significant for higher heating rates (Figure 2) when compared to integrating the same mechanism at the reported heating rate. The analysis supporting these conclusions will be presented along with a proposed analysis procedure that permits quantitative use of the existing data. Time permitting, a status on the in-development kinetic decomposition mechanism based on this data will be presented as well.

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.

Simulation of Nuclear Reactor Kinetics by the Monte Carlo Method

NASA Astrophysics Data System (ADS)

Gomin, E. A.; Davidenko, V. D.; Zinchenko, A. S.; Kharchenko, I. K.

2017-12-01

The KIR computer code intended for calculations of nuclear reactor kinetics using the Monte Carlo method is described. The algorithm implemented in the code is described in detail. Some results of test calculations are given.

Hot prominence detected in the core of a coronal mass ejection. II. Analysis of the C III line detected by SOHO/UVCS

NASA Astrophysics Data System (ADS)

Jejčič, S.; Susino, R.; Heinzel, P.; Dzifčáková, E.; Bemporad, A.; Anzer, U.

2017-11-01

Context. We study the physics of erupting prominences in the core of coronal mass ejections (CMEs) and present a continuation of a previous analysis. Aims: We determine the kinetic temperature and microturbulent velocity of an erupting prominence embedded in the core of a CME that occurred on August 2, 2000 using the Ultraviolet Coronagraph and Spectrometer observations (UVCS) on board the Solar and Heliospheric Observatory (SOHO) simultaneously in the hydrogen Lα and C III lines. We develop the non-LTE (departures from the local thermodynamic equilibrium - LTE) spectral diagnostics based on Lα and Lβ measured integrated intensities to derive other physical quantities of the hot erupting prominence. Based on this, we synthesize the C III line intensity to compare it with observations. Methods: Our method is based on non-LTE modeling of eruptive prominences. We used a general non-LTE radiative-transfer code only for optically thin prominence points because optically thick points do not allow the direct determination of the kinetic temperature and microturbulence from the line profiles. The input parameters of the code were the kinetic temperature and microturbulent velocity derived from the Lα and C III line widths, as well as the integrated intensity of the Lα and Lβ lines. The code runs in three loops to compute the radial flow velocity, electron density, and effective thickness as the best fit to the Lα and Lβ integrated intensities within the accuracy defined by the absolute radiometric calibration of UVCS data. Results: We analyzed 39 observational points along the whole erupting prominence because for these points we found a solution for the kinetic temperature and microturbulent velocity. For these points we ran the non-LTE code to determine best-fit models. All models with τ0(Lα) ≤ 0.3 and τ0(C III) ≤ 0.3 were analyzed further, for which we computed the integrated intensity of the C III line using a two-level atom. The best agreement between computed and observed integrated intensity led to 30 optically thin points along the prominence. The results are presented as histograms of the kinetic temperature, microturbulent velocity, effective thickness, radial flow velocity, electron density, and gas pressure. We also show the relation between the microturbulence and kinetic temperature together with a scatter plot of computed versus observed C III integrated intensities and the ratio of the computed to observed C III integrated intensities versus kinetic temperature. Conclusions: The erupting prominence embedded in the CME is relatively hot with a low electron density, a wide range of effective thicknesses, a rather narrow range of radial flow velocities, and a microturbulence of about 25 km s-1. This analysis shows a disagreement between observed and synthetic intensities of the C III line, the reason for which most probably is that photoionization is neglected in calculations of the ionization equilibrium. Alternatively, the disagreement might be due to non-equilibrium processes.

Analysis of transient fission gas behaviour in oxide fuel using BISON and TRANSURANUS

DOE PAGES

Barani, T.; Bruschi, E.; Pizzocri, D.; ...

2017-01-03

The modelling of fission gas behaviour is a crucial aspect of nuclear fuel analysis in view of the related effects on the thermo-mechanical performance of the fuel rod, which can be particularly significant during transients. Experimental observations indicate that substantial fission gas release (FGR) can occur on a small time scale during transients (burst release). To accurately reproduce the rapid kinetics of burst release in fuel performance calculations, a model that accounts for non-diffusional mechanisms such as fuel micro-cracking is needed. In this work, we present and assess a model for transient fission gas behaviour in oxide fuel, which ismore » applied as an extension of diffusion-based models to allow for the burst release effect. The concept and governing equations of the model are presented, and the effect of the newly introduced parameters is evaluated through an analytic sensitivity analysis. Then, the model is assessed for application to integral fuel rod analysis. The approach that we take for model assessment involves implementation in two structurally different fuel performance codes, namely, BISON (multi-dimensional finite element code) and TRANSURANUS (1.5D semi-analytic code). The model is validated against 19 Light Water Reactor fuel rod irradiation experiments from the OECD/NEA IFPE (International Fuel Performance Experiments) database, all of which are simulated with both codes. The results point out an improvement in both the qualitative representation of the FGR kinetics and the quantitative predictions of integral fuel rod FGR, relative to the canonical, purely diffusion-based models, with both codes. The overall quantitative improvement of the FGR predictions in the two codes is comparable. Furthermore, calculated radial profiles of xenon concentration are investigated and compared to experimental data, demonstrating the representation of the underlying mechanisms of burst release by the new model.« less

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

Fully kinetic 3D simulations of the Hermean magnetosphere under realistic conditions: a new approach

NASA Astrophysics Data System (ADS)

Amaya, Jorge; Gonzalez-Herrero, Diego; Lembège, Bertrand; Lapenta, Giovanni

2017-04-01

Simulations of the magnetosphere of planets are usually performed using the MHD and the hybrid approaches. However, these two methods still rely on approximations for the computation of the pressure tensor, and require the neutrality of the plasma at every point of the domain by construction. These approximations undermine the role of electrons on the emergence of plasma features in the magnetosphere of planets. The high mobility of electrons, their characteristic time and space scales, and the lack of perfect neutrality, are the source of many observed phenomena in the magnetospheres, including the turbulence energy cascade, the magnetic reconnection, the particle acceleration in the shock front and the formation of current systems around the magnetosphere. Fully kinetic codes are extremely demanding of computing time, and have been unable to perform simulations of the full magnetosphere at the real scales of a planet with realistic plasma conditions. This is caused by two main reasons: 1) explicit codes must resolve the electron scales limiting the time and space discretisation, and 2) current versions of semi-implicit codes are unstable for cell sizes larger than a few Debye lengths. In this work we present new simulations performed with ECsim, an Energy Conserving semi-implicit method [1], that can overcome these two barriers. We compare the solutions obtained with ECsim with the solutions obtained by the classic semi-implicit code iPic3D [2]. The new simulations with ECsim demand a larger computational effort, but the time and space discretisations are larger than those in iPic3D allowing for a faster simulation time of the full planetary environment. The new code, ECsim, can reach a resolution allowing the capture of significant large scale physics without loosing kinetic electron information, such as wave-electron interaction and non-Maxwellian electron velocity distributions [3]. The code is able to better capture the thickness of the different boundary layers of the magnetosphere of Mercury. Electron kinetics are consistent with the spatial and temporal scale resolutions. Simulations are compared with measurements from the MESSENGER spacecraft showing a better fit when compared against the classic fully kinetic code iPic3D. These results show that the new generation of Energy Conserving semi-implicit codes can be used for an accurate analysis and interpretation of particle data from magnetospheric missions like BepiColombo and MMS, including electron velocity distributions and electron temperature anisotropies. [1] Lapenta, G. (2016). Exactly Energy Conserving Implicit Moment Particle in Cell Formulation. arXiv preprint arXiv:1602.06326. [2] Markidis, S., & Lapenta, G. (2010). Multi-scale simulations of plasma with iPIC3D. Mathematics and Computers in Simulation, 80(7), 1509-1519. [3] Lapenta, G., Gonzalez-Herrero, D., & Boella, E. (2016). Multiple scale kinetic simulations with the energy conserving semi implicit particle in cell (PIC) method. arXiv preprint arXiv:1612.08289.

Numerical Methods for Analysis of Charged Vacancy Diffusion in Dielectric Solids

DTIC Science & Technology

2006-12-01

theory for charged vacancy diffusion in elastic dielectric materials is formulated and implemented numerically in a finite difference code. The...one of the co-authors on neutral vacancy kinetics (Grinfeld and Hazzledine, 1997). The theory is implemented numerically in a finite difference code...accuracy of order ( )2x∆ , using a finite difference approximation (Hoffman, 1992) for the second spatial derivative of φ : ( )21 1 0ˆ2 /i i i i Rxφ

A Sequential Fluid-mechanic Chemical-kinetic Model of Propane HCCI Combustion

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

Aceves, S M; Flowers, D L; Martinez-Frias, J

2000-11-29

We have developed a methodology for predicting combustion and emissions in a Homogeneous Charge Compression Ignition (HCCI) Engine. This methodology combines a detailed fluid mechanics code with a detailed chemical kinetics code. Instead of directly linking the two codes, which would require an extremely long computational time, the methodology consists of first running the fluid mechanics code to obtain temperature profiles as a function of time. These temperature profiles are then used as input to a multi-zone chemical kinetics code. The advantage of this procedure is that a small number of zones (10) is enough to obtain accurate results. Thismore » procedure achieves the benefits of linking the fluid mechanics and the chemical kinetics codes with a great reduction in the computational effort, to a level that can be handled with current computers. The success of this procedure is in large part a consequence of the fact that for much of the compression stroke the chemistry is inactive and thus has little influence on fluid mechanics and heat transfer. Then, when chemistry is active, combustion is rather sudden, leaving little time for interaction between chemistry and fluid mixing and heat transfer. This sequential methodology has been capable of explaining the main characteristics of HCCI combustion that have been observed in experiments. In this paper, we use our model to explore an HCCI engine running on propane. The paper compares experimental and numerical pressure traces, heat release rates, and hydrocarbon and carbon monoxide emissions. The results show an excellent agreement, even in parameters that are difficult to predict, such as chemical heat release rates. Carbon monoxide emissions are reasonably well predicted, even though it is intrinsically difficult to make good predictions of CO emissions in HCCI engines. The paper includes a sensitivity study on the effect of the heat transfer correlation on the results of the analysis. Importantly, the paper also shows a numerical study on how parameters such as swirl rate, crevices and ceramic walls could help in reducing HC and CO emissions from HCCI engines.« less

KINETIC-J: A computational kernel for solving the linearized Vlasov equation applied to calculations of the kinetic, configuration space plasma current for time harmonic wave electric fields

NASA Astrophysics Data System (ADS)

Green, David L.; Berry, Lee A.; Simpson, Adam B.; Younkin, Timothy R.

2018-04-01

We present the KINETIC-J code, a computational kernel for evaluating the linearized Vlasov equation with application to calculating the kinetic plasma response (current) to an applied time harmonic wave electric field. This code addresses the need for a configuration space evaluation of the plasma current to enable kinetic full-wave solvers for waves in hot plasmas to move beyond the limitations of the traditional Fourier spectral methods. We benchmark the kernel via comparison with the standard k →-space forms of the hot plasma conductivity tensor.

Integrated Modeling of Time Evolving 3D Kinetic MHD Equilibria and NTV Torque

NASA Astrophysics Data System (ADS)

Logan, N. C.; Park, J.-K.; Grierson, B. A.; Haskey, S. R.; Nazikian, R.; Cui, L.; Smith, S. P.; Meneghini, O.

2016-10-01

New analysis tools and integrated modeling of plasma dynamics developed in the OMFIT framework are used to study kinetic MHD equilibria evolution on the transport time scale. The experimentally observed profile dynamics following the application of 3D error fields are described using a new OMFITprofiles workflow that directly addresses the need for rapid and comprehensive analysis of dynamic equilibria for next-step theory validation. The workflow treats all diagnostic data as fundamentally time dependent, provides physics-based manipulations such as ELM phase data selection, and is consistent across multiple machines - including DIII-D and NSTX-U. The seamless integration of tokamak data and simulation is demonstrated by using the self-consistent kinetic EFIT equilibria and profiles as input into 2D particle, momentum and energy transport calculations using TRANSP as well as 3D kinetic MHD equilibrium stability and neoclassical transport modeling using General Perturbed Equilibrium Code (GPEC). The result is a smooth kinetic stability and NTV torque evolution over transport time scales. Work supported by DE-AC02-09CH11466.

Benchmarking kinetic calculations of resistive wall mode stability

NASA Astrophysics Data System (ADS)

Berkery, J. W.; Liu, Y. Q.; Wang, Z. R.; Sabbagh, S. A.; Logan, N. C.; Park, J.-K.; Manickam, J.; Betti, R.

2014-05-01

Validating the calculations of kinetic resistive wall mode (RWM) stability is important for confidently predicting RWM stable operating regions in ITER and other high performance tokamaks for disruption avoidance. Benchmarking the calculations of the Magnetohydrodynamic Resistive Spectrum—Kinetic (MARS-K) [Y. Liu et al., Phys. Plasmas 15, 112503 (2008)], Modification to Ideal Stability by Kinetic effects (MISK) [B. Hu et al., Phys. Plasmas 12, 057301 (2005)], and Perturbed Equilibrium Nonambipolar Transport PENT) [N. Logan et al., Phys. Plasmas 20, 122507 (2013)] codes for two Solov'ev analytical equilibria and a projected ITER equilibrium has demonstrated good agreement between the codes. The important particle frequencies, the frequency resonance energy integral in which they are used, the marginally stable eigenfunctions, perturbed Lagrangians, and fluid growth rates are all generally consistent between the codes. The most important kinetic effect at low rotation is the resonance between the mode rotation and the trapped thermal particle's precession drift, and MARS-K, MISK, and PENT show good agreement in this term. The different ways the rational surface contribution was treated historically in the codes is identified as a source of disagreement in the bounce and transit resonance terms at higher plasma rotation. Calculations from all of the codes support the present understanding that RWM stability can be increased by kinetic effects at low rotation through precession drift resonance and at high rotation by bounce and transit resonances, while intermediate rotation can remain susceptible to instability. The applicability of benchmarked kinetic stability calculations to experimental results is demonstrated by the prediction of MISK calculations of near marginal growth rates for experimental marginal stability points from the National Spherical Torus Experiment (NSTX) [M. Ono et al., Nucl. Fusion 40, 557 (2000)].

LIGKA: A linear gyrokinetic code for the description of background kinetic and fast particle effects on the MHD stability in tokamaks

NASA Astrophysics Data System (ADS)

Lauber, Ph.; Günter, S.; Könies, A.; Pinches, S. D.

2007-09-01

In a plasma with a population of super-thermal particles generated by heating or fusion processes, kinetic effects can lead to the additional destabilisation of MHD modes or even to additional energetic particle modes. In order to describe these modes, a new linear gyrokinetic MHD code has been developed and tested, LIGKA (linear gyrokinetic shear Alfvén physics) [Ph. Lauber, Linear gyrokinetic description of fast particle effects on the MHD stability in tokamaks, Ph.D. Thesis, TU München, 2003; Ph. Lauber, S. Günter, S.D. Pinches, Phys. Plasmas 12 (2005) 122501], based on a gyrokinetic model [H. Qin, Gyrokinetic theory and computational methods for electromagnetic perturbations in tokamaks, Ph.D. Thesis, Princeton University, 1998]. A finite Larmor radius expansion together with the construction of some fluid moments and specification to the shear Alfvén regime results in a self-consistent, electromagnetic, non-perturbative model, that allows not only for growing or damped eigenvalues but also for a change in mode-structure of the magnetic perturbation due to the energetic particles and background kinetic effects. Compared to previous implementations [H. Qin, mentioned above], this model is coded in a more general and comprehensive way. LIGKA uses a Fourier decomposition in the poloidal coordinate and a finite element discretisation in the radial direction. Both analytical and numerical equilibria can be treated. Integration over the unperturbed particle orbits is performed with the drift-kinetic HAGIS code [S.D. Pinches, Ph.D. Thesis, The University of Nottingham, 1996; S.D. Pinches et al., CPC 111 (1998) 131] which accurately describes the particles' trajectories. This allows finite-banana-width effects to be implemented in a rigorous way since the linear formulation of the model allows the exchange of the unperturbed orbit integration and the discretisation of the perturbed potentials in the radial direction. Successful benchmarks for toroidal Alfvén eigenmodes (TAEs) and kinetic Alfvén waves (KAWs) with analytical results, ideal MHD codes, drift-kinetic codes and other codes based on kinetic models are reported.

Simplified Two-Time Step Method for Calculating Combustion and Emission Rates of Jet-A and Methane Fuel With and Without Water Injection

NASA Technical Reports Server (NTRS)

Molnar, Melissa; Marek, C. John

2005-01-01

A simplified kinetic scheme for Jet-A, and methane fuels with water injection was developed to be used in numerical combustion codes, such as the National Combustor Code (NCC) or even simple FORTRAN codes. The two time step method is either an initial time averaged value (step one) or an instantaneous value (step two). The switch is based on the water concentration in moles/cc of 1x10(exp -20). The results presented here results in a correlation that gives the chemical kinetic time as two separate functions. This two time step method is used as opposed to a one step time averaged method previously developed to determine the chemical kinetic time with increased accuracy. The first time averaged step is used at the initial times for smaller water concentrations. This gives the average chemical kinetic time as a function of initial overall fuel air ratio, initial water to fuel mass ratio, temperature, and pressure. The second instantaneous step, to be used with higher water concentrations, gives the chemical kinetic time as a function of instantaneous fuel and water mole concentration, pressure and temperature (T4). The simple correlations would then be compared to the turbulent mixing times to determine the limiting rates of the reaction. 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 are used to calculate the necessary chemical kinetic times. Chemical kinetic time equations for fuel, carbon monoxide and NOx are obtained for Jet-A fuel and methane with and without water injection to water mass loadings of 2/1 water to fuel. A similar correlation was also developed using data from NASA's Chemical Equilibrium Applications (CEA) code to determine the equilibrium concentrations of carbon monoxide and nitrogen oxide as functions of overall equivalence ratio, water to fuel mass ratio, pressure and temperature (T3). The temperature of the gas entering the turbine (T4) was also correlated as a function of the initial combustor temperature (T3), equivalence ratio, water to fuel mass ratio, and pressure.

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.

Benchmark studies of the gyro-Landau-fluid code and gyro-kinetic codes on kinetic ballooning modes

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

Tang, T. F.; Lawrence Livermore National Laboratory, Livermore, California 94550; Xu, X. Q.

2016-03-15

A Gyro-Landau-Fluid (GLF) 3 + 1 model has been recently implemented in BOUT++ framework, which contains full Finite-Larmor-Radius effects, Landau damping, and toroidal resonance [Ma et al., Phys. Plasmas 22, 055903 (2015)]. A linear global beta scan has been conducted using the JET-like circular equilibria (cbm18 series), showing that the unstable modes are kinetic ballooning modes (KBMs). In this work, we use the GYRO code, which is a gyrokinetic continuum code widely used for simulation of the plasma microturbulence, to benchmark with GLF 3 + 1 code on KBMs. To verify our code on the KBM case, we first perform the beta scan basedmore » on “Cyclone base case parameter set.” We find that the growth rate is almost the same for two codes, and the KBM mode is further destabilized as beta increases. For JET-like global circular equilibria, as the modes localize in peak pressure gradient region, a linear local beta scan using the same set of equilibria has been performed at this position for comparison. With the drift kinetic electron module in the GYRO code by including small electron-electron collision to damp electron modes, GYRO generated mode structures and parity suggest that they are kinetic ballooning modes, and the growth rate is comparable to the GLF results. However, a radial scan of the pedestal for a particular set of cbm18 equilibria, using GYRO code, shows different trends for the low-n and high-n modes. The low-n modes show that the linear growth rate peaks at peak pressure gradient position as GLF results. However, for high-n modes, the growth rate of the most unstable mode shifts outward to the bottom of pedestal and the real frequency of what was originally the KBMs in ion diamagnetic drift direction steadily approaches and crosses over to the electron diamagnetic drift direction.« less

Object-oriented code SUR for plasma kinetic simulation

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

Levchenko, V.D.; Sigov, Y.S.

1995-12-31

We have developed a self-consistent simulation code based on object-oriented model of plasma (OOMP) for solving the Vlasov/Poisson (V/P), Vlasov/Maxwell (V/M), Bhatnagar-Gross-Krook (BGK) as well as Fokker-Planck (FP) kinetic equations. The application of an object-oriented approach (OOA) to simulation of plasmas and plasma-like media by means of splitting methods permits to uniformly describe and solve the wide circle of plasma kinetics problems, including those being very complicated: many-dimensional, relativistic, with regard for collisions, specific boundary conditions etc. This paper gives the brief description of possibilities of the SUR code, as a concrete realization of OOMP.

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

Guo, Z.; Zweibaum, N.; Shao, M.

The University of California, Berkeley (UCB) is performing thermal hydraulics safety analysis to develop the technical basis for design and licensing of fluoride-salt-cooled, high-temperature reactors (FHRs). FHR designs investigated by UCB use natural circulation for emergency, passive decay heat removal when normal decay heat removal systems fail. The FHR advanced natural circulation analysis (FANCY) code has been developed for assessment of passive decay heat removal capability and safety analysis of these innovative system designs. The FANCY code uses a one-dimensional, semi-implicit scheme to solve for pressure-linked mass, momentum and energy conservation equations. Graph theory is used to automatically generate amore » staggered mesh for complicated pipe network systems. Heat structure models have been implemented for three types of boundary conditions (Dirichlet, Neumann and Robin boundary conditions). Heat structures can be composed of several layers of different materials, and are used for simulation of heat structure temperature distribution and heat transfer rate. Control models are used to simulate sequences of events or trips of safety systems. A proportional-integral controller is also used to automatically make thermal hydraulic systems reach desired steady state conditions. A point kinetics model is used to model reactor kinetics behavior with temperature reactivity feedback. The underlying large sparse linear systems in these models are efficiently solved by using direct and iterative solvers provided by the SuperLU code on high performance machines. Input interfaces are designed to increase the flexibility of simulation for complicated thermal hydraulic systems. In conclusion, this paper mainly focuses on the methodology used to develop the FANCY code, and safety analysis of the Mark 1 pebble-bed FHR under development at UCB is performed.« less

Decay-ratio calculation in the frequency domain with the LAPUR code using 1D-kinetics

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

Munoz-Cobo, J. L.; Escriva, A.; Garcia, C.

This paper deals with the problem of computing the Decay Ratio in the frequency domain codes as the LAPUR code. First, it is explained how to calculate the feedback reactivity in the frequency domain using slab-geometry i.e. 1D kinetics, also we show how to perform the coupling of the 1D kinetics with the thermal-hydraulic part of the LAPUR code in order to obtain the reactivity feedback coefficients for the different channels. In addition, we show how to obtain the reactivity variation in the complex domain by solving the eigenvalue equation in the frequency domain and we compare this result withmore » the reactivity variation obtained in first order perturbation theory using the 1D neutron fluxes of the base case. Because LAPUR works in the linear regime, it is assumed that in general the perturbations are small. There is also a section devoted to the reactivity weighting factors used to couple the reactivity contribution from the different channels to the reactivity of the entire reactor core in point kinetics and 1D kinetics. Finally we analyze the effects of the different approaches on the DR value. (authors)« less

SurfKin: an ab initio kinetic code for modeling surface reactions.

PubMed

Le, Thong Nguyen-Minh; Liu, Bin; Huynh, Lam K

2014-10-05

In this article, we describe a C/C++ program called SurfKin (Surface Kinetics) to construct microkinetic mechanisms for modeling gas-surface reactions. Thermodynamic properties of reaction species are estimated based on density functional theory calculations and statistical mechanics. Rate constants for elementary steps (including adsorption, desorption, and chemical reactions on surfaces) are calculated using the classical collision theory and transition state theory. Methane decomposition and water-gas shift reaction on Ni(111) surface were chosen as test cases to validate the code implementations. The good agreement with literature data suggests this is a powerful tool to facilitate the analysis of complex reactions on surfaces, and thus it helps to effectively construct detailed microkinetic mechanisms for such surface reactions. SurfKin also opens a possibility for designing nanoscale model catalysts. Copyright © 2014 Wiley Periodicals, Inc.

Initial verification and validation of RAZORBACK - A research reactor transient analysis code

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

Talley, Darren G.

2015-09-01

This report describes the work and results of the initial verification and validation (V&V) of the beta release of the Razorback code. Razorback is a computer code designed to simulate the operation of a research reactor (such as the Annular Core Research Reactor (ACRR)) by a coupled numerical solution of the point reactor kinetics equations, the energy conservation equation for fuel element heat transfer, and the mass, momentum, and energy conservation equations for the water cooling of the fuel elements. This initial V&V effort was intended to confirm that the code work to-date shows good agreement between simulation and actualmore » ACRR operations, indicating that the subsequent V&V effort for the official release of the code will be successful.« less

Kinetic studies of divertor heat fluxes in Alcator C-Mod

NASA Astrophysics Data System (ADS)

Pankin, A. Y.; Bateman, G.; Kritz, A. H.; Rafiq, T.; Park, G. Y.; Chang, C. S.; Brunner, D.; Hughes, J. W.; Labombard, B.; Terry, J.

2010-11-01

The kinetic XGC0 code [C.S. Chang et al, Phys. Plasmas 11 (2004) 2649] is used to model the H- mode pedestal and SOL regions in Alcator C-Mod discharges. The self-consistent simulations in this study include kinetic neoclassical physics and anomalous transport models along with the ExB flow shear effects. The heat fluxes on the divertor plates are computed and the fluxes to the outer plate are compared with experimental observations. The dynamics of the radial electric field near the separatrix and in the SOL region are computed with the XGC0 code, and the effect of the anomalous transport on the heat fluxes in the SOL region is investigated. In particular, the particle and thermal diffusivities obtained in the analysis mode are compared with predictions from the theory-based anomalous transport models such as MMM95 [G. Bateman et al, Phys. Plasmas 5 (1998) 1793] and DRIBM [T. Rafiq et al, to appear in Phys. Plasmas (2010)]. It is found that there is a notable pinch effect in the inner separatrix region. Possible physical mechanisms for the particle and thermal pinches are discussed.

2D Implosion Simulations with a Kinetic Particle Code

NASA Astrophysics Data System (ADS)

Sagert, Irina; Even, Wesley; Strother, Terrance

2017-10-01

Many problems in laboratory and plasma physics are subject to flows that move between the continuum and the kinetic regime. We discuss two-dimensional (2D) implosion simulations that were performed using a Monte Carlo kinetic particle code. The application of kinetic transport theory is motivated, in part, by the occurrence of non-equilibrium effects in inertial confinement fusion (ICF) capsule implosions, which cannot be fully captured by hydrodynamics simulations. Kinetic methods, on the other hand, are able to describe both, continuum and rarefied flows. We perform simple 2D disk implosion simulations using one particle species and compare the results to simulations with the hydrodynamics code RAGE. The impact of the particle mean-free-path on the implosion is also explored. In a second study, we focus on the formation of fluid instabilities from induced perturbations. I.S. acknowledges support through the Director's fellowship from Los Alamos National Laboratory. This research used resources provided by the LANL Institutional Computing Program.

MHD stability analysis and global mode identification preparing for high beta operation in KSTAR

NASA Astrophysics Data System (ADS)

Park, Y. S.; Sabbagh, S. A.; Berkery, J. W.; Jiang, Y.; Ahn, J. H.; Han, H. S.; Bak, J. G.; Park, B. H.; Jeon, Y. M.; Kim, J.; Hahn, S. H.; Lee, J. H.; Ko, J. S.; in, Y. K.; Yoon, S. W.; Oh, Y. K.; Wang, Z.; Glasser, A. H.

2017-10-01

H-mode plasma operation in KSTAR has surpassed the computed n = 1 ideal no-wall stability limit in discharges exceeding several seconds in duration. The achieved high normalized beta plasmas are presently limited by resistive tearing instabilities rather than global kink/ballooning or RWMs. The ideal and resistive stability of these plasmas is examined by using different physics models. The observed m/ n = 2/1 tearing stability is computed by using the M3D-C1 code, and by the resistive DCON code. The global MHD stability modified by kinetic effects is examined using the MISK code. Results from the analysis explain the stabilization of the plasma above the ideal MHD no-wall limit. Equilibrium reconstructions used include the measured kinetic profiles and MSE data. In preparation for plasma operation at higher beta utilizing the planned second NBI system, three sets of 3D magnetic field sensors have been installed and will be used for RWM active feedback control. To accurately determine the dominant n-component produced by low frequency unstable RWMs, an algorithm has been developed that includes magnetic sensor compensation of the prompt applied field and the field from the induced current on the passive conductors. Supported by US DOE Contracts DE-FG02-99ER54524 and DE-SC0016614.

Potential capabilities of Reynolds stress turbulence model in the COMMIX-RSM code

NASA Technical Reports Server (NTRS)

Chang, F. C.; Bottoni, M.

1994-01-01

A Reynolds stress turbulence model has been implemented in the COMMIX code, together with transport equations describing turbulent heat fluxes, variance of temperature fluctuations, and dissipation of turbulence kinetic energy. The model has been verified partially by simulating homogeneous turbulent shear flow, and stable and unstable stratified shear flows with strong buoyancy-suppressing or enhancing turbulence. This article outlines the model, explains the verifications performed thus far, and discusses potential applications of the COMMIX-RSM code in several domains, including, but not limited to, analysis of thermal striping in engineering systems, simulation of turbulence in combustors, and predictions of bubbly and particulate flows.

Spacecraft Solar Particle Event (SPE) Shielding: Shielding Effectiveness as a Function of SPE model as Determined with the FLUKA Radiation Transport Code

NASA Technical Reports Server (NTRS)

Koontz, Steve; Atwell, William; Reddell, Brandon; Rojdev, Kristina

2010-01-01

Analysis of both satellite and surface neutron monitor data demonstrate that the widely utilized Exponential model of solar particle event (SPE) proton kinetic energy spectra can seriously underestimate SPE proton flux, especially at the highest kinetic energies. The more recently developed Band model produces better agreement with neutron monitor data ground level events (GLEs) and is believed to be considerably more accurate at high kinetic energies. Here, we report the results of modeling and simulation studies in which the radiation transport code FLUKA (FLUktuierende KAskade) is used to determine the changes in total ionizing dose (TID) and single-event environments (SEE) behind aluminum, polyethylene, carbon, and titanium shielding masses when the assumed form (i. e., Band or Exponential) of the solar particle event (SPE) kinetic energy spectra is changed. FLUKA simulations have fully three dimensions with an isotropic particle flux incident on a concentric spherical shell shielding mass and detector structure. The effects are reported for both energetic primary protons penetrating the shield mass and secondary particle showers caused by energetic primary protons colliding with shielding mass nuclei. Our results, in agreement with previous studies, show that use of the Exponential form of the event

RAZORBACK - A Research Reactor Transient Analysis Code Version 1.0 - Volume 3: Verification and Validation Report.

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

Talley, Darren G.

2017-04-01

This report describes the work and results of the verification and validation (V&V) of the version 1.0 release of the Razorback code. Razorback is a computer code designed to simulate the operation of a research reactor (such as the Annular Core Research Reactor (ACRR)) by a coupled numerical solution of the point reactor kinetics equations, the energy conservation equation for fuel element heat transfer, the equation of motion for fuel element thermal expansion, and the mass, momentum, and energy conservation equations for the water cooling of the fuel elements. This V&V effort was intended to confirm that the code showsmore » good agreement between simulation and actual ACRR operations.« less

A new hybrid code (CHIEF) implementing the inertial electron fluid equation without approximation

NASA Astrophysics Data System (ADS)

Muñoz, P. A.; Jain, N.; Kilian, P.; Büchner, J.

2018-03-01

We present a new hybrid algorithm implemented in the code CHIEF (Code Hybrid with Inertial Electron Fluid) for simulations of electron-ion plasmas. The algorithm treats the ions kinetically, modeled by the Particle-in-Cell (PiC) method, and electrons as an inertial fluid, modeled by electron fluid equations without any of the approximations used in most of the other hybrid codes with an inertial electron fluid. This kind of code is appropriate to model a large variety of quasineutral plasma phenomena where the electron inertia and/or ion kinetic effects are relevant. We present here the governing equations of the model, how these are discretized and implemented numerically, as well as six test problems to validate our numerical approach. Our chosen test problems, where the electron inertia and ion kinetic effects play the essential role, are: 0) Excitation of parallel eigenmodes to check numerical convergence and stability, 1) parallel (to a background magnetic field) propagating electromagnetic waves, 2) perpendicular propagating electrostatic waves (ion Bernstein modes), 3) ion beam right-hand instability (resonant and non-resonant), 4) ion Landau damping, 5) ion firehose instability, and 6) 2D oblique ion firehose instability. Our results reproduce successfully the predictions of linear and non-linear theory for all these problems, validating our code. All properties of this hybrid code make it ideal to study multi-scale phenomena between electron and ion scales such as collisionless shocks, magnetic reconnection and kinetic plasma turbulence in the dissipation range above the electron scales.

Analysis of mutagenic DNA repair in a thermoconditional mutant of Saccharomyces cerevisiae. III. Dose-response pattern of mutation induction in UV-irradiated rev2ts cells.

PubMed

Siede, W; Eckardt, F

1986-01-01

Recent studies regarding the influence of cycloheximide on the temperature-dependent increase in survival and mutation frequencies of a thermoconditional rev2 mutant lead to the suggestion that the REV2-coded mutagenic repair function is UV-inducible. In the present study we show that stationary-phase rev2ts cells are characterized by a biphasic linear-quadratic dose-dependence of mutation induction ("mutation kinetics") of ochre alleles at 23 degrees C (permissive temperature) but linear kinetics at the restrictive temperature of 36 degrees C. Mathematical analysis using a model based on Poisson statistics and a further mathematical procedure, the calculation of "apparent survival", support the assumption that the quadratic component of the reverse mutation kinetics investigated can be attributed to a UV-inducible component of mutagenic DNA repair controlled by the REV2 gene.

CERENA: ChEmical REaction Network Analyzer--A Toolbox for the Simulation and Analysis of Stochastic Chemical Kinetics.

PubMed

Kazeroonian, Atefeh; Fröhlich, Fabian; Raue, Andreas; Theis, Fabian J; Hasenauer, Jan

2016-01-01

Gene expression, signal transduction and many other cellular processes are subject to stochastic fluctuations. The analysis of these stochastic chemical kinetics is important for understanding cell-to-cell variability and its functional implications, but it is also challenging. A multitude of exact and approximate descriptions of stochastic chemical kinetics have been developed, however, tools to automatically generate the descriptions and compare their accuracy and computational efficiency are missing. In this manuscript we introduced CERENA, a toolbox for the analysis of stochastic chemical kinetics using Approximations of the Chemical Master Equation solution statistics. CERENA implements stochastic simulation algorithms and the finite state projection for microscopic descriptions of processes, the system size expansion and moment equations for meso- and macroscopic descriptions, as well as the novel conditional moment equations for a hybrid description. This unique collection of descriptions in a single toolbox facilitates the selection of appropriate modeling approaches. Unlike other software packages, the implementation of CERENA is completely general and allows, e.g., for time-dependent propensities and non-mass action kinetics. By providing SBML import, symbolic model generation and simulation using MEX-files, CERENA is user-friendly and computationally efficient. The availability of forward and adjoint sensitivity analyses allows for further studies such as parameter estimation and uncertainty analysis. The MATLAB code implementing CERENA is freely available from http://cerenadevelopers.github.io/CERENA/.

CERENA: ChEmical REaction Network Analyzer—A Toolbox for the Simulation and Analysis of Stochastic Chemical Kinetics

PubMed Central

Kazeroonian, Atefeh; Fröhlich, Fabian; Raue, Andreas; Theis, Fabian J.; Hasenauer, Jan

2016-01-01

Gene expression, signal transduction and many other cellular processes are subject to stochastic fluctuations. The analysis of these stochastic chemical kinetics is important for understanding cell-to-cell variability and its functional implications, but it is also challenging. A multitude of exact and approximate descriptions of stochastic chemical kinetics have been developed, however, tools to automatically generate the descriptions and compare their accuracy and computational efficiency are missing. In this manuscript we introduced CERENA, a toolbox for the analysis of stochastic chemical kinetics using Approximations of the Chemical Master Equation solution statistics. CERENA implements stochastic simulation algorithms and the finite state projection for microscopic descriptions of processes, the system size expansion and moment equations for meso- and macroscopic descriptions, as well as the novel conditional moment equations for a hybrid description. This unique collection of descriptions in a single toolbox facilitates the selection of appropriate modeling approaches. Unlike other software packages, the implementation of CERENA is completely general and allows, e.g., for time-dependent propensities and non-mass action kinetics. By providing SBML import, symbolic model generation and simulation using MEX-files, CERENA is user-friendly and computationally efficient. The availability of forward and adjoint sensitivity analyses allows for further studies such as parameter estimation and uncertainty analysis. The MATLAB code implementing CERENA is freely available from http://cerenadevelopers.github.io/CERENA/. PMID:26807911

Turbulence dissipation challenge: particle-in-cell simulations

NASA Astrophysics Data System (ADS)

Roytershteyn, V.; Karimabadi, H.; Omelchenko, Y.; Germaschewski, K.

2015-12-01

We discuss application of three particle in cell (PIC) codes to the problems relevant to turbulence dissipation challenge. VPIC is a fully kinetic code extensively used to study a variety of diverse problems ranging from laboratory plasmas to astrophysics. PSC is a flexible fully kinetic code offering a variety of algorithms that can be advantageous to turbulence simulations, including high order particle shapes, dynamic load balancing, and ability to efficiently run on Graphics Processing Units (GPUs). Finally, HYPERS is a novel hybrid (kinetic ions+fluid electrons) code, which utilizes asynchronous time advance and a number of other advanced algorithms. We present examples drawn both from large-scale turbulence simulations and from the test problems outlined by the turbulence dissipation challenge. Special attention is paid to such issues as the small-scale intermittency of inertial range turbulence, mode content of the sub-proton range of scales, the formation of electron-scale current sheets and the role of magnetic reconnection, as well as numerical challenges of applying PIC codes to simulations of astrophysical turbulence.

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.

New Reduced Two-Time Step Method for Calculating Combustion and Emission Rates of Jet-A and Methane Fuel With and Without Water Injection

NASA Technical Reports Server (NTRS)

Molnar, Melissa; Marek, C. John

2004-01-01

A simplified kinetic scheme for Jet-A, and methane fuels with water injection was developed to be used in numerical combustion codes, such as the National Combustor Code (NCC) or even simple FORTRAN codes that are being developed at Glenn. The two time step method is either an initial time averaged value (step one) or an instantaneous value (step two). The switch is based on the water concentration in moles/cc of 1x10(exp -20). The results presented here results in a correlation that gives the chemical kinetic time as two separate functions. This two step method is used as opposed to a one step time averaged method previously developed to determine the chemical kinetic time with increased accuracy. The first time averaged step is used at the initial times for smaller water concentrations. This gives the average chemical kinetic time as a function of initial overall fuel air ratio, initial water to fuel mass ratio, temperature, and pressure. The second instantaneous step, to be used with higher water concentrations, gives the chemical kinetic time as a function of instantaneous fuel and water mole concentration, pressure and temperature (T4). The simple correlations would then be compared to the turbulent mixing times to determine the limiting properties of the reaction. 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 were then used to calculate the necessary chemical kinetic times. Chemical kinetic time equations for fuel, carbon monoxide and NOx were obtained for Jet-A fuel and methane with and without water injection to water mass loadings of 2/1 water to fuel. A similar correlation was also developed using data from NASA's Chemical Equilibrium Applications (CEA) code to determine the equilibrium concentrations of carbon monoxide and nitrogen oxide as functions of overall equivalence ratio, water to fuel mass ratio, pressure and temperature (T3). The temperature of the gas entering the turbine (T4) was also correlated as a function of the initial combustor temperature (T3), equivalence ratio, water to fuel mass ratio, and pressure.

Kinetic modeling of x-ray laser-driven solid Al plasmas via particle-in-cell simulation

NASA Astrophysics Data System (ADS)

Royle, R.; Sentoku, Y.; Mancini, R. C.; Paraschiv, I.; Johzaki, T.

2017-06-01

Solid-density plasmas driven by intense x-ray free-electron laser (XFEL) radiation are seeded by sources of nonthermal photoelectrons and Auger electrons that ionize and heat the target via collisions. Simulation codes that are commonly used to model such plasmas, such as collisional-radiative (CR) codes, typically assume a Maxwellian distribution and thus instantaneous thermalization of the source electrons. In this study, we present a detailed description and initial applications of a collisional particle-in-cell code, picls, that has been extended with a self-consistent radiation transport model and Monte Carlo models for photoionization and K L L Auger ionization, enabling the fully kinetic simulation of XFEL-driven plasmas. The code is used to simulate two experiments previously performed at the Linac Coherent Light Source investigating XFEL-driven solid-density Al plasmas. It is shown that picls-simulated pulse transmissions using the Ecker-Kröll continuum-lowering model agree much better with measurements than do simulations using the Stewart-Pyatt model. Good quantitative agreement is also found between the time-dependent picls results and those of analogous simulations by the CR code scfly, which was used in the analysis of the experiments to accurately reproduce the observed K α emissions and pulse transmissions. Finally, it is shown that the effects of the nonthermal electrons are negligible for the conditions of the particular experiments under investigation.

Overview of the ArbiTER edge plasma eigenvalue code

NASA Astrophysics Data System (ADS)

Baver, Derek; Myra, James; Umansky, Maxim

2011-10-01

The Arbitrary Topology Equation Reader, or ArbiTER, is a flexible eigenvalue solver that is currently under development for plasma physics applications. The ArbiTER code builds on the equation parser framework of the existing 2DX code, extending it to include a topology parser. This will give the code the capability to model problems with complicated geometries (such as multiple X-points and scrape-off layers) or model equations with arbitrary numbers of dimensions (e.g. for kinetic analysis). In the equation parser framework, model equations are not included in the program's source code. Instead, an input file contains instructions for building a matrix from profile functions and elementary differential operators. The program then executes these instructions in a sequential manner. These instructions may also be translated into analytic form, thus giving the code transparency as well as flexibility. We will present an overview of how the ArbiTER code is to work, as well as preliminary results from early versions of this code. Work supported by the U.S. DOE.

Hybrid model for simulation of plasma jet injection in tokamak

NASA Astrophysics Data System (ADS)

Galkin, Sergei A.; Bogatu, I. N.

2016-10-01

Hybrid kinetic model of plasma treats the ions as kinetic particles and the electrons as charge neutralizing massless fluid. The model is essentially applicable when most of the energy is concentrated in the ions rather than in the electrons, i.e. it is well suited for the high-density hyper-velocity C60 plasma jet. The hybrid model separates the slower ion time scale from the faster electron time scale, which becomes disregardable. That is why hybrid codes consistently outperform the traditional PIC codes in computational efficiency, still resolving kinetic ions effects. We discuss 2D hybrid model and code with exact energy conservation numerical algorithm and present some results of its application to simulation of C60 plasma jet penetration through tokamak-like magnetic barrier. We also examine the 3D model/code extension and its possible applications to tokamak and ionospheric plasmas. The work is supported in part by US DOE DE-SC0015776 Grant.

A numerical investigation of the scale-up effects on flow, heat transfer, and kinetics processes of FCC units.

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

Chang, S. L.

1998-08-25

Fluid Catalytic Cracking (FCC) technology is the most important process used by the refinery industry to convert crude oil to valuable lighter products such as gasoline. Process development is generally very time consuming especially when a small pilot unit is being scaled-up to a large commercial unit because of the lack of information to aide in the design of scaled-up units. Such information can now be obtained by analysis based on the pilot scale measurements and computer simulation that includes controlling physics of the FCC system. A Computational fluid dynamic (CFD) code, ICRKFLO, has been developed at Argonne National Laboratorymore » (ANL) and has been successfully applied to the simulation of catalytic petroleum cracking risers. It employs hybrid hydrodynamic-chemical kinetic coupling techniques, enabling the analysis of an FCC unit with complex chemical reaction sets containing tens or hundreds of subspecies. The code has been continuously validated based on pilot-scale experimental data. It is now being used to investigate the effects of scaled-up FCC units. Among FCC operating conditions, the feed injection conditions are found to have a strong impact on the product yields of scaled-up FCC units. The feed injection conditions appear to affect flow and heat transfer patterns and the interaction of hydrodynamics and cracking kinetics causes the product yields to change accordingly.« less

Kinetic Simulations of Type II Radio Burst Emission Processes

NASA Astrophysics Data System (ADS)

Ganse, U.; Spanier, F. A.; Vainio, R. O.

2011-12-01

The fundamental emission process of Type II Radio Bursts has been under discussion for many decades. While analytic deliberations point to three wave interaction as the source for fundamental and harmonic radio emissions, sparse in-situ observational data and high computational demands for kinetic simulations have not allowed for a definite conclusion to be reached. A popular model puts the radio emission into the foreshock region of a coronal mass ejection's shock front, where shock drift acceleration can create eletrcon beam populations in the otherwise quiescent foreshock plasma. Beam-driven instabilities are then assumed to create waves, forming the starting point of three wave interaction processes. Using our kinetic particle-in-cell code, we have studied a number of emission scenarios based on electron beam populations in a CME foreshock, with focus on wave-interaction microphysics on kinetic scales. The self-consistent, fully kinetic simulations with completely physical mass-ratio show fundamental and harmonic emission of transverse electromagnetic waves and allow for detailled statistical analysis of all contributing wavemodes and their couplings.

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.

Simulation of 2D Kinetic Effects in Plasmas using the Grid Based Continuum Code LOKI

NASA Astrophysics Data System (ADS)

Banks, Jeffrey; Berger, Richard; Chapman, Tom; Brunner, Stephan

2016-10-01

Kinetic simulation of multi-dimensional plasma waves through direct discretization of the Vlasov equation is a useful tool to study many physical interactions and is particularly attractive for situations where minimal fluctuation levels are desired, for instance, when measuring growth rates of plasma wave instabilities. However, direct discretization of phase space can be computationally expensive, and as a result there are few examples of published results using Vlasov codes in more than a single configuration space dimension. In an effort to fill this gap we have developed the Eulerian-based kinetic code LOKI that evolves the Vlasov-Poisson system in 2+2-dimensional phase space. The code is designed to reduce the cost of phase-space computation by using fully 4th order accurate conservative finite differencing, while retaining excellent parallel scalability that efficiently uses large scale computing resources. In this poster I will discuss the algorithms used in the code as well as some aspects of their parallel implementation using MPI. I will also overview simulation results of basic plasma wave instabilities relevant to laser plasma interaction, which have been obtained using the code.

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

Coupled Kinetic-MHD Simulations of Divertor Heat Load with ELM Perturbations

NASA Astrophysics Data System (ADS)

Cummings, Julian; Chang, C. S.; Park, Gunyoung; Sugiyama, Linda; Pankin, Alexei; Klasky, Scott; Podhorszki, Norbert; Docan, Ciprian; Parashar, Manish

2010-11-01

The effect of Type-I ELM activity on divertor plate heat load is a key component of the DOE OFES Joint Research Target milestones for this year. In this talk, we present simulations of kinetic edge physics, ELM activity, and the associated divertor heat loads in which we couple the discrete guiding-center neoclassical transport code XGC0 with the nonlinear extended MHD code M3D using the End-to-end Framework for Fusion Integrated Simulations, or EFFIS. In these coupled simulations, the kinetic code and the MHD code run concurrently on the same massively parallel platform and periodic data exchanges are performed using a memory-to-memory coupling technology provided by EFFIS. The M3D code models the fast ELM event and sends frequent updates of the magnetic field perturbations and electrostatic potential to XGC0, which in turn tracks particle dynamics under the influence of these perturbations and collects divertor particle and energy flux statistics. We describe here how EFFIS technologies facilitate these coupled simulations and discuss results for DIII-D, NSTX and Alcator C-Mod tokamak discharges.

A hybrid gyrokinetic ion and isothermal electron fluid code for astrophysical plasma

NASA Astrophysics Data System (ADS)

Kawazura, Y.; Barnes, M.

2018-05-01

This paper describes a new code for simulating astrophysical plasmas that solves a hybrid model composed of gyrokinetic ions (GKI) and an isothermal electron fluid (ITEF) Schekochihin et al. (2009) [9]. This model captures ion kinetic effects that are important near the ion gyro-radius scale while electron kinetic effects are ordered out by an electron-ion mass ratio expansion. The code is developed by incorporating the ITEF approximation into AstroGK, an Eulerian δf gyrokinetics code specialized to a slab geometry Numata et al. (2010) [41]. The new code treats the linear terms in the ITEF equations implicitly while the nonlinear terms are treated explicitly. We show linear and nonlinear benchmark tests to prove the validity and applicability of the simulation code. Since the fast electron timescale is eliminated by the mass ratio expansion, the Courant-Friedrichs-Lewy condition is much less restrictive than in full gyrokinetic codes; the present hybrid code runs ∼ 2√{mi /me } ∼ 100 times faster than AstroGK with a single ion species and kinetic electrons where mi /me is the ion-electron mass ratio. The improvement of the computational time makes it feasible to execute ion scale gyrokinetic simulations with a high velocity space resolution and to run multiple simulations to determine the dependence of turbulent dynamics on parameters such as electron-ion temperature ratio and plasma beta.

5D Tempest simulations of kinetic edge turbulence

NASA Astrophysics Data System (ADS)

Xu, X. Q.; Xiong, Z.; Cohen, B. I.; Cohen, R. H.; Dorr, M. R.; Hittinger, J. A.; Kerbel, G. D.; Nevins, W. M.; Rognlien, T. D.; Umansky, M. V.; Qin, H.

2006-10-01

Results are presented from the development and application of TEMPEST, a nonlinear five dimensional (3d2v) gyrokinetic continuum code. The simulation results and theoretical analysis include studies of H-mode edge plasma neoclassical transport and turbulence in real divertor geometry and its relationship to plasma flow generation with zero external momentum input, including the important orbit-squeezing effect due to the large electric field flow-shear in the edge. In order to extend the code to 5D, we have formulated a set of fully nonlinear electrostatic gyrokinetic equations and a fully nonlinear gyrokinetic Poisson's equation which is valid for both neoclassical and turbulence simulations. Our 5D gyrokinetic code is built on 4D version of Tempest neoclassical code with extension to a fifth dimension in binormal direction. The code is able to simulate either a full torus or a toroidal segment. Progress on performing 5D turbulence simulations will be reported.

RAMONA-3B application to Browns Ferry ATWS

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

Slovik, G.C.; Neymotin, L.; Cazzoli, E.

1984-01-01

This paper discusses two preliminary MSIV clsoure ATWS calculations done using the RAMONA-3B code and the work being done to create the necessary cross section sets for the Browns Ferry Unit 1 reactor. The RAMONA-3B code employs a three-dimensional neutron kinetics model coupled with one-dimensional, four equation, nonhomogeneous, nonequilibrium thermal hydraulics. To be compatible with 3-D neutron kinetics, the code uses parallel coolant channels in the core. It also includes a boron transport model and all necessary BWR components such as jet pump, recirculation pump, steam separator, steamline with safety and relief valves, main steam isolation valve, turbine stop valve,more » and turbine bypass valve. A summary of RAMONA-3B neutron kinetics and thermal hydraulics models is presented in the Appendix.« less

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.

The MCUCN simulation code for ultracold neutron physics

NASA Astrophysics Data System (ADS)

Zsigmond, G.

2018-02-01

Ultracold neutrons (UCN) have very low kinetic energies 0-300 neV, thereby can be stored in specific material or magnetic confinements for many hundreds of seconds. This makes them a very useful tool in probing fundamental symmetries of nature (for instance charge-parity violation by neutron electric dipole moment experiments) and contributing important parameters for the Big Bang nucleosynthesis (neutron lifetime measurements). Improved precision experiments are in construction at new and planned UCN sources around the world. MC simulations play an important role in the optimization of such systems with a large number of parameters, but also in the estimation of systematic effects, in benchmarking of analysis codes, or as part of the analysis. The MCUCN code written at PSI has been extensively used for the optimization of the UCN source optics and in the optimization and analysis of (test) experiments within the nEDM project based at PSI. In this paper we present the main features of MCUCN and interesting benchmark and application examples.

Estimating the kinetic parameters of activated sludge storage using weighted non-linear least-squares and accelerating genetic algorithm.

PubMed

Fang, Fang; Ni, Bing-Jie; Yu, Han-Qing

2009-06-01

In this study, weighted non-linear least-squares analysis and accelerating genetic algorithm are integrated to estimate the kinetic parameters of substrate consumption and storage product formation of activated sludge. A storage product formation equation is developed and used to construct the objective function for the determination of its production kinetics. The weighted least-squares analysis is employed to calculate the differences in the storage product concentration between the model predictions and the experimental data as the sum of squared weighted errors. The kinetic parameters for the substrate consumption and the storage product formation are estimated to be the maximum heterotrophic growth rate of 0.121/h, the yield coefficient of 0.44 mg CODX/mg CODS (COD, chemical oxygen demand) and the substrate half saturation constant of 16.9 mg/L, respectively, by minimizing the objective function using a real-coding-based accelerating genetic algorithm. Also, the fraction of substrate electrons diverted to the storage product formation is estimated to be 0.43 mg CODSTO/mg CODS. The validity of our approach is confirmed by the results of independent tests and the kinetic parameter values reported in literature, suggesting that this approach could be useful to evaluate the product formation kinetics of mixed cultures like activated sludge. More importantly, as this integrated approach could estimate the kinetic parameters rapidly and accurately, it could be applied to other biological processes.

Development of a model and computer code to describe solar grade silicon production processes

NASA Technical Reports Server (NTRS)

Gould, R. K.; Srivastava, R.

1979-01-01

Two computer codes were developed for describing flow reactors in which high purity, solar grade silicon is produced via reduction of gaseous silicon halides. The first is the CHEMPART code, an axisymmetric, marching code which treats two phase flows with models describing detailed gas-phase chemical kinetics, particle formation, and particle growth. It can be used to described flow reactors in which reactants, mix, react, and form a particulate phase. Detailed radial gas-phase composition, temperature, velocity, and particle size distribution profiles are computed. Also, deposition of heat, momentum, and mass (either particulate or vapor) on reactor walls is described. The second code is a modified version of the GENMIX boundary layer code which is used to compute rates of heat, momentum, and mass transfer to the reactor walls. This code lacks the detailed chemical kinetics and particle handling features of the CHEMPART code but has the virtue of running much more rapidly than CHEMPART, while treating the phenomena occurring in the boundary layer in more detail.

Kinetic Monte Carlo simulation of dopant-defect systems under submicrosecond laser thermal processes

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

Fisicaro, G.; Pelaz, Lourdes; Lopez, P.

2012-11-06

An innovative Kinetic Monte Carlo (KMC) code has been developed, which rules the post-implant kinetics of the defects system in the extremely far-from-the equilibrium conditions caused by the laser irradiation close to the liquid-solid interface. It considers defect diffusion, annihilation and clustering. The code properly implements, consistently to the stochastic formalism, the fast varying local event rates related to the thermal field T(r,t) evolution. This feature of our numerical method represents an important advancement with respect to current state of the art KMC codes. The reduction of the implantation damage and its reorganization in defect aggregates are studied as amore » function of the process conditions. Phosphorus activation efficiency, experimentally determined in similar conditions, has been related to the emerging damage scenario.« less

Simulations of 4D edge transport and dynamics using the TEMPEST gyro-kinetic code

NASA Astrophysics Data System (ADS)

Rognlien, T. D.; Cohen, B. I.; Cohen, R. H.; Dorr, M. R.; Hittinger, J. A. F.; Kerbel, G. D.; Nevins, W. M.; Xiong, Z.; Xu, X. Q.

2006-10-01

Simulation results are presented for tokamak edge plasmas with a focus on the 4D (2r,2v) option of the TEMPEST continuum gyro-kinetic code. A detailed description of a variety of kinetic simulations is reported, including neoclassical radial transport from Coulomb collisions, electric field generation, dynamic response to perturbations by geodesic acoustic modes, and parallel transport on open magnetic-field lines. Comparison is made between the characteristics of the plasma solutions on closed and open magnetic-field line regions separated by a magnetic separatrix, and simple physical models are used to qualitatively explain the differences observed in mean flow and electric-field generation. The status of extending the simulations to 5D turbulence will be summarized. The code structure used in this ongoing project is also briefly described, together with future plans.

Tools for Designing and Analyzing Structures

NASA Technical Reports Server (NTRS)

Luz, Paul L.

2005-01-01

Structural Design and Analysis Toolset is a collection of approximately 26 Microsoft Excel spreadsheet programs, each of which performs calculations within a different subdiscipline of structural design and analysis. These programs present input and output data in user-friendly, menu-driven formats. Although these programs cannot solve complex cases like those treated by larger finite element codes, these programs do yield quick solutions to numerous common problems more rapidly than the finite element codes, thereby making it possible to quickly perform multiple preliminary analyses - e.g., to establish approximate limits prior to detailed analyses by the larger finite element codes. These programs perform different types of calculations, as follows: 1. determination of geometric properties for a variety of standard structural components; 2. analysis of static, vibrational, and thermal- gradient loads and deflections in certain structures (mostly beams and, in the case of thermal-gradients, mirrors); 3. kinetic energies of fans; 4. detailed analysis of stress and buckling in beams, plates, columns, and a variety of shell structures; and 5. temperature dependent properties of materials, including figures of merit that characterize strength, stiffness, and deformation response to thermal gradients

ALESEP. Part 2: A computer program for the analysis of leading edge separation bubbles on infinite swept wings

NASA Technical Reports Server (NTRS)

Davis, R. L.

1986-01-01

A program called ALESEP is presented for the analysis of the inviscid-viscous interaction which occurs due to the presence of a closed laminar-transitional separation bubble on an airfoil or infinite swept wing. The ALESEP code provides an iterative solution of the boundary layer equations expressed in an inverse formulation coupled to a Cauchy integral representation of the inviscid flow. This interaction analysis is treated as a local perturbation to a known solution obtained from a global airfoil analysis; hence, part of the required input to the ALESEP code are the reference displacement thickness and tangential velocity distributions. Special windward differencing may be used in the reversed flow regions of the separation bubble to accurately account for the flow direction in the discretization of the streamwise convection of momentum. The ALESEP code contains a forced transition model based on a streamwise intermittency function, a natural transition model based on a solution of the integral form of the turbulent kinetic energy equation, and an empirical natural transition model.

Developmental assessment of the Fort St. Vrain version of the Composite HTGR Analysis Program (CHAP-2)

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

Stroh, K.R.

1980-01-01

The Composite HTGR Analysis Program (CHAP) consists of a model-independent systems analysis mainframe named LASAN and model-dependent linked code modules, each representing a component, subsystem, or phenomenon of an HTGR plant. The Fort St. Vrain (FSV) version (CHAP-2) includes 21 coded modules that model the neutron kinetics and thermal response of the core; the thermal-hydraulics of the reactor primary coolant system, secondary steam supply system, and balance-of-plant; the actions of the control system and plant protection system; the response of the reactor building; and the relative hazard resulting from fuel particle failure. FSV steady-state and transient plant data are beingmore » used to partially verify the component modeling and dynamic smulation techniques used to predict plant response to postulated accident sequences.« less

The kinetics of aerosol particle formation and removal in NPP severe accidents

NASA Astrophysics Data System (ADS)

Zatevakhin, Mikhail A.; Arefiev, Valentin K.; Semashko, Sergey E.; Dolganov, Rostislav A.

2016-06-01

Severe Nuclear Power Plant (NPP) accidents are accompanied by release of a massive amount of energy, radioactive products and hydrogen into the atmosphere of the NPP containment. A valid estimation of consequences of such accidents can only be carried out through the use of the integrated codes comprising a description of the basic processes which determine the consequences. A brief description of a coupled aerosol and thermal-hydraulic code to be used for the calculation of the aerosol kinetics within the NPP containment in case of a severe accident is given. The code comprises a KIN aerosol unit integrated into the KUPOL-M thermal-hydraulic code. Some features of aerosol behavior in severe NPP accidents are briefly described.

The kinetics of aerosol particle formation and removal in NPP severe accidents

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

Zatevakhin, Mikhail A.; Arefiev, Valentin K.; Semashko, Sergey E.

2016-06-08

Severe Nuclear Power Plant (NPP) accidents are accompanied by release of a massive amount of energy, radioactive products and hydrogen into the atmosphere of the NPP containment. A valid estimation of consequences of such accidents can only be carried out through the use of the integrated codes comprising a description of the basic processes which determine the consequences. A brief description of a coupled aerosol and thermal–hydraulic code to be used for the calculation of the aerosol kinetics within the NPP containment in case of a severe accident is given. The code comprises a KIN aerosol unit integrated into themore » KUPOL-M thermal–hydraulic code. Some features of aerosol behavior in severe NPP accidents are briefly described.« less

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.

Duct flow nonuniformities for Space Shuttle Main Engine (SSME)

NASA Technical Reports Server (NTRS)

1987-01-01

A three-duct Space Shuttle Main Engine (SSME) Hot Gas Manifold geometry code was developed for use. The methodology of the program is described, recommendations on its implementation made, and an input guide, input deck listing, and a source code listing provided. The code listing is strewn with an abundance of comments to assist the user in following its development and logic. A working source deck will be provided. A thorough analysis was made of the proper boundary conditions and chemistry kinetics necessary for an accurate computational analysis of the flow environment in the SSME fuel side preburner chamber during the initial startup transient. Pertinent results were presented to facilitate incorporation of these findings into an appropriate CFD code. The computation must be a turbulent computation, since the flow field turbulent mixing will have a profound effect on the chemistry. Because of the additional equations demanded by the chemistry model it is recommended that for expediency a simple algebraic mixing length model be adopted. Performing this computation for all or selected time intervals of the startup time will require an abundance of computer CPU time regardless of the specific CFD code selected.

Real Time Computation of Kinetic Constraints to Support Equilibrium Reconstruction

NASA Astrophysics Data System (ADS)

Eggert, W. J.; Kolemen, E.; Eldon, D.

2016-10-01

A new method for quickly and automatically applying kinetic constraints to EFIT equilibrium reconstructions using readily available data is presented. The ultimate goal is to produce kinetic equilibrium reconstructions in real time and use them to constrain the DCON stability code as part of a disruption avoidance scheme. A first effort presented here replaces CPU-time expensive modules, such as the fast ion pressure profile calculation, with a simplified model. We show with a DIII-D database analysis that we can achieve reasonable predictions for selected applications by modeling the fast ion pressure profile and determining the fit parameters as functions of easily measured quantities including neutron rate and electron temperature on axis. Secondly, we present a strategy for treating Thomson scattering and Charge Exchange Recombination data to automatically form constraints for a kinetic equilibrium reconstruction, a process that historically was performed by hand. Work supported by US DOE DE-AC02-09CH11466 and DE-FC02-04ER54698.

Alfven resonance mode conversion in the Phaedrus-T current drive experiments: Modelling and density fluctuations measurements

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

Vukovic, M.; Harper, M.; Breun, R.

1995-12-31

Current drive experiments on the Phaedrus-T tokamak performed with a low field side two-strap fast wave antenna at frequencies below {omega}{sub cH} show loop volt drops of up to 30% with strap phasing (0, {pi}/2). RF induced density fluctuations in the plasma core have also been observed with a microwave reflectometer. It is believed that they are caused by kinetic Alfven waves generated by mode conversion of fast waves at the Alfven resonance. Correlation of the observed density fluctuations with the magnitude of the {Delta}V{sub loop} suggest that the {Delta}V{sub loop} is attributable to current drive/heating due to mode convertedmore » kinetic Alfven waves. The toroidal cold plasma wave code LION is used to model the Alfven resonance mode conversion surfaces in the experiments while the cylindrical hot plasma kinetic wave code ISMENE is used to model the behavior of kinetic Alfven waves at the Alfven resonance location. Initial results obtained from limited density, magnetic field, antenna phase, and impurity scans show good agreement between the RF induced density fluctuations and the predicted behavior of the kinetic Alfven waves. Detailed comparisons between the density fluctuations and the code predictions are presented.« less

Comparison of numerical techniques for integration of stiff ordinary differential equations arising in combustion chemistry

NASA Technical Reports Server (NTRS)

Radhakrishnan, K.

1984-01-01

The efficiency and accuracy of several algorithms recently developed for the efficient numerical integration of stiff ordinary differential equations are compared. The methods examined include two general-purpose codes, EPISODE and LSODE, and three codes (CHEMEQ, CREK1D, and GCKP84) developed specifically to integrate chemical kinetic rate equations. The codes are applied to two test problems drawn from combustion kinetics. The comparisons show that LSODE is the fastest code currently available for the integration of combustion kinetic rate equations. An important finding is that an interactive solution of the algebraic energy conservation equation to compute the temperature does not result in significant errors. In addition, this method is more efficient than evaluating the temperature by integrating its time derivative. Significant reductions in computational work are realized by updating the rate constants (k = at(supra N) N exp(-E/RT) only when the temperature change exceeds an amount delta T that is problem dependent. An approximate expression for the automatic evaluation of delta T is derived and is shown to result in increased efficiency.

CO2 laser modeling

NASA Technical Reports Server (NTRS)

Johnson, Barry

1992-01-01

The topics covered include the following: (1) CO2 laser kinetics modeling; (2) gas lifetimes in pulsed CO2 lasers; (3) frequency chirp and laser pulse spectral analysis; (4) LAWS A' Design Study; and (5) discharge circuit components for LAWS. The appendices include LAWS Memos, computer modeling of pulsed CO2 lasers for lidar applications, discharge circuit considerations for pulsed CO2 lidars, and presentation made at the Code RC Review.

Development and Demonstration of a Computational Tool for the Analysis of Particle Vitiation Effects in Hypersonic Propulsion Test Facilities

NASA Technical Reports Server (NTRS)

Perkins, Hugh Douglas

2010-01-01

In order to improve the understanding of particle vitiation effects in hypersonic propulsion test facilities, a quasi-one dimensional numerical tool was developed to efficiently model reacting particle-gas flows over a wide range of conditions. Features of this code include gas-phase finite-rate kinetics, a global porous-particle combustion model, mass, momentum and energy interactions between phases, and subsonic and supersonic particle drag and heat transfer models. The basic capabilities of this tool were validated against available data or other validated codes. To demonstrate the capabilities of the code a series of computations were performed for a model hypersonic propulsion test facility and scramjet. Parameters studied were simulated flight Mach number, particle size, particle mass fraction and particle material.

Modeling anomalous radial transport in kinetic transport codes

NASA Astrophysics Data System (ADS)

Bodi, K.; Krasheninnikov, S. I.; Cohen, R. H.; Rognlien, T. D.

2009-11-01

Anomalous transport is typically the dominant component of the radial transport in magnetically confined plasmas, where the physical origin of this transport is believed to be plasma turbulence. A model is presented for anomalous transport that can be used in continuum kinetic edge codes like TEMPEST, NEO and the next-generation code being developed by the Edge Simulation Laboratory. The model can also be adapted to particle-based codes. It is demonstrated that the model with a velocity-dependent diffusion and convection terms can match a diagonal gradient-driven transport matrix as found in contemporary fluid codes, but can also include off-diagonal effects. The anomalous transport model is also combined with particle drifts and a particle/energy-conserving Krook collision operator to study possible synergistic effects with neoclassical transport. For the latter study, a velocity-independent anomalous diffusion coefficient is used to mimic the effect of long-wavelength ExB turbulence.

A velocity-dependent anomalous radial transport model for (2-D, 2-V) kinetic transport codes

NASA Astrophysics Data System (ADS)

Bodi, Kowsik; Krasheninnikov, Sergei; Cohen, Ron; Rognlien, Tom

2008-11-01

Plasma turbulence constitutes a significant part of radial plasma transport in magnetically confined plasmas. This turbulent transport is modeled in the form of anomalous convection and diffusion coefficients in fluid transport codes. There is a need to model the same in continuum kinetic edge codes [such as the (2-D, 2-V) transport version of TEMPEST, NEO, and the code being developed by the Edge Simulation Laboratory] with non-Maxwellian distributions. We present an anomalous transport model with velocity-dependent convection and diffusion coefficients leading to a diagonal transport matrix similar to that used in contemporary fluid transport models (e.g., UEDGE). Also presented are results of simulations corresponding to radial transport due to long-wavelength ExB turbulence using a velocity-independent diffusion coefficient. A BGK collision model is used to enable comparison with fluid transport codes.

Transport and equilibrium in field-reversed mirrors

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

Boyd, J.K.

Two plasma models relevant to compact torus research have been developed to study transport and equilibrium in field reversed mirrors. In the first model for small Larmor radius and large collision frequency, the plasma is described as an adiabatic hydromagnetic fluid. In the second model for large Larmor radius and small collision frequency, a kinetic theory description has been developed. Various aspects of the two models have been studied in five computer codes ADB, AV, NEO, OHK, RES. The ADB code computes two dimensional equilibrium and one dimensional transport in a flux coordinate. The AV code calculates orbit average integralsmore » in a harmonic oscillator potential. The NEO code follows particle trajectories in a Hill's vortex magnetic field to study stochasticity, invariants of the motion, and orbit average formulas. The OHK code displays analytic psi(r), B/sub Z/(r), phi(r), E/sub r/(r) formulas developed for the kinetic theory description. The RES code calculates resonance curves to consider overlap regions relevant to stochastic orbit behavior.« less

Four-Dimensional Continuum Gyrokinetic Code: Neoclassical Simulation of Fusion Edge Plasmas

NASA Astrophysics Data System (ADS)

Xu, X. Q.

2005-10-01

We are developing a continuum gyrokinetic code, TEMPEST, to simulate edge plasmas. Our code represents velocity space via a grid in equilibrium energy and magnetic moment variables, and configuration space via poloidal magnetic flux and poloidal angle. The geometry is that of a fully diverted tokamak (single or double null) and so includes boundary conditions for both closed magnetic flux surfaces and open field lines. The 4-dimensional code includes kinetic electrons and ions, and electrostatic field-solver options, and simulates neoclassical transport. The present implementation is a Method of Lines approach where spatial finite-differences (higher order upwinding) and implicit time advancement are used. We present results of initial verification and validation studies: transition from collisional to collisionless limits of parallel end-loss in the scrape-off layer, self-consistent electric field, and the effect of the real X-point geometry and edge plasma conditions on the standard neoclassical theory, including a comparison of our 4D code with other kinetic neoclassical codes and experiments.

Neoclassical toroidal viscosity in perturbed equilibria with general tokamak geometry

NASA Astrophysics Data System (ADS)

Logan, Nikolas C.; Park, Jong-Kyu; Kim, Kimin; Wang, Zhirui; Berkery, John W.

2013-12-01

This paper presents a calculation of neoclassical toroidal viscous torque independent of large-aspect-ratio expansions across kinetic regimes. The Perturbed Equilibrium Nonambipolar Transport (PENT) code was developed for this purpose, and is compared to previous combined regime models as well as regime specific limits and a drift kinetic δf guiding center code. It is shown that retaining general expressions, without circular large-aspect-ratio or other orbit approximations, can be important at experimentally relevant aspect ratio and shaping. The superbanana plateau, a kinetic resonance effect recently recognized for its relevance to ITER, is recovered by the PENT calculations and shown to require highly accurate treatment of geometric effects.

Implicit SPH v. 1.0

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

Kim, Kyungjoo; Parks, Michael L.; Perego, Mauro

2016-11-09

ISPH code is developed to solve multi-physics meso-scale flow problems using implicit SPH method. In particular, the code can provides solutions for incompressible, multi phase flow and electro-kinetic flows.

Analytical solutions for coagulation and condensation kinetics of composite particles

NASA Astrophysics Data System (ADS)

Piskunov, Vladimir N.

2013-04-01

The processes of composite particles formation consisting of a mixture of different materials are essential for many practical problems: for analysis of the consequences of accidental releases in atmosphere; for simulation of precipitation formation in clouds; for description of multi-phase processes in chemical reactors and industrial facilities. Computer codes developed for numerical simulation of these processes require optimization of computational methods and verification of numerical programs. Kinetic equations of composite particle formation are given in this work in a concise form (impurity integrated). Coagulation, condensation and external sources associated with nucleation are taken into account. Analytical solutions were obtained in a number of model cases. The general laws for fraction redistribution of impurities were defined. The results can be applied to develop numerical algorithms considerably reducing the simulation effort, as well as to verify the numerical programs for calculation of the formation kinetics of composite particles in the problems of practical importance.

Nuclear Engineering Computer Modules: Reactor Dynamics, RD-1 and RD-2.

ERIC Educational Resources Information Center

Onega, Ronald J.

The objective of the Reactor Dynamics Module, RD-1, is to obtain the kinetics equation without feedback and solve the kinetics equations numerically for one to six delayed neutron groups for time varying reactivity insertions. The computer code FUMOKI (Fundamental Mode Kinetics) will calculate the power as a function of time for either uranium or…

Dependence of Edge Profiles and Stability on Neutral Beam Power in NSTX

NASA Astrophysics Data System (ADS)

Travis, P.; Canal, G. P.; Osborne, T. H.; Maingi, R.; Sabbagh, S. A.; NSTX-U Team

2016-10-01

Studying the effect of neutral beam injected (NBI) power on edge plasma profiles and magnetohydrodynamic (MHD) stability is central to the understanding of edge-localized modes (ELMs). Higher heating power should quicken the development of pressure and current-driven peeling-ballooning modes. NSTX ELMy H-mode discharges with NBI power of 4, 5 and 6 MW were analyzed with a python-based set of analysis tools that fit plasma profiles, compute kinetic equilibria, and evaluate the MHD stability with the code ELITE. Electron density and temperature from Thomson scattering measurements, and ion density, temperature, and rotation from Charge Exchange Recombination Spectroscopy were inputs to the kinetic equilibrium fits. The power scan provides an opportunity to compare the stability calculations from the ELITE (ideal) and M3D-C1 (resistive) codes. Preliminary analysis shows that edge pressure profiles for the 5 and 6 MW discharges are comparable, suggesting they both reach a stability boundary. The 4 MW case shows lower edge pressure, which is likely limited by edge transport below the edge stability boundary. This work was supported in part by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists (WDTS) under the Science Undergraduate Laboratory Internship (SULI) program.

RTM user's guide

NASA Technical Reports Server (NTRS)

Claus, Steven J.; Loos, Alfred C.

1989-01-01

RTM is a FORTRAN '77 computer code which simulates the infiltration of textile reinforcements and the kinetics of thermosetting polymer resin systems. The computer code is based on the process simulation model developed by the author. The compaction of dry, woven textile composites is simulated to describe the increase in fiber volume fraction with increasing compaction pressure. Infiltration is assumed to follow D'Arcy's law for Newtonian viscous fluids. The chemical changes which occur in the resin during processing are simulated with a thermo-kinetics model. The computer code is discussed on the basis of the required input data, output files and some comments on how to interpret the results. An example problem is solved and a complete listing is included.

RAMONA-4B a computer code with three-dimensional neutron kinetics for BWR and SBWR system transient - user`s manual

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

Rohatgi, U.S.; Cheng, H.S.; Khan, H.J.

This document is the User`s Manual for the Boiling Water Reactor (BWR), and Simplified Boiling Water Reactor (SBWR) systems transient code RAMONA-4B. The code uses a three-dimensional neutron-kinetics model coupled with a multichannel, nonequilibrium, drift-flux, phase-flow model of the thermal hydraulics of the reactor vessel. The code is designed to analyze a wide spectrum of BWR core and system transients. Chapter 1 gives an overview of the code`s capabilities and limitations; Chapter 2 describes the code`s structure, lists major subroutines, and discusses the computer requirements. Chapter 3 is on code, auxillary codes, and instructions for running RAMONA-4B on Sun SPARCmore » and IBM Workstations. Chapter 4 contains component descriptions and detailed card-by-card input instructions. Chapter 5 provides samples of the tabulated output for the steady-state and transient calculations and discusses the plotting procedures for the steady-state and transient calculations. Three appendices contain important user and programmer information: lists of plot variables (Appendix A) listings of input deck for sample problem (Appendix B), and a description of the plotting program PAD (Appendix C). 24 refs., 18 figs., 11 tabs.« less

Sensible Heat Flux Related to Variations in Atmospheric Turbulence Kinetic Energy on a Sandy Beach

DTIC Science & Technology

2017-06-01

FLUX RELATED TO VARIATIONS IN ATMOSPHERIC TURBULENCE KINETIC ENERGY ON A SANDY BEACH by Jessica S. Koscinski June 2017 Thesis Advisor...KINETIC ENERGY ON A SANDY BEACH 5. FUNDING NUMBERS 6. AUTHOR(S) Jessica S. Koscinski 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Naval...Sensible heat flux, turbulence kinetic energy , surf zone 15. NUMBER OF PAGES 57 16. PRICE CODE 17. SECURITY CLASSIFICATION OF REPORT

Collisional tests and an extension of the TEMPEST continuum gyrokinetic code

NASA Astrophysics Data System (ADS)

Cohen, R. H.; Dorr, M.; Hittinger, J.; Kerbel, G.; Nevins, W. M.; Rognlien, T.; Xiong, Z.; Xu, X. Q.

2006-04-01

An important requirement of a kinetic code for edge plasmas is the ability to accurately treat the effect of colllisions over a broad range of collisionalities. To test the interaction of collisions and parallel streaming, TEMPEST has been compared with published analytic and numerical (Monte Carlo, bounce-averaged Fokker-Planck) results for endloss of particles confined by combined electrostatic and magnetic wells. Good agreement is found over a wide range of collisionality, confining potential and mirror ratio, and the required velocity space resolution is modest. We also describe progress toward extension of (4-dimensional) TEMPEST into a ``kinetic edge transport code'' (a kinetic counterpart of UEDGE). The extension includes averaging of the gyrokinetic equations over fast timescales and approximating the averaged quadratic terms by diffusion terms which respect the boundaries of inaccessable regions in phase space. F. Najmabadi, R.W. Conn and R.H. Cohen, Nucl. Fusion 24, 75 (1984); T.D. Rognlien and T.A. Cutler, Nucl. Fusion 20, 1003 (1980).

Comparisons of time explicit hybrid kinetic-fluid code Architect for Plasma Wakefield Acceleration with a full PIC code

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

Massimo, F., E-mail: francesco.massimo@ensta-paristech.fr; Dipartimento SBAI, Università di Roma “La Sapienza“, Via A. Scarpa 14, 00161 Roma; Atzeni, S.

Architect, a time explicit hybrid code designed to perform quick simulations for electron driven plasma wakefield acceleration, is described. In order to obtain beam quality acceptable for applications, control of the beam-plasma-dynamics is necessary. Particle in Cell (PIC) codes represent the state-of-the-art technique to investigate the underlying physics and possible experimental scenarios; however PIC codes demand the necessity of heavy computational resources. Architect code substantially reduces the need for computational resources by using a hybrid approach: relativistic electron bunches are treated kinetically as in a PIC code and the background plasma as a fluid. Cylindrical symmetry is assumed for themore » solution of the electromagnetic fields and fluid equations. In this paper both the underlying algorithms as well as a comparison with a fully three dimensional particle in cell code are reported. The comparison highlights the good agreement between the two models up to the weakly non-linear regimes. In highly non-linear regimes the two models only disagree in a localized region, where the plasma electrons expelled by the bunch close up at the end of the first plasma oscillation.« less

Analysis of Radiation Effects in Silicon using Kinetic Monte Carlo Methods

DOE PAGES

Hehr, Brian Douglas

2014-11-25

The transient degradation of semiconductor device performance under irradiation has long been an issue of concern. Neutron irradiation can instigate the formation of quasi-stable defect structures, thereby introducing new energy levels into the bandgap that alter carrier lifetimes and give rise to such phenomena as gain degradation in bipolar junction transistors. Normally, the initial defect formation phase is followed by a recovery phase in which defect-defect or defect-dopant interactions modify the characteristics of the damaged structure. A kinetic Monte Carlo (KMC) code has been developed to model both thermal and carrier injection annealing of initial defect structures in semiconductor materials.more » The code is employed to investigate annealing in electron-irradiated, p-type silicon as well as the recovery of base current in silicon transistors bombarded with neutrons at the Los Alamos Neutron Science Center (LANSCE) “Blue Room” facility. Our results reveal that KMC calculations agree well with these experiments once adjustments are made, within the appropriate uncertainty bounds, to some of the sensitive defect parameters.« less

APOLLO: A computer program for the calculation of chemical equilibrium and reaction kinetics of chemical systems

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

Nguyen, H.D.

1991-11-01

Several of the technologies being evaluated for the treatment of waste material involve chemical reactions. Our example is the in situ vitrification (ISV) process where electrical energy is used to melt soil and waste into a ``glass like`` material that immobilizes and encapsulates any residual waste. During the ISV process, various chemical reactions may occur that produce significant amounts of products which must be contained and treated. The APOLLO program was developed to assist in predicting the composition of the gases that are formed. Although the development of this program was directed toward ISV applications, it should be applicable tomore » other technologies where chemical reactions are of interest. This document presents the mathematical methodology of the APOLLO computer code. APOLLO is a computer code that calculates the products of both equilibrium and kinetic chemical reactions. The current version, written in FORTRAN, is readily adaptable to existing transport programs designed for the analysis of chemically reacting flow systems. Separate subroutines EQREACT and KIREACT for equilibrium ad kinetic chemistry respectively have been developed. A full detailed description of the numerical techniques used, which include both Lagrange multiplies and a third-order integrating scheme is presented. Sample test problems are presented and the results are in excellent agreement with those reported in the literature.« less

APOLLO: A computer program for the calculation of chemical equilibrium and reaction kinetics of chemical systems

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

Nguyen, H.D.

1991-11-01

Several of the technologies being evaluated for the treatment of waste material involve chemical reactions. Our example is the in situ vitrification (ISV) process where electrical energy is used to melt soil and waste into a glass like'' material that immobilizes and encapsulates any residual waste. During the ISV process, various chemical reactions may occur that produce significant amounts of products which must be contained and treated. The APOLLO program was developed to assist in predicting the composition of the gases that are formed. Although the development of this program was directed toward ISV applications, it should be applicable tomore » other technologies where chemical reactions are of interest. This document presents the mathematical methodology of the APOLLO computer code. APOLLO is a computer code that calculates the products of both equilibrium and kinetic chemical reactions. The current version, written in FORTRAN, is readily adaptable to existing transport programs designed for the analysis of chemically reacting flow systems. Separate subroutines EQREACT and KIREACT for equilibrium ad kinetic chemistry respectively have been developed. A full detailed description of the numerical techniques used, which include both Lagrange multiplies and a third-order integrating scheme is presented. Sample test problems are presented and the results are in excellent agreement with those reported in the literature.« less

Sensitivity of Combustion-Acoustic Instabilities to Boundary Conditions for Premixed Gas Turbine Combustors

NASA Technical Reports Server (NTRS)

Darling, Douglas; Radhakrishnan, Krishnan; Oyediran, Ayo

1995-01-01

Premixed combustors, which are being considered for low NOx engines, are susceptible to instabilities due to feedback between pressure perturbations and combustion. This feedback can cause damaging mechanical vibrations of the system as well as degrade the emissions characteristics and combustion efficiency. In a lean combustor instabilities can also lead to blowout. A model was developed to perform linear combustion-acoustic stability analysis using detailed chemical kinetic mechanisms. The Lewis Kinetics and Sensitivity Analysis Code, LSENS, was used to calculate the sensitivities of the heat release rate to perturbations in density and temperature. In the present work, an assumption was made that the mean flow velocity was small relative to the speed of sound. Results of this model showed the regions of growth of perturbations to be most sensitive to the reflectivity of the boundary when reflectivities were close to unity.

Kinetic Simulation and Energetic Neutral Atom Imaging of the Magnetosphere

NASA Technical Reports Server (NTRS)

Fok, Mei-Ching H.

2011-01-01

Advanced simulation tools and measurement techniques have been developed to study the dynamic magnetosphere and its response to drivers in the solar wind. The Comprehensive Ring Current Model (CRCM) is a kinetic code that solves the 3D distribution in space, energy and pitch-angle information of energetic ions and electrons. Energetic Neutral Atom (ENA) imagers have been carried in past and current satellite missions. Global morphology of energetic ions were revealed by the observed ENA images. We have combined simulation and ENA analysis techniques to study the development of ring current ions during magnetic storms and substorms. We identify the timing and location of particle injection and loss. We examine the evolution of ion energy and pitch-angle distribution during different phases of a storm. In this talk we will discuss the findings from our ring current studies and how our simulation and ENA analysis tools can be applied to the upcoming TRIO-CINAMA mission.

Center for Extended Magnetohydrodynamics Modeling - Final Technical Report

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

Parker, Scott

This project funding supported approximately 74 percent of a Ph.D. graduate student, not including costs of travel and supplies. We had a highly successful research project including the development of a second-order implicit electromagnetic kinetic ion hybrid model [Cheng 2013, Sturdevant 2016], direct comparisons with the extended MHD NIMROD code and kinetic simulation [Schnack 2013], modeling of slab tearing modes using the fully kinetic ion hybrid model and finally, modeling global tearing modes in cylindrical geometry using gyrokinetic simulation [Chen 2015, Chen 2016]. We developed an electromagnetic second-order implicit kinetic ion fluid electron hybrid model [Cheng 2013]. As a firstmore » step, we assumed isothermal electrons, but have included drift-kinetic electrons in similar models [Chen 2011]. We used this simulation to study the nonlinear evolution of the tearing mode in slab geometry, including nonlinear evolution and saturation [Cheng 2013]. Later, we compared this model directly to extended MHD calculations using the NIMROD code [Schnack 2013]. In this study, we investigated the ion-temperature-gradient instability with an extended MHD code for the first time and got reasonable agreement with the kinetic calculation in terms of linear frequency, growth rate and mode structure. We then extended this model to include orbit averaging and sub-cycling of the ions and compared directly to gyrokinetic theory [Sturdevant 2016]. This work was highlighted in an Invited Talk at the International Conference on the Numerical Simulation of Plasmas in 2015. The orbit averaging sub-cycling multi-scale algorithm is amenable to hybrid architectures with GPUS or math co-processors. Additionally, our participation in the Center for Extend Magnetohydrodynamics motivated our research on developing the capability for gyrokinetic simulation to model a global tearing mode. We did this in cylindrical geometry where the results could be benchmarked with existing eigenmode calculations. First, we developed a gyrokinetic code capable of simulating long wavelengths using a fluid electron model [Chen 2015]. We benchmarked this code with an eigenmode calculation. Besides having to rewrite the field solver due to the breakdown in the gyrokinetic ordering for long wavelengths, very high radial resolution was required. We developed a technique where we used the solution from the eigenmode solver to specify radial boundary conditions allowing for a very high radial resolution of the inner solution. Using this technique enabled us to use our direct algorithm with gyrokinetic ions and drift kinetic electrons [Chen 2016]. This work was highlighted in an Invited Talk at the American Physical Society - Division of Plasma Physics in 2015.« less

Kinetic Simulations of Plasma Energization and Particle Acceleration in Interacting Magnetic Flux Ropes

NASA Astrophysics Data System (ADS)

Du, S.; Guo, F.; Zank, G. P.; Li, X.; Stanier, A.

2017-12-01

The interaction between magnetic flux ropes has been suggested as a process that leads to efficient plasma energization and particle acceleration (e.g., Drake et al. 2013; Zank et al. 2014). However, the underlying plasma dynamics and acceleration mechanisms are subject to examination of numerical simulations. As a first step of this effort, we carry out 2D fully kinetic simulations using the VPIC code to study the plasma energization and particle acceleration during coalescence of two magnetic flux ropes. Our analysis shows that the reconnection electric field and compression effect are important in plasma energization. The results may help understand the energization process associated with magnetic flux ropes frequently observed in the solar wind near the heliospheric current sheet.

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.

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

Kinetic neoclassical calculations of impurity radiation profiles

DOE PAGES

Stotler, D. P.; Battaglia, D. J.; Hager, R.; ...

2016-12-30

Modifications of the drift-kinetic transport code XGC0 to include the transport, ionization, and recombination of individual charge states, as well as the associated radiation, are described. The code is first applied to a simulation of an NSTX H-mode discharge with carbon impurity to demonstrate the approach to coronal equilibrium. The effects of neoclassical phenomena on the radiated power profile are examined sequentially through the activation of individual physics modules in the code. Orbit squeezing and the neoclassical inward pinch result in increased radiation for temperatures above a few hundred eV and changes to the ratios of charge state emissions atmore » a given electron temperature. As a result, analogous simulations with a neon impurity yield qualitatively similar results.« less

Chemical reacting flows

NASA Astrophysics Data System (ADS)

Lezberg, Erwin A.; Mularz, Edward J.; Liou, Meng-Sing

1991-03-01

The objectives and accomplishments of research in chemical reacting flows, including both experimental and computational problems are described. The experimental research emphasizes the acquisition of reliable reacting-flow data for code validation, the development of chemical kinetics mechanisms, and the understanding of two-phase flow dynamics. Typical results from two nonreacting spray studies are presented. The computational fluid dynamics (CFD) research emphasizes the development of efficient and accurate algorithms and codes, as well as validation of methods and modeling (turbulence and kinetics) for reacting flows. Major developments of the RPLUS code and its application to mixing concepts, the General Electric combustor, and the Government baseline engine for the National Aerospace Plane are detailed. Finally, the turbulence research in the newly established Center for Modeling of Turbulence and Transition (CMOTT) is described.

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.

Edge-relevant plasma simulations with the continuum code COGENT

NASA Astrophysics Data System (ADS)

Dorf, M.; Dorr, M.; Ghosh, D.; Hittinger, J.; Rognlien, T.; Cohen, R.; Lee, W.; Schwartz, P.

2016-10-01

We describe recent advances in cross-separatrix and other edge-relevant plasma simulations with COGENT, a continuum gyro-kinetic code being developed by the Edge Simulation Laboratory (ESL) collaboration. The distinguishing feature of the COGENT code is its high-order finite-volume discretization methods, which employ arbitrary mapped multiblock grid technology (nearly field-aligned on blocks) to handle the complexity of tokamak divertor geometry with high accuracy. This paper discusses the 4D (axisymmetric) electrostatic version of the code, and the presented topics include: (a) initial simulations with kinetic electrons and development of reduced fluid models; (b) development and application of implicit-explicit (IMEX) time integration schemes; and (c) conservative modeling of drift-waves and the universal instability. Work performed for USDOE, at LLNL under contract DE-AC52-07NA27344 and at LBNL under contract DE-AC02-05CH11231.

Development of SSUBPIC code for modeling the neutral gas depletion effect in helicon discharges

NASA Astrophysics Data System (ADS)

Kollasch, Jeffrey; Sovenic, Carl; Schmitz, Oliver

2017-10-01

The SSUBPIC (steady-state unstructured-boundary particle-in-cell) code is being developed to model helicon plasma devices. The envisioned modeling framework incorporates (1) a kinetic neutral particle model, (2) a kinetic ion model, (3) a fluid electron model, and (4) an RF power deposition model. The models are loosely coupled and iterated until convergence to steady-state. Of the four required solvers, the kinetic ion and neutral particle simulation can now be done within the SSUBPIC code. Recent SSUBPIC modifications include implementation and testing of a Coulomb collision model (Lemons et al., JCP, 228(5), pp. 1391-1403) allowing efficient coupling of kineticly-treated ions to fluid electrons, and implementation of a neutral particle tracking mode with charge-exchange and electron impact ionization physics. These new simulation capabilities are demonstrated working independently and coupled to ``dummy'' profiles for RF power deposition to converge on steady-state plasma and neutral profiles. The geometry and conditions considered are similar to those of the MARIA experiment at UW-Madison. Initial results qualitatively show the expected neutral gas depletion effect in which neutrals in the plasma core are not replenished at a sufficient rate to sustain a higher plasma density. This work is funded by the NSF CAREER award PHY-1455210 and NSF Grant PHY-1206421.

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.

Results of comparative RBMK neutron computation using VNIIEF codes (cell computation, 3D statics, 3D kinetics). Final report

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

Grebennikov, A.N.; Zhitnik, A.K.; Zvenigorodskaya, O.A.

1995-12-31

In conformity with the protocol of the Workshop under Contract {open_quotes}Assessment of RBMK reactor safety using modern Western Codes{close_quotes} VNIIEF performed a neutronics computation series to compare western and VNIIEF codes and assess whether VNIIEF codes are suitable for RBMK type reactor safety assessment computation. The work was carried out in close collaboration with M.I. Rozhdestvensky and L.M. Podlazov, NIKIET employees. The effort involved: (1) cell computations with the WIMS, EKRAN codes (improved modification of the LOMA code) and the S-90 code (VNIIEF Monte Carlo). Cell, polycell, burnup computation; (2) 3D computation of static states with the KORAT-3D and NEUmore » codes and comparison with results of computation with the NESTLE code (USA). The computations were performed in the geometry and using the neutron constants presented by the American party; (3) 3D computation of neutron kinetics with the KORAT-3D and NEU codes. These computations were performed in two formulations, both being developed in collaboration with NIKIET. Formulation of the first problem maximally possibly agrees with one of NESTLE problems and imitates gas bubble travel through a core. The second problem is a model of the RBMK as a whole with imitation of control and protection system controls (CPS) movement in a core.« less

Kinetics of silver release from microfuel with taking into account the limited-solubility effect

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

Ivanov, A. S., E-mail: asi.kiae@gmail.com; Rusinkevich, A. A., E-mail: rusinkevich_andr@mail.ru

2014-12-15

The effect of a limited solubility of silver in silicon carbide on silver release from a microfuel with a TRISO coating is studied. It is shown that a limited solubility affects substantially both concentration profiles and silver release from a microfuel over a broad range of temperatures. A procedure is developed for obtaining fission-product concentration profiles in a microfuel and graphs representing the flow and integrated release of fission products on the basis of data from neutron-physics calculations and results obtained by calculating thermodynamics with the aid of the Ivtanthermo code and kinetics with the aid of the FP-Kinetics code.more » This procedure takes into account a limited solubility of fission products in protective coatings of microfuel.« less

Generalized fluid theory including non-Maxwellian kinetic effects

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

Izacard, Olivier

The results obtained by the plasma physics community for the validation and the prediction of turbulence and transport in magnetized plasmas come mainly from the use of very central processing unit (CPU)-consuming particle-in-cell or (gyro)kinetic codes which naturally include non-Maxwellian kinetic effects. To date, fluid codes are not considered to be relevant for the description of these kinetic effects. Here, after revisiting the limitations of the current fluid theory developed in the 19th century, we generalize the fluid theory including kinetic effects such as non-Maxwellian super-thermal tails with as few fluid equations as possible. The collisionless and collisional fluid closuresmore » from the nonlinear Landau Fokker–Planck collision operator are shown for an arbitrary collisionality. Indeed, the first fluid models associated with two examples of collisionless fluid closures are obtained by assuming an analytic non-Maxwellian distribution function. One of the main differences with the literature is our analytic representation of the distribution function in the velocity phase space with as few hidden variables as possible thanks to the use of non-orthogonal basis sets. These new non-Maxwellian fluid equations could initiate the next generation of fluid codes including kinetic effects and can be expanded to other scientific disciplines such as astrophysics, condensed matter or hydrodynamics. As a validation test, we perform a numerical simulation based on a minimal reduced INMDF fluid model. The result of this test is the discovery of the origin of particle and heat diffusion. The diffusion is due to the competition between a growing INMDF on short time scales due to spatial gradients and the thermalization on longer time scales. Here, the results shown here could provide the insights to break some of the unsolved puzzles of turbulence.« less

Generalized fluid theory including non-Maxwellian kinetic effects

DOE PAGES

Izacard, Olivier

2017-03-29

The results obtained by the plasma physics community for the validation and the prediction of turbulence and transport in magnetized plasmas come mainly from the use of very central processing unit (CPU)-consuming particle-in-cell or (gyro)kinetic codes which naturally include non-Maxwellian kinetic effects. To date, fluid codes are not considered to be relevant for the description of these kinetic effects. Here, after revisiting the limitations of the current fluid theory developed in the 19th century, we generalize the fluid theory including kinetic effects such as non-Maxwellian super-thermal tails with as few fluid equations as possible. The collisionless and collisional fluid closuresmore » from the nonlinear Landau Fokker–Planck collision operator are shown for an arbitrary collisionality. Indeed, the first fluid models associated with two examples of collisionless fluid closures are obtained by assuming an analytic non-Maxwellian distribution function. One of the main differences with the literature is our analytic representation of the distribution function in the velocity phase space with as few hidden variables as possible thanks to the use of non-orthogonal basis sets. These new non-Maxwellian fluid equations could initiate the next generation of fluid codes including kinetic effects and can be expanded to other scientific disciplines such as astrophysics, condensed matter or hydrodynamics. As a validation test, we perform a numerical simulation based on a minimal reduced INMDF fluid model. The result of this test is the discovery of the origin of particle and heat diffusion. The diffusion is due to the competition between a growing INMDF on short time scales due to spatial gradients and the thermalization on longer time scales. Here, the results shown here could provide the insights to break some of the unsolved puzzles of turbulence.« less

Development of a Grid-Based Gyro-Kinetic Simulation Code

NASA Astrophysics Data System (ADS)

Lapillonne, Xavier; Brunetti, Maura; Tran, Trach-Minh; Brunner, Stephan

2006-10-01

A grid-based semi-Lagrangian code using cubic spline interpolation is being developed at CRPP, for solving the electrostatic drift-kinetic equations [M. Brunetti et. al, Comp. Phys. Comm. 163, 1 (2004)] in a cylindrical system. This 4-dim code, CYGNE, is part of a project with long term aim of studying microturbulence in toroidal fusion devices, in the more general frame of gyro-kinetic equations. Towards their non-linear phase, the simulations from this code are subject to significant overshoot problems, reflected by the development of negative value regions of the distribution function, which leads to bad energy conservation. This has motivated the study of alternative schemes. On the one hand, new time integration algorithms are considered in the semi-Lagrangian frame. On the other hand, fully Eulerian schemes, which separate time and space discretisation (method of lines), are investigated. In particular, the Essentially Non Oscillatory (ENO) approach, constructed so as to minimize the overshoot problem, has been considered. All these methods have first been tested in the simpler case of the 2-dim guiding-center model for the Kelvin-Helmholtz instability, which enables to address the specific issue of the E xB drift also met in the more complex gyrokinetic-type equations. Based on these preliminary studies, the most promising methods are being implemented and tested in CYGNE.

Chemistry Resolved Kinetic Flow Modeling of TATB Based Explosives

NASA Astrophysics Data System (ADS)

Vitello, Peter; Fried, Lawrence; Howard, Mike; Levesque, George; Souers, Clark

2011-06-01

Detonation waves in insensitive, TATB based explosives are believed to have multi-time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. We use the thermo-chemical code CHEETAH linked to ALE hydrodynamics codes to model detonations. We term our model chemistry resolved kinetic flow as CHEETAH tracks the time dependent concentrations of individual species in the detonation wave and calculate EOS values based on the concentrations. A validation suite of model simulations compared to recent high fidelity metal push experiments at ambient and cold temperatures has been developed. We present here a study of multi-time scale kinetic rate effects for these experiments. Prepared by LLNL under Contract DE-AC52-07NA27344.

Electromagnetic Torque in Tokamaks with Toroidal Asymmetries

NASA Astrophysics Data System (ADS)

Logan, Nikolas Christopher

Toroidal rotation and rotation shear strongly influences stability and confinement in tokamaks. Breaking of the toroidal symmetry by fields orders of magnitude smaller than the axisymmetric field can, however, produce electromagnetic torques that significantly affect the plasma rotation, stability and confinement. These electromagnetic torques are the study of this thesis. There are two typical types of electromagnetic torques in tokamaks: 1) "resonant torques" for which a plasma current defined by a single toroidal and single poloidal harmonic interact with external currents and 2) "nonresonant torques" for which the global plasma response to nonaxisymmetric fields is phase shifted by kinetic effects that drive the rotation towards a neoclassical offset. This work describes the diagnostics and analysis necessary to evaluate the torque by measuring the rate of momentum transfer per unit area in the vacuum region between the plasma and external currents using localized magnetic sensors to measure the Maxwell stress. These measurements provide model independent quantification of both the resonant and nonresonant electromagnetic torques, enabling direct verification of theoretical models. Measured values of the nonresonant torque are shown to agree well with the perturbed equilibrium nonambipolar transport (PENT) code calculation of torque from cross field transport in nonaxisymmetric equilibria. A combined neoclassical toroidal viscosity (NTV) theory, valid across a wide range of kinetic regimes, is fully implemented for the first time in general aspect ratio and shaped plasmas. The code captures pitch angle resonances, reproducing previously inaccessible collisionality limits in the model. The complete treatment of the model enables benchmarking to the hybrid kinetic MHD stability codes MARS-K and MISK, confirming the energy-torque equivalency principle in perturbed equilibria. Experimental validations of PENT results confirm the torque applied by nonaxisymmetric coils is often proportional to the energy put into the dominant ideal MHD kink mode. This reduces the control of nonresonant torque to a single mode model, enabling efficient feed forward optimization of applied fields. Initial results including the anisotropic kinetic pressure tensor directly in the plasma eigenmode calculations are presented here, and may eventually provide accurate metrics for multimodal coupling similar to the established single mode metrics.

Determination of in vivo regulation kinetics of small non-coding RNA in bacteria

NASA Astrophysics Data System (ADS)

Fei, Jingyi

Small RNAs (sRNAs) play important roles in regulating gene expression through a variety of mechanisms. As one of the most common strategies, sRNA induced target messenger RNA (mRNA) includes two major steps: target search by base-pairing interactions with the and downstream execution by modulating translation or the stability of the mRNA. Here we describe a new imaging and analysis platform based on super-resolution fluorescence microscopy, which enabled the first in vivo kinetic measurement of sRNA-mediated gene regulation. Specifically, this platform was used to investigate a sugar-phosphate stress-induced bacterial sRNA that induces the degradation of target mRNAs. The data reveal that the sRNA binds to a primary target mRNA in a reversible and dynamic fashion, and that formation of the sRNA-mRNA complexes is the rate-limiting step, dictating the overall efficiency of regulation in vivo; whereas the downstream co-degradation of sRNA-mRNA complex can kinetically compete with the fast complex disassembly. Examination of a secondary target of this sRNA indicated that differences in the target search kinetics contribute to setting the regulation priority among different target mRNAs. This super-resolution imaging and analysis approach provides a conceptual framework that can be generalized to other sRNA systems and other target search processes.

Understanding Yield Anomalies in ICF Implosions via Fully Kinetic Simulations

NASA Astrophysics Data System (ADS)

Taitano, William

2017-10-01

In the quest towards ICF ignition, plasma kinetic effects are among prime candidates for explaining some significant discrepancies between experimental observations and rad-hydro simulations. To assess their importance, high-fidelity fully kinetic simulations of ICF capsule implosions are needed. Owing to the extremely multi-scale nature of the problem, kinetic codes have to overcome nontrivial numerical and algorithmic challenges, and very few options are currently available. Here, we present resolutions of some long-standing yield discrepancy conundrums using a novel, LANL-developed, 1D-2V Vlasov-Fokker-Planck code iFP. iFP possesses an unprecedented fidelity and features fully implicit time-stepping, exact mass, momentum, and energy conservation, and optimal grid adaptation in phase space, all of which are critically important for ensuring long-time numerical accuracy of the implosion simulations. Specifically, we concentrate on several anomalous yield degradation instances observed in Omega campaigns, with the so-called ``Rygg effect'', or an anomalous yield scaling with the fuel composition, being a prime example. Understanding the physical mechanisms responsible for such degradations in non-ignition-grade Omega experiments is of great interest, as such experiments are often used for platform and diagnostic development, which are then used in ignition-grade experiments on NIF. In the case of Rygg's experiments, effects of a kinetic stratification of fuel ions on the yield have been previously proposed as the anomaly explanation, studied with a kinetic code FPION, and found unimportant. We have revisited this issue with iFP and obtained excellent yield-over-clean agreement with the original Rygg results, and several subsequent experiments. This validates iFP and confirms that the kinetic fuel stratification is indeed at the root of the observed yield degradation. This work was sponsored by the Metropolis Postdoctoral Fellowship, LDRD office, Thermonuclear Burn Initiative of ASC, and the LANL Institutional Computing. This work was performed under the NNSA of the USDOE at LANL under contract DE-AC52-06NA25396.

The Kelvin-Helmholtz instability of boundary-layer plasmas in the kinetic regime

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

Steinbusch, Benedikt, E-mail: b.steinbusch@fz-juelich.de; Gibbon, Paul, E-mail: p.gibbon@fz-juelich.de; Department of Mathematics, Centre for Mathematical Plasma Astrophysics, Katholieke Universiteit Leuven

2016-05-15

The dynamics of the Kelvin-Helmholtz instability are investigated in the kinetic, high-frequency regime with a novel, two-dimensional, mesh-free tree code. In contrast to earlier studies which focused on specially prepared equilibrium configurations in order to compare with fluid theory, a more naturally occurring plasma-vacuum boundary layer is considered here with relevance to both space plasma and linear plasma devices. Quantitative comparisons of the linear phase are made between the fluid and kinetic models. After establishing the validity of this technique via comparison to linear theory and conventional particle-in-cell simulation for classical benchmark problems, a quantitative analysis of the more complexmore » magnetized plasma-vacuum layer is presented and discussed. It is found that in this scenario, the finite Larmor orbits of the ions result in significant departures from the effective shear velocity and width underlying the instability growth, leading to generally slower development and stronger nonlinear coupling between fast growing short-wavelength modes and longer wavelengths.« less

OBJECT KINETIC MONTE CARLO SIMULATIONS OF MICROSTRUCTURE EVOLUTION

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

Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.

2013-09-30

The objective is to report the development of the flexible object kinetic Monte Carlo (OKMC) simulation code KSOME (kinetic simulation of microstructure evolution) which can be used to simulate microstructure evolution of complex systems under irradiation. In this report we briefly describe the capabilities of KSOME and present preliminary results for short term annealing of single cascades in tungsten at various primary-knock-on atom (PKA) energies and temperatures.

Modeling and simulation of CANDU reactor and its regulating system

NASA Astrophysics Data System (ADS)

Javidnia, Hooman

Analytical computer codes are indispensable tools in design, optimization, and control of nuclear power plants. Numerous codes have been developed to perform different types of analyses related to the nuclear power plants. A large number of these codes are designed to perform safety analyses. In the context of safety analyses, the control system is often neglected. Although there are good reasons for such a decision, that does not mean that the study of control systems in the nuclear power plants should be neglected altogether. In this thesis, a proof of concept code is developed as a tool that can be used in the design. optimization. and operation stages of the control system. The main objective in the design of this computer code is providing a tool that is easy to use by its target audience and is capable of producing high fidelity results that can be trusted to design the control system and optimize its performance. Since the overall plant control system covers a very wide range of processes, in this thesis the focus has been on one particular module of the the overall plant control system, namely, the reactor regulating system. The center of the reactor regulating system is the CANDU reactor. A nodal model for the reactor is used to represent the spatial neutronic kinetics of the core. The nodal model produces better results compared to the point kinetics model which is often used in the design and analysis of control system for nuclear reactors. The model can capture the spatial effects to some extent. although it is not as detailed as the finite difference methods. The criteria for choosing a nodal model of the core are: (1) the model should provide more detail than point kinetics and capture spatial effects, (2) it should not be too complex or overly detailed to slow down the simulation and provide details that are extraneous or unnecessary for a control engineer. Other than the reactor itself, there are auxiliary models that describe dynamics of different phenomena related to the transfer of the energy from the core. The main function of the reactor regulating system is to control the power of the reactor. This is achieved by using a set of detectors. reactivity devices. and digital control algorithms. Three main reactivity devices that are activated during short-term or intermediate-term transients are modeled in this thesis. The main elements of the digital control system are implemented in accordance to the program specifications for the actual control system in CANDU reactors. The simulation results are validated against requirements of the reactor regulating system. actual plant data. and pre-validated data from other computer codes. The validation process shows that the simulation results can be trusted in making engineering decisions regarding the reactor regulating system and prediction of the system performance in response to upset conditions or disturbances. KEYWORDS: CANDU reactors. reactor regulating system. nodal model. spatial kinetics. reactivity devices. simulation.

Comparisons of anomalous and collisional radial transport with a continuum kinetic edge code

NASA Astrophysics Data System (ADS)

Bodi, K.; Krasheninnikov, S.; Cohen, R.; Rognlien, T.

2009-05-01

Modeling of anomalous (turbulence-driven) radial transport in controlled-fusion plasmas is necessary for long-time transport simulations. Here the focus is continuum kinetic edge codes such as the (2-D, 2-V) transport version of TEMPEST, NEO, and the code being developed by the Edge Simulation Laboratory, but the model also has wider application. Our previously developed anomalous diagonal transport matrix model with velocity-dependent convection and diffusion coefficients allows contact with typical fluid transport models (e.g., UEDGE). Results are presented that combine the anomalous transport model and collisional transport owing to ion drift orbits utilizing a Krook collision operator that conserves density and energy. Comparison is made of the relative magnitudes and possible synergistic effects of the two processes for typical tokamak device parameters.

Simplified Two-Time Step Method for Calculating Combustion Rates and Nitrogen Oxide Emissions for Hydrogen/Air and Hydorgen/Oxygen

NASA Technical Reports Server (NTRS)

Molnar, Melissa; Marek, C. John

2005-01-01

A simplified single rate expression for hydrogen combustion and nitrogen oxide production was developed. Detailed kinetics are predicted for the chemical kinetic times using the complete chemical mechanism over the entire operating space. These times are then correlated to the reactor conditions using an exponential fit. Simple first order reaction expressions are then used to find the conversion in the reactor. The method uses a two-time step kinetic scheme. The first time averaged step is used at the initial times with smaller water concentrations. This gives the average chemical kinetic time as a function of initial overall fuel air ratio, temperature, and pressure. The second instantaneous step is used at higher water concentrations (> 1 x 10(exp -20) moles/cc) in the mixture which gives the chemical kinetic time as a function of the instantaneous fuel and water mole concentrations, pressure and temperature (T4). The simple correlations are then compared to the turbulent mixing times to determine the limiting properties of the reaction. 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 are used to calculate the necessary chemical kinetic times. This time is regressed over the complete initial conditions using the Excel regression routine. Chemical kinetic time equations for H2 and NOx are obtained for H2/air fuel and for the H2/O2. A similar correlation is also developed using data from NASA s Chemical Equilibrium Applications (CEA) code to determine the equilibrium temperature (T4) as a function of overall fuel/air ratio, pressure and initial temperature (T3). High values of the regression coefficient R2 are obtained.

Summary of Simplified Two Time Step Method for Calculating Combustion Rates and Nitrogen Oxide Emissions for Hydrogen/Air and Hydrogen/Oxygen

NASA Technical Reports Server (NTRS)

Marek, C. John; Molnar, Melissa

2005-01-01

A simplified single rate expression for hydrogen combustion and nitrogen oxide production was developed. Detailed kinetics are predicted for the chemical kinetic times using the complete chemical mechanism over the entire operating space. These times are then correlated to the reactor conditions using an exponential fit. Simple first order reaction expressions are then used to find the conversion in the reactor. The method uses a two time step kinetic scheme. The first time averaged step is used at the initial times with smaller water concentrations. This gives the average chemical kinetic time as a function of initial overall fuel air ratio, temperature, and pressure. The second instantaneous step is used at higher water concentrations (greater than l x 10(exp -20)) moles per cc) in the mixture which gives the chemical kinetic time as a function of the instantaneous fuel and water mole concentrations, pressure and temperature (T(sub 4)). The simple correlations are then compared to the turbulent mixing times to determine the limiting properties of the reaction. 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 are used to calculate the necessary chemical kinetic times. This time is regressed over the complete initial conditions using the Excel regression routine. Chemical kinetic time equations for H2 and NOx are obtained for H2/Air fuel and for H2/O2. A similar correlation is also developed using data from NASA's Chemical Equilibrium Applications (CEA) code to determine the equilibrium temperature (T(sub 4)) as a function of overall fuel/air ratio, pressure and initial temperature (T(sub 3)). High values of the regression coefficient R squared are obtained.

Integrated software environment based on COMKAT for analyzing tracer pharmacokinetics with molecular imaging.

PubMed

Fang, Yu-Hua Dean; Asthana, Pravesh; Salinas, Cristian; Huang, Hsuan-Ming; Muzic, Raymond F

2010-01-01

An integrated software package, Compartment Model Kinetic Analysis Tool (COMKAT), is presented in this report. COMKAT is an open-source software package with many functions for incorporating pharmacokinetic analysis in molecular imaging research and has both command-line and graphical user interfaces. With COMKAT, users may load and display images, draw regions of interest, load input functions, select kinetic models from a predefined list, or create a novel model and perform parameter estimation, all without having to write any computer code. For image analysis, COMKAT image tool supports multiple image file formats, including the Digital Imaging and Communications in Medicine (DICOM) standard. Image contrast, zoom, reslicing, display color table, and frame summation can be adjusted in COMKAT image tool. It also displays and automatically registers images from 2 modalities. Parametric imaging capability is provided and can be combined with the distributed computing support to enhance computation speeds. For users without MATLAB licenses, a compiled, executable version of COMKAT is available, although it currently has only a subset of the full COMKAT capability. Both the compiled and the noncompiled versions of COMKAT are free for academic research use. Extensive documentation, examples, and COMKAT itself are available on its wiki-based Web site, http://comkat.case.edu. Users are encouraged to contribute, sharing their experience, examples, and extensions of COMKAT. With integrated functionality specifically designed for imaging and kinetic modeling analysis, COMKAT can be used as a software environment for molecular imaging and pharmacokinetic analysis.

Quantitative and predictive model of kinetic regulation by E. coli TPP riboswitches

PubMed Central

Guedich, Sondés; Puffer-Enders, Barbara; Baltzinger, Mireille; Hoffmann, Guillaume; Da Veiga, Cyrielle; Jossinet, Fabrice; Thore, Stéphane; Bec, Guillaume; Ennifar, Eric; Burnouf, Dominique; Dumas, Philippe

2016-01-01

ABSTRACT Riboswitches are non-coding elements upstream or downstream of mRNAs that, upon binding of a specific ligand, regulate transcription and/or translation initiation in bacteria, or alternative splicing in plants and fungi. We have studied thiamine pyrophosphate (TPP) riboswitches regulating translation of thiM operon and transcription and translation of thiC operon in E. coli, and that of THIC in the plant A. thaliana. For all, we ascertained an induced-fit mechanism involving initial binding of the TPP followed by a conformational change leading to a higher-affinity complex. The experimental values obtained for all kinetic and thermodynamic parameters of TPP binding imply that the regulation by A. thaliana riboswitch is governed by mass-action law, whereas it is of kinetic nature for the two bacterial riboswitches. Kinetic regulation requires that the RNA polymerase pauses after synthesis of each riboswitch aptamer to leave time for TPP binding, but only when its concentration is sufficient. A quantitative model of regulation highlighted how the pausing time has to be linked to the kinetic rates of initial TPP binding to obtain an ON/OFF switch in the correct concentration range of TPP. We verified the existence of these pauses and the model prediction on their duration. Our analysis also led to quantitative estimates of the respective efficiency of kinetic and thermodynamic regulations, which shows that kinetically regulated riboswitches react more sharply to concentration variation of their ligand than thermodynamically regulated riboswitches. This rationalizes the interest of kinetic regulation and confirms empirical observations that were obtained by numerical simulations. PMID:26932506

Quantitative and predictive model of kinetic regulation by E. coli TPP riboswitches.

PubMed

Guedich, Sondés; Puffer-Enders, Barbara; Baltzinger, Mireille; Hoffmann, Guillaume; Da Veiga, Cyrielle; Jossinet, Fabrice; Thore, Stéphane; Bec, Guillaume; Ennifar, Eric; Burnouf, Dominique; Dumas, Philippe

2016-01-01

Riboswitches are non-coding elements upstream or downstream of mRNAs that, upon binding of a specific ligand, regulate transcription and/or translation initiation in bacteria, or alternative splicing in plants and fungi. We have studied thiamine pyrophosphate (TPP) riboswitches regulating translation of thiM operon and transcription and translation of thiC operon in E. coli, and that of THIC in the plant A. thaliana. For all, we ascertained an induced-fit mechanism involving initial binding of the TPP followed by a conformational change leading to a higher-affinity complex. The experimental values obtained for all kinetic and thermodynamic parameters of TPP binding imply that the regulation by A. thaliana riboswitch is governed by mass-action law, whereas it is of kinetic nature for the two bacterial riboswitches. Kinetic regulation requires that the RNA polymerase pauses after synthesis of each riboswitch aptamer to leave time for TPP binding, but only when its concentration is sufficient. A quantitative model of regulation highlighted how the pausing time has to be linked to the kinetic rates of initial TPP binding to obtain an ON/OFF switch in the correct concentration range of TPP. We verified the existence of these pauses and the model prediction on their duration. Our analysis also led to quantitative estimates of the respective efficiency of kinetic and thermodynamic regulations, which shows that kinetically regulated riboswitches react more sharply to concentration variation of their ligand than thermodynamically regulated riboswitches. This rationalizes the interest of kinetic regulation and confirms empirical observations that were obtained by numerical simulations.

Kinetic models of gene expression including non-coding RNAs

NASA Astrophysics Data System (ADS)

Zhdanov, Vladimir P.

2011-03-01

In cells, genes are transcribed into mRNAs, and the latter are translated into proteins. Due to the feedbacks between these processes, the kinetics of gene expression may be complex even in the simplest genetic networks. The corresponding models have already been reviewed in the literature. A new avenue in this field is related to the recognition that the conventional scenario of gene expression is fully applicable only to prokaryotes whose genomes consist of tightly packed protein-coding sequences. In eukaryotic cells, in contrast, such sequences are relatively rare, and the rest of the genome includes numerous transcript units representing non-coding RNAs (ncRNAs). During the past decade, it has become clear that such RNAs play a crucial role in gene expression and accordingly influence a multitude of cellular processes both in the normal state and during diseases. The numerous biological functions of ncRNAs are based primarily on their abilities to silence genes via pairing with a target mRNA and subsequently preventing its translation or facilitating degradation of the mRNA-ncRNA complex. Many other abilities of ncRNAs have been discovered as well. Our review is focused on the available kinetic models describing the mRNA, ncRNA and protein interplay. In particular, we systematically present the simplest models without kinetic feedbacks, models containing feedbacks and predicting bistability and oscillations in simple genetic networks, and models describing the effect of ncRNAs on complex genetic networks. Mathematically, the presentation is based primarily on temporal mean-field kinetic equations. The stochastic and spatio-temporal effects are also briefly discussed.

Chemistry resolved kinetic flow modeling of TATB based explosives

NASA Astrophysics Data System (ADS)

Vitello, Peter; Fried, Laurence E.; William, Howard; Levesque, George; Souers, P. Clark

2012-03-01

Detonation waves in insensitive, TATB-based explosives are believed to have multiple time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. We use the thermo-chemical code CHEETAH linked to an ALE hydrodynamics code to model detonations. We term our model chemistry resolved kinetic flow, since CHEETAH tracks the time dependent concentrations of individual species in the detonation wave and calculates EOS values based on the concentrations. We present here two variants of our new rate model and comparison with hot, ambient, and cold experimental data for PBX 9502.

Viriato: a Fourier-Hermite spectral code for strongly magnetised fluid-kinetic plasma dynamics

NASA Astrophysics Data System (ADS)

Loureiro, Nuno; Dorland, William; Fazendeiro, Luis; Kanekar, Anjor; Mallet, Alfred; Zocco, Alessandro

2015-11-01

We report on the algorithms and numerical methods used in Viriato, a novel fluid-kinetic code that solves two distinct sets of equations: (i) the Kinetic Reduced Electron Heating Model equations [Zocco & Schekochihin, 2011] and (ii) the kinetic reduced MHD (KRMHD) equations [Schekochihin et al., 2009]. Two main applications of these equations are magnetised (Alfvnénic) plasma turbulence and magnetic reconnection. Viriato uses operator splitting to separate the dynamics parallel and perpendicular to the ambient magnetic field (assumed strong). Along the magnetic field, Viriato allows for either a second-order accurate MacCormack method or, for higher accuracy, a spectral-like scheme. Perpendicular to the field Viriato is pseudo-spectral, and the time integration is performed by means of an iterative predictor-corrector scheme. In addition, a distinctive feature of Viriato is its spectral representation of the parallel velocity-space dependence, achieved by means of a Hermite representation of the perturbed distribution function. A series of linear and nonlinear benchmarks and tests are presented, with focus on 3D decaying kinetic turbulence. Work partially supported by Fundação para a Ciência e Tecnologia via Grants UID/FIS/50010/2013 and IF/00530/2013.

Flowfield Comparisons from Three Navier-Stokes Solvers for an Axisymmetric Separate Flow Jet

NASA Technical Reports Server (NTRS)

Koch, L. Danielle; Bridges, James; Khavaran, Abbas

2002-01-01

To meet new noise reduction goals, many concepts to enhance mixing in the exhaust jets of turbofan engines are being studied. Accurate steady state flowfield predictions from state-of-the-art computational fluid dynamics (CFD) solvers are needed as input to the latest noise prediction codes. The main intent of this paper was to ascertain that similar Navier-Stokes solvers run at different sites would yield comparable results for an axisymmetric two-stream nozzle case. Predictions from the WIND and the NPARC codes are compared to previously reported experimental data and results from the CRAFT Navier-Stokes solver. Similar k-epsilon turbulence models were employed in each solver, and identical computational grids were used. Agreement between experimental data and predictions from each code was generally good for mean values. All three codes underpredict the maximum value of turbulent kinetic energy. The predicted locations of the maximum turbulent kinetic energy were farther downstream than seen in the data. A grid study was conducted using the WIND code, and comments about convergence criteria and grid requirements for CFD solutions to be used as input for noise prediction computations are given. Additionally, noise predictions from the MGBK code, using the CFD results from the CRAFT code, NPARC, and WIND as input are compared to data.

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

Modeling the heating and atomic kinetics of a photoionized neon plasma experiment

NASA Astrophysics Data System (ADS)

Lockard, Tom E.

Motivated by gas cell photoionized plasma experiments performed by our group at the Z facility of Sandia National Laboratories, we discuss in this dissertation a modeling study of the heating and ionization of the plasma for conditions characteristic of these experiments. Photoionized plasmas are non-equilibrium systems driven by a broadband x-ray radiation flux. They are commonly found in astrophysics but rarely seen in the laboratory. Several modeling tools have been employed: (1) a view-factor computer code constrained with side x-ray power and gated monochromatic image measurements of the z-pinch radiation, to model the time-history of the photon-energy resolved x-ray flux driving the photoionized plasma, (2) a Boltzmann self-consistent electron and atomic kinetics model to simulate the electron distribution function and configuration-averaged atomic kinetics, (3) a radiation-hydrodynamics code with inline non-equilibrium atomic kinetics to perform a comprehensive numerical simulation of the experiment and plasma heating, and (4) steady-state and time-dependent collisional-radiative atomic kinetics calculations with fine-structure energy level description to assess transient effects in the ionization and charge state distribution of the plasma. The results indicate that the photon-energy resolved x-ray flux impinging on the front window of the gas cell is very well approximated by a linear combination of three geometrically-diluted Planckian distributions. Knowledge of the spectral details of the x-ray drive turned out to be important for the heating and ionization of the plasma. The free electrons in the plasma thermalize quickly relative to the timescales associated with the time-history of the x-ray drive and the plasma atomic kinetics. Hence, electrons are well described by a Maxwellian energy distribution of a single temperature. This finding is important to support the application of a radiation-hydrodynamic model to simulate the experiment. It is found that the computed plasma heating compares well with experimental observation when the effects of the windows, hydrodynamics, and non-equilbirium neon emissivity and opacity are employed. The atomic kinetics shows significant time-dependent effects because the timescale of the x-ray drive is too short compared to that of the photoionization process. These modeling and simulation results are important to test theory and modeling assumptions and approximations, and also to provide guidance on data interpretation and analysis.

Progress with the COGENT Edge Kinetic Code: Implementing the Fokker-Plank Collision Operator

DOE PAGES

Dorf, M. A.; Cohen, R. H.; Dorr, M.; ...

2014-06-20

Here, COGENT is a continuum gyrokinetic code for edge plasma simulations being developed by the Edge Simulation Laboratory collaboration. The code is distinguished by application of a fourth-order finite-volume (conservative) discretization, and mapped multiblock grid technology to handle the geometric complexity of the tokamak edge. The distribution function F is discretized in v∥ – μ (parallel velocity – magnetic moment) velocity coordinates, and the code presently solves an axisymmetric full-f gyro-kinetic equation coupled to the long-wavelength limit of the gyro-Poisson equation. COGENT capabilities are extended by implementing the fully nonlinear Fokker-Plank operator to model Coulomb collisions in magnetized edge plasmas.more » The corresponding Rosenbluth potentials are computed by making use of a finite-difference scheme and multipole-expansion boundary conditions. Details of the numerical algorithms and results of the initial verification studies are discussed. (© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)« less

Implementation of an anomalous radial transport model for continuum kinetic edge codes

NASA Astrophysics Data System (ADS)

Bodi, K.; Krasheninnikov, S. I.; Cohen, R. H.; Rognlien, T. D.

2007-11-01

Radial plasma transport in magnetic fusion devices is often dominated by plasma turbulence compared to neoclassical collisional transport. Continuum kinetic edge codes [such as the (2d,2v) transport version of TEMPEST and also EGK] compute the collisional transport directly, but there is a need to model the anomalous transport from turbulence for long-time transport simulations. Such a model is presented and results are shown for its implementation in the TEMPEST gyrokinetic edge code. The model includes velocity-dependent convection and diffusion coefficients expressed as a Hermite polynominals in velocity. The specification of the Hermite coefficients can be set, e.g., by specifying the ratio of particle and energy transport as in fluid transport codes. The anomalous transport terms preserve the property of no particle flux into unphysical regions of velocity space. TEMPEST simulations are presented showing the separate control of particle and energy anomalous transport, and comparisons are made with neoclassical transport also included.

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.

Fully-kinetic Ion Simulation of Global Electrostatic Turbulent Transport in C-2U

NASA Astrophysics Data System (ADS)

Fulton, Daniel; Lau, Calvin; Bao, Jian; Lin, Zhihong; Tajima, Toshiki; TAE Team

2017-10-01

Understanding the nature of particle and energy transport in field-reversed configuration (FRC) plasmas is a crucial step towards an FRC-based fusion reactor. The C-2U device at Tri Alpha Energy (TAE) achieved macroscopically stable plasmas and electron energy confinement time which scaled favorably with electron temperature. This success led to experimental and theoretical investigation of turbulence in C-2U, including gyrokinetic ion simulations with the Gyrokinetic Toroidal Code (GTC). A primary objective of TAE's new C-2W device is to explore transport scaling in an extended parameter regime. In concert with the C-2W experimental campaign, numerical efforts have also been extended in A New Code (ANC) to use fully-kinetic (FK) ions and a Vlasov-Poisson field solver. Global FK ion simulations are presented. Future code development is also discussed.

Turbulent Radiation Effects in HSCT Combustor Rich Zone

NASA Technical Reports Server (NTRS)

Hall, Robert J.; Vranos, Alexander; Yu, Weiduo

1998-01-01

A joint UTRC-University of Connecticut theoretical program was based on describing coupled soot formation and radiation in turbulent flows using stretched flamelet theory. This effort was involved with using the model jet fuel kinetics mechanism to predict soot growth in flamelets at elevated pressure, to incorporate an efficient model for turbulent thermal radiation into a discrete transfer radiation code, and to couple die soot growth, flowfield, and radiation algorithm. The soot calculations used a recently developed opposed jet code which couples the dynamical equations of size-class dependent particle growth with complex chemistry. Several of the tasks represent technical firsts; among these are the prediction of soot from a detailed jet fuel kinetics mechanism, the inclusion of pressure effects in the soot particle growth equations, and the inclusion of the efficient turbulent radiation algorithm in a combustor code.

Analysis of fluid fuel flow to the neutron kinetics on molten salt reactor FUJI-12

NASA Astrophysics Data System (ADS)

Aji, Indarta Kuncoro; Waris, Abdul; Permana, Sidik

2015-09-01

Molten Salt Reactor is a reactor are operating with molten salt fuel flowing. This condition interpret that the neutron kinetics of this reactor is affected by the flow rate of the fuel. This research analyze effect by the alteration velocity of the fuel by MSR type Fuji-12, with fuel composition LiF-BeF2-ThF4-233UF4 respectively 71.78%-16%-11.86%-0.36%. Calculation process in this study is performed numerically by SOR and finite difference method use C programming language. Data of reactivity, neutron flux, and the macroscopic fission cross section for calculation process obtain from SRAC-CITATION (Standard thermal Reactor Analysis Code) and JENDL-4.0 data library. SRAC system designed and developed by JAEA (Japan Atomic Energy Agency). This study aims to observe the effect of the velocity of fuel salt to the power generated from neutron precursors at fourth year of reactor operate (last critical condition) with number of multiplication effective; 1.0155.

High-speed reacting flow simulation using USA-series codes

NASA Astrophysics Data System (ADS)

Chakravarthy, S. R.; Palaniswamy, S.

In this paper, the finite-rate chemistry (FRC) formulation for the USA-series of codes and three sets of validations are presented. USA-series computational fluid dynamics (CFD) codes are based on Unified Solution Algorithms including explicity and implicit formulations, factorization and relaxation approaches, time marching and space marching methodolgies, etc., in order to be able to solve a very wide class of CDF problems using a single framework. Euler or Navier-Stokes equations are solved using a finite-volume treatment with upwind Total Variation Diminishing discretization for the inviscid terms. Perfect and real gas options are available including equilibrium and nonequilibrium chemistry. This capability has been widely used to study various problems including Space Shuttle exhaust plumes, National Aerospace Plane (NASP) designs, etc. (1) Numerical solutions are presented showing the full range of possible solutions to steady detonation wave problems. (2) Comparison between the solution obtained by the USA code and Generalized Kinetics Analysis Program (GKAP) is shown for supersonic combustion in a duct. (3) Simulation of combustion in a supersonic shear layer is shown to have reasonable agreement with experimental observations.

NLTE4 Plasma Population Kinetics Database

National Institute of Standards and Technology Data Gateway

SRD 159 NLTE4 Plasma Population Kinetics Database (Web database for purchase)   This database contains benchmark results for simulation of plasma population kinetics and emission spectra. The data were contributed by the participants of the 4th Non-LTE Code Comparison Workshop who have unrestricted access to the database. The only limitation for other users is in hidden labeling of the output results. Guest users can proceed to the database entry page without entering userid and password.

Chemistry Resolved Kinetic Flow Modeling of TATB Based Explosives

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

Vitello, P A; Fried, L E; Howard, W M

2011-07-21

Detonation waves in insensitive, TATB based explosives are believed to have multi-time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. They use the thermo-chemical code CHEETAH linked to an ALE hydrodynamics code to model detonations. They term their model chemistry resolved kinetic flow as CHEETAH tracks the time dependent concentrations of individual species in the detonationmore » wave and calculates EOS values based on the concentrations. A HE-validation suite of model simulations compared to experiments at ambient, hot, and cold temperatures has been developed. They present here a new rate model and comparison with experimental data.« less

Application of electron closures in extended MHD

NASA Astrophysics Data System (ADS)

Held, Eric; Adair, Brett; Taylor, Trevor

2017-10-01

Rigorous closure of the extended MHD equations in plasma fluid codes includes the effects of electron heat conduction along perturbed magnetic fields and contributions of the electron collisional friction and stress to the extended Ohms law. In this work we discuss application of a continuum numerical solution to the Chapman-Enskog-like electron drift kinetic equation using the NIMROD code. The implementation is a tightly-coupled fluid/kinetic system that carefully addresses time-centering in the advance of the fluid variables with their kinetically-computed closures. Comparisons of spatial accuracy, computational efficiency and required velocity space resolution are presented for applications involving growing magnetic islands in cylindrical and toroidal geometry. The reduction in parallel heat conduction due to particle trapping in toroidal geometry is emphasized. Work supported by DOE under Grant Nos. DE-FC02-08ER54973 and DE-FG02-04ER54746.

Kinetic Modeling of Next-Generation High-Energy, High-Intensity Laser-Ion Accelerators

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

Albright, Brian James; Yin, Lin; Stark, David James

One of the long-standing problems in the community is the question of how we can model “next-generation” laser-ion acceleration in a computationally tractable way. A new particle tracking capability in the LANL VPIC kinetic plasma modeling code has enabled us to solve this long-standing problem

Effects of compressional magnetic perturbation on kinetic Alfven waves

NASA Astrophysics Data System (ADS)

Dong, Ge; Bhattacharjee, Amitava; Lin, Zhihong

2016-10-01

Kinetic Alfven waves play a very important role in the dynamics of fusion as well as space and astrophysical plasmas. The compressional magnetic perturbation δB|| can play important role in kinetic Alfven waves (KAW) and various instabilities at large plasma β. It could affect the nonlinear behavior of these modes significantly even at small β. In this study, we have implemented δB|| in gyrokinetic toroidal code (GTC). The perpendicular Ampere's law is solved as a force balance equation. Double gyroaveraging is incorporated in the code to treat the finite Larmor radius effects related to δB|| terms. KAW is studied in slab geometry as a benchmark case. A scan in β for the KAW dispersion relation shows that as β approaches 1 (>0.3), the effects of δB|| becomes important. Connections are made with other existing studies of KAWs in the fusion and space plasma literature. This new capability of including δB|| in GTC could be applied to nonlinear simulations of modes such as kinetic ballooning and tearing modes. This research is supported by DOE Contract No. DE-AC02-09CH11466.

Verification of gyrokinetic particle simulation of current-driven instability in fusion plasmas. I. Internal kink mode

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

McClenaghan, J.; Lin, Z.; Holod, I.

The gyrokinetic toroidal code (GTC) capability has been extended for simulating internal kink instability with kinetic effects in toroidal geometry. The global simulation domain covers the magnetic axis, which is necessary for simulating current-driven instabilities. GTC simulation in the fluid limit of the kink modes in cylindrical geometry is verified by benchmarking with a magnetohydrodynamic eigenvalue code. Gyrokinetic simulations of the kink modes in the toroidal geometry find that ion kinetic effects significantly reduce the growth rate even when the banana orbit width is much smaller than the radial width of the perturbed current layer at the mode rational surface.

Atomic-scale to Meso-scale Simulation Studies of Thermal Ageing and Irradiation Effects in Fe- Cr Alloys

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

Stanley, Eugene; Liu, Li

In this project, we target at three primary objectives: (1) Molecular Dynamics (MD) code development for Fe-Cr alloys, which can be utilized to provide thermodynamic and kinetic properties as inputs in mesoscale Phase Field (PF) simulations; (2) validation and implementation of the MD code to explain thermal ageing and radiation damage; and (3) an integrated modeling platform for MD and PF simulations. These two simulation tools, MD and PF, will ultimately be merged to understand and quantify the kinetics and mechanisms of microstructure and property evolution of Fe-Cr alloys under various thermal and irradiation environments

Revisiting Yasinsky and Henry`s benchmark using modern nodal codes

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

Feltus, M.A.; Becker, M.W.

1995-12-31

The numerical experiments analyzed by Yasinsky and Henry are quite trivial by comparison with today`s standards because they used the finite difference code WIGLE for their benchmark. Also, this problem is a simple slab (one-dimensional) case with no feedback mechanisms. This research attempts to obtain STAR (Ref. 2) and NEM (Ref. 3) code results in order to produce a more modern kinetics benchmark with results comparable WIGLE.

Nonambipolar Transport and Torque in Perturbed Equilibria

NASA Astrophysics Data System (ADS)

Logan, N. C.; Park, J.-K.; Wang, Z. R.; Berkery, J. W.; Kim, K.; Menard, J. E.

2013-10-01

A new Perturbed Equilibrium Nonambipolar Transport (PENT) code has been developed to calculate the neoclassical toroidal torque from radial current composed of both passing and trapped particles in perturbed equilibria. This presentation outlines the physics approach used in the development of the PENT code, with emphasis on the effects of retaining general aspect-ratio geometric effects. First, nonambipolar transport coefficients and corresponding neoclassical toroidal viscous (NTV) torque in perturbed equilibria are re-derived from the first order gyro-drift-kinetic equation in the ``combined-NTV'' PENT formalism. The equivalence of NTV torque and change in potential energy due to kinetic effects [J-K. Park, Phys. Plas., 2011] is then used to showcase computational challenges shared between PENT and stability codes MISK and MARS-K. Extensive comparisons to a reduced model, which makes numerous large aspect ratio approximations, are used throughout to emphasize geometry dependent physics such as pitch angle resonances. These applications make extensive use of the PENT code's native interfacing with the Ideal Perturbed Equilibrium Code (IPEC), and the combination of these codes is a key step towards an iterative solver for self-consistent perturbed equilibrium torque. Supported by US DOE contract #DE-AC02-09CH11466 and the DOE Office of Science Graduate Fellowship administered by the Oak Ridge Institute for Science & Education under contract #DE-AC05-06OR23100.

TRACE/PARCS analysis of the OECD/NEA Oskarshamn-2 BWR stability benchmark

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

Kozlowski, T.; Downar, T.; Xu, Y.

2012-07-01

On February 25, 1999, the Oskarshamn-2 NPP experienced a stability event which culminated in diverging power oscillations with a decay ratio of about 1.4. The event was successfully modeled by the TRACE/PARCS coupled code system, and further analysis of the event is described in this paper. The results show very good agreement with the plant data, capturing the entire behavior of the transient including the onset of instability, growth of the oscillations (decay ratio) and oscillation frequency. This provides confidence in the prediction of other parameters which are not available from the plant records. The event provides coupled code validationmore » for a challenging BWR stability event, which involves the accurate simulation of neutron kinetics (NK), thermal-hydraulics (TH), and TH/NK. coupling. The success of this work has demonstrated the ability of the 3-D coupled systems code TRACE/PARCS to capture the complex behavior of BWR stability events. The problem was released as an international OECD/NEA benchmark, and it is the first benchmark based on measured plant data for a stability event with a DR greater than one. Interested participants are invited to contact authors for more information. (authors)« 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.

Plasma stability analysis using Consistent Automatic Kinetic Equilibrium reconstruction (CAKE)

NASA Astrophysics Data System (ADS)

Roelofs, Matthijs; Kolemen, Egemen; Eldon, David; Glasser, Alex; Meneghini, Orso; Smith, Sterling P.

2017-10-01

Presented here is the Consistent Automatic Kinetic Equilibrium (CAKE) code. CAKE is being developed to perform real-time kinetic equilibrium reconstruction, aiming to do a reconstruction in less than 100ms. This is achieved by taking, next to real-time Motional Stark Effect (MSE) and magnetics data, real-time Thomson Scattering (TS) and real-time Charge Exchange Recombination (CER, still in development) data in to account. Electron densities and temperature are determined by TS, while ion density and pressures are determined using CER. These form, together with the temperature and density of neutrals, the additional pressure constraints. Extra current constraints are imposed in the core by the MSE diagnostics. The pedestal current density is estimated using Sauters equation for the bootstrap current density. By comparing the behaviour of the ideal MHD perturbed potential energy (δW) and the linear stability index (Δ') of CAKE to magnetics-only reconstruction, it can be seen that the use of diagnostics to reconstruct the pedestal have a large effect on stability. Supported by U.S. DOE DE-SC0015878 and DE-FC02-04ER54698.

Continuum kinetic and multi-fluid simulations of classical sheaths

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

Cagas, P.; Hakim, A.; Juno, J.

The kinetic study of plasma sheaths is critical, among other things, to understand the deposition of heat on walls, the effect of sputtering, and contamination of the plasma with detrimental impurities. The plasma sheath also provides a boundary condition and can often have a significant global impact on the bulk plasma. In this paper, kinetic studies of classical sheaths are performed with the continuum kinetic code, Gkeyll, which directly solves the Vlasov-Maxwell equations. The code uses a novel version of the finite-element discontinuous Galerkin scheme that conserves energy in the continuous-time limit. The fields are computed using Maxwell equations. Ionizationmore » and scattering collisions are included; however, surface effects are neglected. The aim of this work is to introduce the continuum kinetic method and compare its results with those obtained from an already established finite-volume multi-fluid model also implemented in Gkeyll. Novel boundary conditions on the fluids allow the sheath to form without specifying wall fluxes, so the fluids and fields adjust self-consistently at the wall. Our work demonstrates that the kinetic and fluid results are in agreement for the momentum flux, showing that in certain regimes, a multifluid model can be a useful approximation for simulating the plasma boundary. There are differences in the electrostatic potential between the fluid and kinetic results. Further, the direct solutions of the distribution function presented here highlight the non-Maxwellian distribution of electrons in the sheath, emphasizing the need for a kinetic model. The densities, velocities, and the potential show a good agreement between the kinetic and fluid results. But, kinetic physics is highlighted through higher moments such as parallel and perpendicular temperatures which provide significant differences from the fluid results in which the temperature is assumed to be isotropic. Besides decompression cooling, the heat flux is shown to play a role in the temperature differences that are observed, especially inside the collisionless sheath. Published by AIP Publishing.« less

Continuum kinetic and multi-fluid simulations of classical sheaths

DOE PAGES

Cagas, P.; Hakim, A.; Juno, J.; ...

2017-02-21

The kinetic study of plasma sheaths is critical, among other things, to understand the deposition of heat on walls, the effect of sputtering, and contamination of the plasma with detrimental impurities. The plasma sheath also provides a boundary condition and can often have a significant global impact on the bulk plasma. In this paper, kinetic studies of classical sheaths are performed with the continuum kinetic code, Gkeyll, which directly solves the Vlasov-Maxwell equations. The code uses a novel version of the finite-element discontinuous Galerkin scheme that conserves energy in the continuous-time limit. The fields are computed using Maxwell equations. Ionizationmore » and scattering collisions are included; however, surface effects are neglected. The aim of this work is to introduce the continuum kinetic method and compare its results with those obtained from an already established finite-volume multi-fluid model also implemented in Gkeyll. Novel boundary conditions on the fluids allow the sheath to form without specifying wall fluxes, so the fluids and fields adjust self-consistently at the wall. Our work demonstrates that the kinetic and fluid results are in agreement for the momentum flux, showing that in certain regimes, a multifluid model can be a useful approximation for simulating the plasma boundary. There are differences in the electrostatic potential between the fluid and kinetic results. Further, the direct solutions of the distribution function presented here highlight the non-Maxwellian distribution of electrons in the sheath, emphasizing the need for a kinetic model. The densities, velocities, and the potential show a good agreement between the kinetic and fluid results. But, kinetic physics is highlighted through higher moments such as parallel and perpendicular temperatures which provide significant differences from the fluid results in which the temperature is assumed to be isotropic. Besides decompression cooling, the heat flux is shown to play a role in the temperature differences that are observed, especially inside the collisionless sheath. Published by AIP Publishing.« less

Keno-Nr a Monte Carlo Code Simulating the Californium -252-SOURCE-DRIVEN Noise Analysis Experimental Method for Determining Subcriticality

NASA Astrophysics Data System (ADS)

Ficaro, Edward Patrick

The ^{252}Cf -source-driven noise analysis (CSDNA) requires the measurement of the cross power spectral density (CPSD) G_ {23}(omega), between a pair of neutron detectors (subscripts 2 and 3) located in or near the fissile assembly, and the CPSDs, G_{12}( omega) and G_{13}( omega), between the neutron detectors and an ionization chamber 1 containing ^{252}Cf also located in or near the fissile assembly. The key advantage of this method is that the subcriticality of the assembly can be obtained from the ratio of spectral densities,{G _sp{12}{*}(omega)G_ {13}(omega)over G_{11 }(omega)G_{23}(omega) },using a point kinetic model formulation which is independent of the detector's properties and a reference measurement. The multigroup, Monte Carlo code, KENO-NR, was developed to eliminate the dependence of the measurement on the point kinetic formulation. This code utilizes time dependent, analog neutron tracking to simulate the experimental method, in addition to the underlying nuclear physics, as closely as possible. From a direct comparison of simulated and measured data, the calculational model and cross sections are validated for the calculation, and KENO-NR can then be rerun to provide a distributed source k_ {eff} calculation. Depending on the fissile assembly, a few hours to a couple of days of computation time are needed for a typical simulation executed on a desktop workstation. In this work, KENO-NR demonstrated the ability to accurately estimate the measured ratio of spectral densities from experiments using capture detectors performed on uranium metal cylinders, a cylindrical tank filled with aqueous uranyl nitrate, and arrays of safe storage bottles filled with uranyl nitrate. Good agreement was also seen between simulated and measured values of the prompt neutron decay constant from the fitted CPSDs. Poor agreement was seen between simulated and measured results using composite ^6Li-glass-plastic scintillators at large subcriticalities for the tank of uranyl nitrate. It is believed that the response of these detectors is not well known and is incorrectly modeled in KENO-NR. In addition to these tests, several benchmark calculations were also performed to provide insight into the properties of the point kinetic formulation.

Three-dimensional simulation of beam propagation and heat transfer in static gas Cs DPALs using wave optics and fluid dynamics models

NASA Astrophysics Data System (ADS)

Waichman, Karol; Barmashenko, Boris D.; Rosenwaks, Salman

2017-10-01

Analysis of beam propagation, kinetic and fluid dynamic processes in Cs diode pumped alkali lasers (DPALs), using wave optics model and gasdynamic code, is reported. The analysis is based on a three-dimensional, time-dependent computational fluid dynamics (3D CFD) model. The Navier-Stokes equations for momentum, heat and mass transfer are solved by a commercial Ansys FLUENT solver based on the finite volume discretization technique. The CFD code which solves the gas conservation equations includes effects of natural convection and temperature diffusion of the species in the DPAL mixture. The DPAL kinetic processes in the Cs/He/C2H6 gas mixture dealt with in this paper involve the three lowest energy levels of Cs, (1) 62S1/2, (2) 62P1/2 and (3) 62P3/2. The kinetic processes include absorption due to the 1->3 D2 transition followed by relaxation the 3 to 2 fine structure levels and stimulated emission due to the 2->1 D1 transition. Collisional quenching of levels 2 and 3 and spontaneous emission from these levels are also considered. The gas flow conservation equations are coupled to fast-Fourier-transform algorithm for transverse mode propagation to obtain a solution of the scalar paraxial propagation equation for the laser beam. The wave propagation equation is solved by the split-step beam propagation method where the gain and refractive index in the DPAL medium affect the wave amplitude and phase. Using the CFD and beam propagation models, the gas flow pattern and spatial distributions of the pump and laser intensities in the resonator were calculated for end-pumped Cs DPAL. The laser power, DPAL medium temperature and the laser beam quality were calculated as a function of pump power. The results of the theoretical model for laser power were compared to experimental results of Cs DPAL.

Pressure measurements in a low-density nozzle plume for code verification

NASA Technical Reports Server (NTRS)

Penko, Paul F.; Boyd, Iain D.; Meissner, Dana L.; Dewitt, Kenneth J.

1991-01-01

Measurements of Pitot pressure were made in the exit plane and plume of a low-density, nitrogen nozzle flow. Two numerical computer codes were used to analyze the flow, including one based on continuum theory using the explicit MacCormack method, and the other on kinetic theory using the method of direct-simulation Monte Carlo (DSMC). The continuum analysis was carried to the nozzle exit plane and the results were compared to the measurements. The DSMC analysis was extended into the plume of the nozzle flow and the results were compared with measurements at the exit plane and axial stations 12, 24 and 36 mm into the near-field plume. Two experimental apparatus were used that differed in design and gave slightly different profiles of pressure measurements. The DSMC method compared well with the measurements from each apparatus at all axial stations and provided a more accurate prediction of the flow than the continuum method, verifying the validity of DSMC for such calculations.

The "trapped fraction" and interfacial jumps of concentration in fission products release from coated fuel particles

NASA Astrophysics Data System (ADS)

Ivanov, A. S.; Rusinkevich, A. A.; Taran, M. D.

2018-01-01

The FP Kinetics computer code [1] designed for calculation of fission products release from HTGR coated fuel particles was modified to allow consideration of chemical bonding, effects of limited solubility and component concentration jumps at interfaces between coating layers. Curves of Cs release from coated particles calculated with the FP Kinetics and PARFUME [2] codes were compared. It has been found that the consideration of concentration jumps at silicon carbide layer interfaces allows giving an explanation of some experimental data on Cs release obtained from post-irradiation heating tests. The need to perform experiments for measurement of solubility limits in coating materials was noted.

TRANSITION FROM KINETIC TO MHD BEHAVIOR IN A COLLISIONLESS PLASMA

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

Parashar, Tulasi N.; Matthaeus, William H.; Shay, Michael A.

The study of kinetic effects in heliospheric plasmas requires representation of dynamics at sub-proton scales, but in most cases the system is driven by magnetohydrodynamic (MHD) activity at larger scales. The latter requirement challenges available computational resources, which raises the question of how large such a system must be to exhibit MHD traits at large scales while kinetic behavior is accurately represented at small scales. Here we study this implied transition from kinetic to MHD-like behavior using particle-in-cell (PIC) simulations, initialized using an Orszag–Tang Vortex. The PIC code treats protons, as well as electrons, kinetically, and we address the questionmore » of interest by examining several different indicators of MHD-like behavior.« less

Enabling Microscopic Simulators to Perform System Level Tasks: A System-Identification Based, Closure-on-Demand Toolkit for Multiscale Simulation Stability/Bifurcation Analysis, Optimization and Control

DTIC Science & Technology

2006-10-01

The objective was to construct a bridge between existing and future microscopic simulation codes ( kMC , MD, MC, BD, LB etc.) and traditional, continuum...kinetic Monte Carlo, kMC , equilibrium MC, Lattice-Boltzmann, LB, Brownian Dynamics, BD, or general agent-based, AB) simulators. It also, fortuitously...cond-mat/0310460 at arXiv.org. 27. Coarse Projective kMC Integration: Forward/Reverse Initial and Boundary Value Problems", R. Rico-Martinez, C. W

Flow of rarefied gases over two-dimensional bodies

NASA Technical Reports Server (NTRS)

Jeng, Duen-Ren; De Witt, Kenneth J.; Keith, Theo G., Jr.; Chung, Chan-Hong

1989-01-01

A kinetic-theory analysis is made of the flow of rarefied gases over two-dimensional bodies of arbitrary curvature. The Boltzmann equation simplified by a model collision integral is written in an arbitrary orthogonal curvilinear coordinate system, and solved by means of finite-difference approximation with the discrete ordinate method. A numerical code is developed which can be applied to any two-dimensional submerged body of arbitrary curvature for the flow regimes from free-molecular to slip at transonic Mach numbers. Predictions are made for the case of a right circular cylinder.

LIF measurements and chemical kinetic analysis of methylidyne formation in high-pressure counter-flow partially premixed and non-premixed flames

NASA Astrophysics Data System (ADS)

Naik, S. V.; Laurendeau, N. M.

2004-11-01

We report quantitative, spatially resolved, linear laser-induced fluorescence (LIF) measurements of methylidyne concentration ([CH]) in laminar, methane air, counter-flow partially premixed and non-premixed flames using excitation near 431.5 nm in the A X (0,0) band. For partially premixed flames, fuel-side equivalence ratios (ϕB) of 1.45, 1.6 and 2.0 are studied at pressures of 1, 3, 6, 9 and 12 atm. For non-premixed flames, the fuel-side mixture consists of 25% CH4 and 75% N2; measurements are obtained at pressures of 1, 2, 3, 4, 5, 6, 9 and 12 atm. The quantitative CH measurements are compared with predictions from an opposed-flow flame code utilizing two GRI chemical kinetic mechanisms (versions 2.11 and 3.0). LIF measurements of [CH] are corrected for variations in the quenching rate coefficient by using major species concentrations and temperatures generated by the code along with suitable quenching cross sections for CH available from the literature. A pathway analysis provides relative contributions from important elementary reactions to the total amount of CH produced at various pressures. Key reactions controlling peak CH concentrations are also identified by using a sensitivity analysis. For the partially premixed flames, measured CH profiles are reproduced reasonably well by GRI 3.0, although some quantitative disagreement exists at all pressures. Two CH radical peaks are observed for ϕB=1.45 and ϕB=1.6 at pressures above 3 atm. Peak CH concentrations for the non-premixed flames are significantly underpredicted by GRI 3.0. The latter agrees with previously reported NO concentrations, which are also underpredicted in these same high-pressure counter-flow diffusion flames.

NCC: A Physics-Based Design and Analysis Tool for Combustion Systems

NASA Technical Reports Server (NTRS)

Liu, Nan-Suey; Quealy, Angela

2000-01-01

The National Combustion Code (NCC) is an integrated system of computer codes for physics-based design and analysis of combustion systems. It uses unstructured meshes and runs on parallel computing platforms. The NCC is composed of a set of distinct yet closely related modules. They are: (1) a gaseous flow module solving 3-D Navier-Stokes equations; (2) a turbulence module containing the non-linear k-epsilon models; (3) a chemistry module using either the conventional reduced kinetics approach of solving species equations or the Intrinsic Low Dimensional Manifold (ILDM) kinetics approach of table looking up in conjunction with solving the equations of the progressive variables; (4) a turbulence-chemistry interaction module including the option of solving the joint probability density function (PDF) for species and enthalpy; and (5) a spray module for solving the liquid phase equations. In early 1995, an industry-government team was formed to develop the NCC. In July 1998, the baseline beta version was completed and presented in two NCC sessions at the 34th AIAA/ASME/SAE/ASEE Joint Propulsion Conference & Exhibit, July 1998. An overview of this baseline beta version was presented at the NASA HPCCP/CAS Workshop 98, August 1998. Since then, the effort has been focused on the streamlining, validation, and enhancement of the th baseline beta version. The progress is presented in two NCC sessions at the AIAA 38 Aerospace Sciences Meeting & Exhibit, January 2000. At this NASA HPCCP/CAS Workshop 2000, an overview of the NCC papers presented at the AIAA 38 th Aerospace Sciences Meeting & Exhibit is presented, with emphasis on the reduction of analysis time of simulating the (gaseous) reacting flows in full combustors. In addition, results of NCC simulation of a modern turbofan combustor will also be reported.

Joint reconstruction of dynamic PET activity and kinetic parametric images using total variation constrained dictionary sparse coding

NASA Astrophysics Data System (ADS)

Yu, Haiqing; Chen, Shuhang; Chen, Yunmei; Liu, Huafeng

2017-05-01

Dynamic positron emission tomography (PET) is capable of providing both spatial and temporal information of radio tracers in vivo. In this paper, we present a novel joint estimation framework to reconstruct temporal sequences of dynamic PET images and the coefficients characterizing the system impulse response function, from which the associated parametric images of the system macro parameters for tracer kinetics can be estimated. The proposed algorithm, which combines statistical data measurement and tracer kinetic models, integrates a dictionary sparse coding (DSC) into a total variational minimization based algorithm for simultaneous reconstruction of the activity distribution and parametric map from measured emission sinograms. DSC, based on the compartmental theory, provides biologically meaningful regularization, and total variation regularization is incorporated to provide edge-preserving guidance. We rely on techniques from minimization algorithms (the alternating direction method of multipliers) to first generate the estimated activity distributions with sub-optimal kinetic parameter estimates, and then recover the parametric maps given these activity estimates. These coupled iterative steps are repeated as necessary until convergence. Experiments with synthetic, Monte Carlo generated data, and real patient data have been conducted, and the results are very promising.

Final Report: Molecular mechanisms and kinetics of microbial anaerobic nitrate-dependent U(IV) and Fe(II) oxidation

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

O'Day, Peggy A.; Asta, Maria P.; Kanematsu, Masakazu

2015-02-27

In this project, we combined molecular genetic, spectroscopic, and microscopic techniques with kinetic and reactive transport studies to describe and quantify biotic and abiotic mechanisms underlying anaerobic, nitrate-dependent U(IV) and Fe(II) oxidation, which influences the long-term efficacy of in situ reductive immobilization of uranium at DOE sites. In these studies, Thiobacillus denitrificans, an autotrophic bacterium that catalyzes anaerobic U(IV) and Fe(II) oxidation, was used to examine coupled oxidation-reduction processes under either biotic (enzymatic) or abiotic conditions in batch and column experiments with biogenically produced UIVO2(s). Synthesis and quantitative analysis of coupled chemical and transport processes were done with the reactivemore » transport modeling code Crunchflow. Research focused on identifying the primary redox proteins that catalyze metal oxidation, environmental factors that influence protein expression, and molecular-scale geochemical factors that control the rates of biotic and abiotic oxidation.« less

Saturation mechanisms of backward stimulated Raman scattering in a one-dimensional geometry

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

Friou, A.; Bénisti, D.; Gremillet, L.

2013-10-15

In this paper, we investigate the saturation mechanisms of backward stimulated Raman scattering (BSRS) induced by nonlinear kinetic effects. In particular, we stress the importance of accounting for both the nonlinear frequency shift of the electron plasma wave and the growth of sidebands, in order to understand what stops the coherent growth of Raman scattering. Using a Bernstein-Greene-Kruskal approach, we provide an estimate for the maximum amplitude reached by a BSRS-driven plasma wave after the phase of monotonic growth. This estimate is in very good agreement with the results from kinetic simulations of stimulated Raman scattering using both a Vlasovmore » and a Particle in Cell code. Our analysis, which may be generalized to a multidimensional geometry, should provide a means to estimate the limits of backward Raman amplification or the effectiveness of strategies that aim at strongly reducing Raman reflectivity in a fusion plasma.« less

Mega-Scale Simulation of Multi-Layer Devices-- Formulation, Kinetics, and Visualization

DTIC Science & Technology

1994-07-28

prototype code STRIDE, also initially developed under ARO support. The focus of the ARO supported research activities has been in the areas of multi ... FORTRAN -77. During its fifteen-year life- span several generations of researchers have modified the code . Due to this continual develop- ment, the...behavior. The replacement of the linear solver had no effect on the remainder of the code . We replaced the existing solver with a distributed multi -frontal

TNT Prout-Tompkins Kinetics Calibration with PSUADE

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

Wemhoff, A P; Hsieh, H

2007-04-11

We used the code PSUADE to calibrate Prout-Tompkins kinetic parameters for pure recrystallized TNT. The calibration was based on ALE3D simulations of a series of One Dimensional Time to Explosion (ODTX) experiments. The resultant kinetic parameters differed from TNT data points with an average error of 28%, which is slightly higher than the value of 23% previously calculated using a two-point optimization. The methodology described here provides a basis for future calibration studies using PSUADE. The files used in the procedure are listed in the Appendix.

Numerical Analysis of the Trailblazer Inlet Flowfield for Hypersonic Mach Numbers

NASA Technical Reports Server (NTRS)

Steffen, C. J., Jr.; DeBonis, J. R.

1999-01-01

A study of the Trailblazer vehicle inlet was conducted using the Global Air Sampling Program (GASP) code for flight Mach numbers ranging from 4-12. Both perfect gas and finite rate chemical analysis were performed with the intention of making detailed comparisons between the two results. Inlet performance was assessed using total pressure recovery and kinetic energy efficiency. These assessments were based upon a one-dimensional stream-thrust-average of the axisymmetric flowfield. Flow visualization utilized to examine the detailed shock structures internal to this mixed-compression inlet. Kinetic energy efficiency appeared to be the least sensitive to differences between the perfect gas and finite rate chemistry results. Total pressure recovery appeared to be the most sensitive discriminator between the perfect gas and finite rate chemistry results for flight Mach numbers above Mach 6. Adiabatic wall temperature was consistently overpredicted by the perfect gas model for flight Mach numbers above Mach 4. The predicted shock structures were noticeably different for Mach numbers from 6-12. At Mach 4, the perfect gas and finite rate chemistry models collapse to the same result.

Analysis of fluid fuel flow to the neutron kinetics on molten salt reactor FUJI-12

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

Aji, Indarta Kuncoro, E-mail: indartaaji@s.itb.ac.id; Waris, Abdul, E-mail: awaris@fi.itb.ac.id; Permana, Sidik

Molten Salt Reactor is a reactor are operating with molten salt fuel flowing. This condition interpret that the neutron kinetics of this reactor is affected by the flow rate of the fuel. This research analyze effect by the alteration velocity of the fuel by MSR type Fuji-12, with fuel composition LiF-BeF{sub 2}-ThF{sub 4}-{sup 233}UF{sub 4} respectively 71.78%-16%-11.86%-0.36%. Calculation process in this study is performed numerically by SOR and finite difference method use C programming language. Data of reactivity, neutron flux, and the macroscopic fission cross section for calculation process obtain from SRAC-CITATION (Standard thermal Reactor Analysis Code) and JENDL-4.0 datamore » library. SRAC system designed and developed by JAEA (Japan Atomic Energy Agency). This study aims to observe the effect of the velocity of fuel salt to the power generated from neutron precursors at fourth year of reactor operate (last critical condition) with number of multiplication effective; 1.0155.« less

Goal-oriented sensitivity analysis for lattice kinetic Monte Carlo simulations

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

Arampatzis, Georgios, E-mail: garab@math.uoc.gr; Department of Mathematics and Statistics, University of Massachusetts, Amherst, Massachusetts 01003; Katsoulakis, Markos A., E-mail: markos@math.umass.edu

2014-03-28

In this paper we propose a new class of coupling methods for the sensitivity analysis of high dimensional stochastic systems and in particular for lattice Kinetic Monte Carlo (KMC). Sensitivity analysis for stochastic systems is typically based on approximating continuous derivatives with respect to model parameters by the mean value of samples from a finite difference scheme. Instead of using independent samples the proposed algorithm reduces the variance of the estimator by developing a strongly correlated-“coupled”- stochastic process for both the perturbed and unperturbed stochastic processes, defined in a common state space. The novelty of our construction is that themore » new coupled process depends on the targeted observables, e.g., coverage, Hamiltonian, spatial correlations, surface roughness, etc., hence we refer to the proposed method as goal-oriented sensitivity analysis. In particular, the rates of the coupled Continuous Time Markov Chain are obtained as solutions to a goal-oriented optimization problem, depending on the observable of interest, by considering the minimization functional of the corresponding variance. We show that this functional can be used as a diagnostic tool for the design and evaluation of different classes of couplings. Furthermore, the resulting KMC sensitivity algorithm has an easy implementation that is based on the Bortz–Kalos–Lebowitz algorithm's philosophy, where events are divided in classes depending on level sets of the observable of interest. Finally, we demonstrate in several examples including adsorption, desorption, and diffusion Kinetic Monte Carlo that for the same confidence interval and observable, the proposed goal-oriented algorithm can be two orders of magnitude faster than existing coupling algorithms for spatial KMC such as the Common Random Number approach. We also provide a complete implementation of the proposed sensitivity analysis algorithms, including various spatial KMC examples, in a supplementary MATLAB source code.« less

Global Magnetosphere Modeling With Kinetic Treatment of Magnetic Reconnection

NASA Astrophysics Data System (ADS)

Toth, G.; Chen, Y.; Gombosi, T. I.; Cassak, P.; Markidis, S.; Peng, B.; Henderson, M. G.

2017-12-01

Global magnetosphere simulations with a kinetic treatment of magnetic reconnection are very challenging because of the large separation of global and kinetic scales. We have developed two algorithms that can overcome these difficulties: 1) the two-way coupling of the global magnetohydrodynamic code with an embedded particle-in-cell model (MHD-EPIC) and 2) the artificial increase of the ion and electron kinetic scales. Both of these techniques improve the efficiency of the simulations by many orders of magnitude. We will describe the techniques and show that they provide correct and meaningful results. Using the coupled model and the increased kinetic scales, we will present global magnetosphere simulations with the PIC domains covering the dayside and/or tail reconnection sites. The simulation results will be compared to and validated with MMS observations.

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

Krasheninnikov, Sergei I.; Angus, Justin; Lee, Wonjae

The goal of the Edge Simulation Laboratory (ESL) multi-institutional project is to advance scientific understanding of the edge plasma region of magnetic fusion devices via a coordinated effort utilizing modern computing resources, advanced algorithms, and ongoing theoretical development. The UCSD team was involved in the development of the COGENT code for kinetic studies across a magnetic separatrix. This work included a kinetic treatment of electrons and multiple ion species (impurities) and accurate collision operators.

Principal component analysis acceleration of rovibrational coarse-grain models for internal energy excitation and dissociation

NASA Astrophysics Data System (ADS)

Bellemans, Aurélie; Parente, Alessandro; Magin, Thierry

2018-04-01

The present work introduces a novel approach for obtaining reduced chemistry representations of large kinetic mechanisms in strong non-equilibrium conditions. The need for accurate reduced-order models arises from compression of large ab initio quantum chemistry databases for their use in fluid codes. The method presented in this paper builds on existing physics-based strategies and proposes a new approach based on the combination of a simple coarse grain model with Principal Component Analysis (PCA). The internal energy levels of the chemical species are regrouped in distinct energy groups with a uniform lumping technique. Following the philosophy of machine learning, PCA is applied on the training data provided by the coarse grain model to find an optimally reduced representation of the full kinetic mechanism. Compared to recently published complex lumping strategies, no expert judgment is required before the application of PCA. In this work, we will demonstrate the benefits of the combined approach, stressing its simplicity, reliability, and accuracy. The technique is demonstrated by reducing the complex quantum N2(g+1Σ) -N(S4u ) database for studying molecular dissociation and excitation in strong non-equilibrium. Starting from detailed kinetics, an accurate reduced model is developed and used to study non-equilibrium properties of the N2(g+1Σ) -N(S4u ) system in shock relaxation simulations.

Experimental program for real gas flow code validation at NASA Ames Research Center

NASA Technical Reports Server (NTRS)

Deiwert, George S.; Strawa, Anthony W.; Sharma, Surendra P.; Park, Chul

1989-01-01

The experimental program for validating real gas hypersonic flow codes at NASA Ames Rsearch Center is described. Ground-based test facilities used include ballistic ranges, shock tubes and shock tunnels, arc jet facilities and heated-air hypersonic wind tunnels. Also included are large-scale computer systems for kinetic theory simulations and benchmark code solutions. Flight tests consist of the Aeroassist Flight Experiment, the Space Shuttle, Project Fire 2, and planetary probes such as Galileo, Pioneer Venus, and PAET.

A fully-implicit Particle-In-Cell Monte Carlo Collision code for the simulation of inductively coupled plasmas

NASA Astrophysics Data System (ADS)

Mattei, S.; Nishida, K.; Onai, M.; Lettry, J.; Tran, M. Q.; Hatayama, A.

2017-12-01

We present a fully-implicit electromagnetic Particle-In-Cell Monte Carlo collision code, called NINJA, written for the simulation of inductively coupled plasmas. NINJA employs a kinetic enslaved Jacobian-Free Newton Krylov method to solve self-consistently the interaction between the electromagnetic field generated by the radio-frequency coil and the plasma response. The simulated plasma includes a kinetic description of charged and neutral species as well as the collision processes between them. The algorithm allows simulations with cell sizes much larger than the Debye length and time steps in excess of the Courant-Friedrichs-Lewy condition whilst preserving the conservation of the total energy. The code is applied to the simulation of the plasma discharge of the Linac4 H- ion source at CERN. Simulation results of plasma density, temperature and EEDF are discussed and compared with optical emission spectroscopy measurements. A systematic study of the energy conservation as a function of the numerical parameters is presented.

Study of neoclassical effects on the pedestal structure in ELMy H-mode plasmas

NASA Astrophysics Data System (ADS)

Pankin, A. Y.; Bateman, G.; Kritz, A. H.; Rafiq, T.; Park, G. Y.; Ku, S.; Chang, C. S.; Snyder, P. B.

2009-11-01

The neoclassical effects on the H-mode pedestal structure are investigated in this study. First principles' kinetic simulations of the neoclassical pedestal dynamics are combined with the MHD stability conditions for triggering ELM crashes that limit the pedestal width and height in H-mode plasmas. The neoclassical kinetic XGC0 code [1] is used to produce systematic scans over plasma parameters including plasma current, elongation, and triangularity. As plasma profiles evolve, the MHD stability limits of these profiles are analyzed with the ideal MHD stability ELITE code [2]. The scalings of the pedestal width and height are presented as a function of the scanned plasma parameters. Simulations with the XGC0 code, which include coupled ion-electron dynamics, yield predictions for both ion and electron pedestal profiles. Differences in the electron and ion pedestal scalings are investigated. [1] C.S. Chang et al, Phys. Plasmas 11 (2004) 2649. [2] P.B. Snyder et al, Phys. Plasmas, 9 (2002) 2037.

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.

SYMTRAN - A Time-dependent Symmetric Tandem Mirror Transport Code

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

Hua, D; Fowler, T

2004-06-15

A time-dependent version of the steady-state radial transport model in symmetric tandem mirrors in Ref. [1] has been coded up and first tests performed. Our code, named SYMTRAN, is an adaptation of the earlier SPHERE code for spheromaks, now modified for tandem mirror physics. Motivated by Post's new concept of kinetic stabilization of symmetric mirrors, it is an extension of the earlier TAMRAC rate-equation code omitting radial transport [2], which successfully accounted for experimental results in TMX. The SYMTRAN code differs from the earlier tandem mirror radial transport code TMT in that our code is focused on axisymmetric tandem mirrorsmore » and classical diffusion, whereas TMT emphasized non-ambipolar transport in TMX and MFTF-B due to yin-yang plugs and non-symmetric transitions between the plugs and axisymmetric center cell. Both codes exhibit interesting but different non-linear behavior.« less

Global fully kinetic models of planetary magnetospheres with iPic3D

NASA Astrophysics Data System (ADS)

Gonzalez, D.; Sanna, L.; Amaya, J.; Zitz, A.; Lembege, B.; Markidis, S.; Schriver, D.; Walker, R. J.; Berchem, J.; Peng, I. B.; Travnicek, P. M.; Lapenta, G.

2016-12-01

We report on the latest developments of our approach to model planetary magnetospheres, mini magnetospheres and the Earth's magnetosphere with the fully kinetic, electromagnetic particle in cell code iPic3D. The code treats electrons and multiple species of ions as full kinetic particles. We review: 1) Why a fully kinetic model and in particular why kinetic electrons are needed for capturing some of the most important aspects of the physics processes of planetary magnetospheres. 2) Why the energy conserving implicit method (ECIM) in its newest implementation [1] is the right approach to reach this goal. We consider the different electron scales and study how the new IECIM can be tuned to resolve only the electron scales of interest while averaging over the unresolved scales preserving their contribution to the evolution. 3) How with modern computing planetary magnetospheres, mini magnetosphere and eventually Earth's magnetosphere can be modeled with fully kinetic electrons. The path from petascale to exascale for iPiC3D is outlined based on the DEEP-ER project [2], using dynamic allocation of different processor architectures (Xeon and Xeon Phi) and innovative I/O technologies.Specifically results from models of Mercury are presented and compared with MESSENGER observations and with previous hybrid (fluid electrons and kinetic ions) simulations. The plasma convection around the planets includes the development of hydrodynamic instabilities at the flanks, the presence of the collisionless shocks, the magnetosheath, the magnetopause, reconnection zones, the formation of the plasma sheet and the magnetotail, and the variation of ion/electron plasma flows when crossing these frontiers. Given the full kinetic nature of our approach we focus on detailed particle dynamics and distribution at locations that can be used for comparison with satellite data. [1] Lapenta, G. (2016). Exactly Energy Conserving Implicit Moment Particle in Cell Formulation. arXiv preprint arXiv:1602.06326.[2] www.deep-er.eu

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.

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.

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

Fu, Guoyong; Budny, Robert; Gorelenkov, Nikolai

We report here the work done for the FY14 OFES Theory Performance Target as given below: "Understanding alpha particle confinement in ITER, the world's first burning plasma experiment, is a key priority for the fusion program. In FY 2014, determine linear instability trends and thresholds of energetic particle-driven shear Alfven eigenmodes in ITER for a range of parameters and profiles using a set of complementary simulation models (gyrokinetic, hybrid, and gyrofluid). Carry out initial nonlinear simulations to assess the effects of the unstable modes on energetic particle transport". In the past year (FY14), a systematic study of the alpha-driven Alfvenmore » modes in ITER has been carried out jointly by researchers from six institutions involving seven codes including the transport simulation code TRANSP (R. Budny and F. Poli, PPPL), three gyrokinetic codes: GEM (Y. Chen, Univ. of Colorado), GTC (J. McClenaghan, Z. Lin, UCI), and GYRO (E. Bass, R. Waltz, UCSD/GA), the hybrid code M3D-K (G.Y. Fu, PPPL), the gyro-fluid code TAEFL (D. Spong, ORNL), and the linear kinetic stability code NOVA-K (N. Gorelenkov, PPPL). A range of ITER parameters and profiles are specified by TRANSP simulation of a hybrid scenario case and a steady-state scenario case. Based on the specified ITER equilibria linear stability calculations are done to determine the stability boundary of alpha-driven high-n TAEs using the five initial value codes (GEM, GTC, GYRO, M3D-K, and TAEFL) and the kinetic stability code (NOVA-K). Both the effects of alpha particles and beam ions have been considered. Finally, the effects of the unstable modes on energetic particle transport have been explored using GEM and M3D-K.« less

Modeling of Plasma Pressure Effects on ELM Suppression With RMP in DIII-D

NASA Astrophysics Data System (ADS)

Orlov, D. M.; Moyer, R. A.; Mordijck, S.; Evans, T. E.; Osborne, T. H.; Snyder, P. B.; Unterberg, E. A.; Fenstermacher, M. E.

2009-11-01

Resonant magnetic perturbations (RMPs) are used to control the pedestal pressure gradient in both low and high (ν3^*) DIII-D plasmas. In this work we have analyzed several discharges with different levels of triangularity, different neutral beam injection power levels, and with, βN ranging from 1.5 to 2.3. The field line integration code TRIP3D was used to model the magnetic perturbation in ELMing and ELM suppressed phases during the RMP pulse. The results of this modeling showed very little effect of βN on the structure of the vacuum magnetic field during ELM suppression using n=3 RMPs. Kinetic equilibrium reconstructions showed a decrease in bootstrap current during RMP. Linear peeling-ballooning stability analysis performed with the ELITE code suggested that the ELMs, which persist during RMP, i.e. ELMing still is observed, are not Type I ELMs. Identification of these Dα spikes is an ongoing work.

Kinetic simulations of scrape-off layer physics in the DIII-D tokamak

DOE PAGES

Churchill, Randy M.; Canik, John M.; Chang, C. S.; ...

2016-12-27

Simulations using the fully kinetic code XGCa were undertaken to explore the impact of kinetic effects on scrape-off layer (SOL) physics in DIII-D H-mode plasmas. XGCa is a total- f, gyrokinetic code which self-consistently calculates the axisymmetric electrostatic potential and plasma dynamics, and includes modules for Monte Carlo neutral transport. Fluid simulations are normally used to simulate the SOL, due to its high collisionality. However, depending on plasma conditions, a number of discrepancies have been observed between experiment and leading SOL fluid codes (e.g. SOLPS), including underestimating outer target temperatures, radial electric field in the SOL, parallel ion SOL flowsmore » at the low field side, and impurity radiation. Many of these discrepancies may be linked to the fluid treatment, and might be resolved by including kinetic effects in SOL simulations. The XGCa simulation of the DIII-D tokamak in a nominally sheath-limited regime show many noteworthy features in the SOL. The density and ion temperature are higher at the low-field side, indicative of ion orbit loss. The SOL ion Mach flows are at experimentally relevant levels ( Mi ~0.5), with similar shapes and poloidal variation as observed in various tokamaks. Surprisingly, the ion Mach flows close to the sheath edge remain subsonic, in contrast to the typical fluid Bohm criterion requiring ion flows to be above sonic at the sheath edge. Related to this are the presence of elevated sheath potentials, eΔΦ/T e ~ 3–4, over most of the SOL, with regions in the near-SOL close to the separatrix having eΔΦ/Te > 4. Finally, these two results at the sheath edge are a consequence of non-Maxwellian features in the ions and electrons there.« less

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).

Microbially Mediated Kinetic Sulfur Isotope Fractionation: Reactive Transport Modeling Benchmark

NASA Astrophysics Data System (ADS)

Wanner, C.; Druhan, J. L.; Cheng, Y.; Amos, R. T.; Steefel, C. I.; Ajo Franklin, J. B.

2014-12-01

Microbially mediated sulfate reduction is a ubiquitous process in many subsurface systems. Isotopic fractionation is characteristic of this anaerobic process, since sulfate reducing bacteria (SRB) favor the reduction of the lighter sulfate isotopologue (S32O42-) over the heavier isotopologue (S34O42-). Detection of isotopic shifts have been utilized as a proxy for the onset of sulfate reduction in subsurface systems such as oil reservoirs and aquifers undergoing uranium bioremediation. Reactive transport modeling (RTM) of kinetic sulfur isotope fractionation has been applied to field and laboratory studies. These RTM approaches employ different mathematical formulations in the representation of kinetic sulfur isotope fractionation. In order to test the various formulations, we propose a benchmark problem set for the simulation of kinetic sulfur isotope fractionation during microbially mediated sulfate reduction. The benchmark problem set is comprised of four problem levels and is based on a recent laboratory column experimental study of sulfur isotope fractionation. Pertinent processes impacting sulfur isotopic composition such as microbial sulfate reduction and dispersion are included in the problem set. To date, participating RTM codes are: CRUNCHTOPE, TOUGHREACT, MIN3P and THE GEOCHEMIST'S WORKBENCH. Preliminary results from various codes show reasonable agreement for the problem levels simulating sulfur isotope fractionation in 1D.

Combustion-acoustic stability analysis for premixed gas turbine combustors

NASA Technical Reports Server (NTRS)

Darling, Douglas; Radhakrishnan, Krishnan; Oyediran, Ayo; Cowan, Lizabeth

1995-01-01

Lean, prevaporized, premixed combustors are susceptible to combustion-acoustic instabilities. A model was developed to predict eigenvalues of axial modes for combustion-acoustic interactions in a premixed combustor. This work extends previous work by including variable area and detailed chemical kinetics mechanisms, using the code LSENS. Thus the acoustic equations could be integrated through the flame zone. Linear perturbations were made of the continuity, momentum, energy, chemical species, and state equations. The qualitative accuracy of our approach was checked by examining its predictions for various unsteady heat release rate models. Perturbations in fuel flow rate are currently being added to the model.

Modeling of short fiber reinforced injection moulded composite

NASA Astrophysics Data System (ADS)

Kulkarni, A.; Aswini, N.; Dandekar, C. R.; Makhe, S.

2012-09-01

A micromechanics based finite element model (FEM) is developed to facilitate the design of a new production quality fiber reinforced plastic injection molded part. The composite part under study is composed of a polyetheretherketone (PEEK) matrix reinforced with 30% by volume fraction of short carbon fibers. The constitutive material models are obtained by using micromechanics based homogenization theories. The analysis is carried out by successfully coupling two commercial codes, Moldflow and ANSYS. Moldflow software is used to predict the fiber orientation by considering the flow kinetics and molding parameters. Material models are inputted into the commercial software ANSYS as per the predicted fiber orientation and the structural analysis is carried out. Thus in the present approach a coupling between two commercial codes namely Moldflow and ANSYS has been established to enable the analysis of the short fiber reinforced injection moulded composite parts. The load-deflection curve is obtained based on three constitutive material model namely an isotropy, transversely isotropy and orthotropy. Average values of the predicted quantities are compared to experimental results, obtaining a good correlation. In this manner, the coupled Moldflow-ANSYS model successfully predicts the load deflection curve of a composite injection molded part.

Combining electromagnetic gyro-kinetic particle-in-cell simulations with collisions

NASA Astrophysics Data System (ADS)

Slaby, Christoph; Kleiber, Ralf; Könies, Axel

2017-09-01

It has been an open question whether for electromagnetic gyro-kinetic particle-in-cell (PIC) simulations pitch-angle collisions and the recently introduced pullback transformation scheme (Mishchenko et al., 2014; Kleiber et al., 2016) are consistent. This question is positively answered by comparing the PIC code EUTERPE with an approach based on an expansion of the perturbed distribution function in eigenfunctions of the pitch-angle collision operator (Legendre polynomials) to solve the electromagnetic drift-kinetic equation with collisions in slab geometry. It is shown how both approaches yield the same results for the frequency and damping rate of a kinetic Alfvén wave and how the perturbed distribution function is substantially changed by the presence of pitch-angle collisions.

New Multi-group Transport Neutronics (PHISICS) Capabilities for RELAP5-3D and its Application to Phase I of the OECD/NEA MHTGR-350 MW Benchmark

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

Gerhard Strydom; Cristian Rabiti; Andrea Alfonsi

2012-10-01

PHISICS is a neutronics code system currently under development at the Idaho National Laboratory (INL). Its goal is to provide state of the art simulation capability to reactor designers. The different modules for PHISICS currently under development are a nodal and semi-structured transport core solver (INSTANT), a depletion module (MRTAU) and a cross section interpolation (MIXER) module. The INSTANT module is the most developed of the mentioned above. Basic functionalities are ready to use, but the code is still in continuous development to extend its capabilities. This paper reports on the effort of coupling the nodal kinetics code package PHISICSmore » (INSTANT/MRTAU/MIXER) to the thermal hydraulics system code RELAP5-3D, to enable full core and system modeling. This will enable the possibility to model coupled (thermal-hydraulics and neutronics) problems with more options for 3D neutron kinetics, compared to the existing diffusion theory neutron kinetics module in RELAP5-3D (NESTLE). In the second part of the paper, an overview of the OECD/NEA MHTGR-350 MW benchmark is given. This benchmark has been approved by the OECD, and is based on the General Atomics 350 MW Modular High Temperature Gas Reactor (MHTGR) design. The benchmark includes coupled neutronics thermal hydraulics exercises that require more capabilities than RELAP5-3D with NESTLE offers. Therefore, the MHTGR benchmark makes extensive use of the new PHISICS/RELAP5-3D coupling capabilities. The paper presents the preliminary results of the three steady state exercises specified in Phase I of the benchmark using PHISICS/RELAP5-3D.« less

Modeling of thermo-mechanical and irradiation behavior of mixed oxide fuel for sodium fast reactors

NASA Astrophysics Data System (ADS)

Karahan, Aydın; Buongiorno, Jacopo

2010-01-01

An engineering code to model the irradiation behavior of UO2-PuO2 mixed oxide fuel pins in sodium-cooled fast reactors was developed. The code was named fuel engineering and structural analysis tool (FEAST-OXIDE). FEAST-OXIDE has several modules working in coupled form with an explicit numerical algorithm. These modules describe: (1) fission gas release and swelling, (2) fuel chemistry and restructuring, (3) temperature distribution, (4) fuel-clad chemical interaction and (5) fuel-clad mechanical analysis. Given the fuel pin geometry, composition and irradiation history, FEAST-OXIDE can analyze fuel and cladding thermo-mechanical behavior at both steady-state and design-basis transient scenarios. The code was written in FORTRAN-90 program language. The mechanical analysis module implements the LIFE algorithm. Fission gas release and swelling behavior is described by the OGRES and NEFIG models. However, the original OGRES model has been extended to include the effects of joint oxide gain (JOG) formation on fission gas release and swelling. A detailed fuel chemistry model has been included to describe the cesium radial migration and JOG formation, oxygen and plutonium radial distribution and the axial migration of cesium. The fuel restructuring model includes the effects of as-fabricated porosity migration, irradiation-induced fuel densification, grain growth, hot pressing and fuel cracking and relocation. Finally, a kinetics model is included to predict the clad wastage formation. FEAST-OXIDE predictions have been compared to the available FFTF, EBR-II and JOYO databases, as well as the LIFE-4 code predictions. The agreement was found to be satisfactory for steady-state and slow-ramp over-power accidents.

Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: General formulation and removal of singularities

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

Ndong, Mamadou; Lauvergnat, David; Nauts, André

2013-11-28

We present new techniques for an automatic computation of the kinetic energy operator in analytical form. These techniques are based on the use of the polyspherical approach and are extended to take into account Cartesian coordinates as well. An automatic procedure is developed where analytical expressions are obtained by symbolic calculations. This procedure is a full generalization of the one presented in Ndong et al., [J. Chem. Phys. 136, 034107 (2012)]. The correctness of the new implementation is analyzed by comparison with results obtained from the TNUM program. We give several illustrations that could be useful for users of themore » code. In particular, we discuss some cyclic compounds which are important in photochemistry. Among others, we show that choosing a well-adapted parameterization and decomposition into subsystems can allow one to avoid singularities in the kinetic energy operator. We also discuss a relation between polyspherical and Z-matrix coordinates: this comparison could be helpful for building an interface between the new code and a quantum chemistry package.« less

Nonlinear Two Fluid and Kinetic ELM Simulations

NASA Astrophysics Data System (ADS)

Strauss, H. R.; Sugiyama, L.; Chang, C. S.; Ku, S.; Hientzsch, B.; Breslau, J.; Park, W.; Samtaney, R.; Adams, M.; Jardin, S.

2006-04-01

Simulations of ELMs using dissipative MHD, two fluid MHD, and neoclassical kinetic physics models are being carried out using the M3D code [1]. Resistive MHD simulations of nonlinear edge pressure and current driven instabilities have been performed, initialized with realistic DIIID equilibria. Simulations show the saturation of the modes and relaxation of equilbrium profiles. Linear simulations including two fluid effects show the stabilization of toroidal mode number n = 10 modes, when the Hall parameter H, the ratio of ion skin depth to major radius, exceeds a threshhold. Nonlinear simulations are being done including gyroviscous stabilization. Kinetic effects are incorporated by coupling with the XGC code [2], which is able to simulate the edge plasma density and pressure pedestal buildup. These profiles are being used to initialize M3D simulations of an ELM crash and pedestal relaxation. The goal is to simulate an ELM cycle. [1] Park, W., Belova, E.V., Fu, G.Y., Tang, X.Z., Strauss, H.R., Sugiyama, L.E., Phys. Plas. 6, 1796 (1999).[2] Chang, C.S., Ku, S., and Weitzner, H., Phys. Plas. 11, 2649 (2004)

Theoretical Kinetics Analysis for Ḣ Atom Addition to 1,3-Butadiene and Related Reactions on the Ċ4H7 Potential Energy Surface.

PubMed

Li, Yang; Klippenstein, Stephen J; Zhou, Chong-Wen; Curran, Henry J

2017-10-12

The oxidation chemistry of the simplest conjugated hydrocarbon, 1,3-butadiene, can provide a first step in understanding the role of polyunsaturated hydrocarbons in combustion and, in particular, an understanding of their contribution toward soot formation. On the basis of our previous work on propene and the butene isomers (1-, 2-, and isobutene), it was found that the reaction kinetics of Ḣ-atom addition to the C═C double bond plays a significant role in fuel consumption kinetics and influences the predictions of high-temperature ignition delay times, product species concentrations, and flame speed measurements. In this study, the rate constants and thermodynamic properties for Ḣ-atom addition to 1,3-butadiene and related reactions on the Ċ 4 H 7 potential energy surface have been calculated using two different series of quantum chemical methods and two different kinetic codes. Excellent agreement is obtained between the two different kinetics codes. The calculated results including zero-point energies, single-point energies, rate constants, barrier heights, and thermochemistry are systematically compared among the two quantum chemical methods. 1-Methylallyl (Ċ 4 H 7 1-3) and 3-buten-1-yl (Ċ 4 H 7 1-4) radicals and C 2 H 4 + Ċ 2 H 3 are found to be the most important channels and reactivity-promoting products, respectively. We calculated that terminal addition is dominant (>80%) compared to internal Ḣ-atom addition at all temperatures in the range 298-2000 K. However, this dominance decreases with increasing temperature. The calculated rate constants for the bimolecular reaction C 4 H 6 + Ḣ → products and C 2 H 4 + Ċ 2 H 3 → products are in excellent agreement with both experimental and theoretical results from the literature. For selected C 4 species, the calculated thermochemical values are also in good agreement with literature data. In addition, the rate constants for H atom abstraction by Ḣ atoms have also been calculated, and it is found that abstraction from the central carbon atoms is the dominant channel (>70%) at temperatures in the range of 298-2000 K. Finally, by incorporating our calculated rate constants for both Ḣ atom addition and abstraction into our recently developed 1,3-butadiene model, we show that laminar flame speed predictions are significantly improved, emphasizing the value of this study.

Global linear gyrokinetic simulations for LHD including collisions

NASA Astrophysics Data System (ADS)

Kauffmann, K.; Kleiber, R.; Hatzky, R.; Borchardt, M.

2010-11-01

The code EUTERPE uses a Particle-In-Cell (PIC) method to solve the gyrokinetic equation globally (full radius, full flux surface) for three-dimensional equilibria calculated with VMEC. Recently this code has been extended to include multiple kinetic species and electromagnetic effects. Additionally, a pitch-angle scattering operator has been implemented in order to include collisional effects in the simulation of instabilities and to be able to simulate neoclassical transport. As a first application of this extended code we study the effects of collisions on electrostatic ion-temperature-gradient (ITG) instabilities in LHD.

An Initial Study of the Sensitivity of Aircraft Vortex Spacing System (AVOSS) Spacing Sensitivity to Weather and Configuration Input Parameters

NASA Technical Reports Server (NTRS)

Riddick, Stephen E.; Hinton, David A.

2000-01-01

A study has been performed on a computer code modeling an aircraft wake vortex spacing system during final approach. This code represents an initial engineering model of a system to calculate reduced approach separation criteria needed to increase airport productivity. This report evaluates model sensitivity toward various weather conditions (crosswind, crosswind variance, turbulent kinetic energy, and thermal gradient), code configurations (approach corridor option, and wake demise definition), and post-processing techniques (rounding of provided spacing values, and controller time variance).

A publicly available SSC+EC code.

NASA Astrophysics Data System (ADS)

Georganopoulos, M.; Perlman, E. S.; Kazanas, D.; Wingert, B.; Castro, R.

2004-08-01

We present a time-dependent one zone SSC+EC code that takes into account the KN-cross section, and calculates self-consistently all orders of Compton scattering. In particular, it produces separate results for the first order Compton component, and for the total Compton emission. The kinetic equation is solved using a stable implicit scheme, and the user can select from a range of physically motivated temporal electron injection profile. The code is written in C, is fully documented and will soon be publicly available through the Internet, along with a set of IDL visualization routines.

REX3DV1.0

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

Holm, Elizabeth A.

2002-03-28

This code is a FORTRAN code for three-dimensional Monte Carol Potts Model (MCPM) Recrystallization and grain growth. A continuum grain structure is mapped onto a three-dimensional lattice. The mapping procedure is analogous to color bitmapping the grain structure; grains are clusters of pixels (sites) of the same color (spin). The total system energy is given by the Pott Hamiltonian and the kinetics of grain growth are determined through a Monte Carlo technique with a nonconserved order parameter (Glauber dynamics). The code can be compiled and run on UNIX/Linux platforms.

Nuclear reactor transient analysis via a quasi-static kinetics Monte Carlo method

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

Jo, YuGwon; Cho, Bumhee; Cho, Nam Zin, E-mail: nzcho@kaist.ac.kr

2015-12-31

The predictor-corrector quasi-static (PCQS) method is applied to the Monte Carlo (MC) calculation for reactor transient analysis. To solve the transient fixed-source problem of the PCQS method, fission source iteration is used and a linear approximation of fission source distributions during a macro-time step is introduced to provide delayed neutron source. The conventional particle-tracking procedure is modified to solve the transient fixed-source problem via MC calculation. The PCQS method with MC calculation is compared with the direct time-dependent method of characteristics (MOC) on a TWIGL two-group problem for verification of the computer code. Then, the results on a continuous-energy problemmore » are presented.« less

Application of Detailed Chemical Kinetics to Combustion Instability Modeling

DTIC Science & Technology

2016-01-04

the stability characteristics. 15. SUBJECT TERMS N /A 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT 18. NUMBER OF PAGES 19a...include area code) N /A Standard Form 298 (Rev. 8-98) Prescribed by ANSI Std. 239.18 Application of Detailed Chemical Kinetics to Combustion...Frenklach, M., Moriarty, N ., Eiteneer, B., Goldenberg, M., Bowman, C., Hanson, R., Song, S., W. Gardiner, J., Lissianski, V., and Qin, Z., “GRI-Mech 3.0

Effects of CO addition on the characteristics of laminar premixed CH{sub 4}/air opposed-jet flames

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

Wu, C.-Y.; Chao, Y.-C.; Chen, C.-P.

2009-02-15

The effects of CO addition on the characteristics of premixed CH{sub 4}/air opposed-jet flames are investigated experimentally and numerically. Experimental measurements and numerical simulations of the flame front position, temperature, and velocity are performed in stoichiometric CH{sub 4}/CO/air opposed-jet flames with various CO contents in the fuel. Thermocouple is used for the determination of flame temperature, velocity measurement is made using particle image velocimetry (PIV), and the flame front position is measured by direct photograph as well as with laser-induced predissociative fluorescence (LIPF) of OH imaging techniques. The laminar burning velocity is calculated using the PREMIX code of Chemkin collectionmore » 3.5. The flame structures of the premixed stoichiometric CH{sub 4}/CO/air opposed-jet flames are simulated using the OPPDIF package with GRI-Mech 3.0 chemical kinetic mechanisms and detailed transport properties. The measured flame front position, temperature, and velocity of the stoichiometric CH{sub 4}/CO/air flames are closely predicted by the numerical calculations. Detailed analysis of the calculated chemical kinetic structures reveals that as the CO content in the fuel is increased from 0% to 80%, CO oxidation (R99) increases significantly and contributes to a significant level of heat-release rate. It is also shown that the laminar burning velocity reaches a maximum value (57.5 cm/s) at the condition of 80% of CO in the fuel. Based on the results of sensitivity analysis, the chemistry of CO consumption shifts to the dry oxidation kinetics when CO content is further increased over 80%. Comparison between the results of computed laminar burning velocity, flame temperature, CO consumption rate, and sensitivity analysis reveals that the effect of CO addition on the laminar burning velocity of the stoichiometric CH{sub 4}/CO/air flames is due mostly to the transition of the dominant chemical kinetic steps. (author)« less

Alfvénic wave packets collision in a kinetic plasma

NASA Astrophysics Data System (ADS)

Pezzi, Oreste; Parashar, Tulasi N.; Servidio, Sergio; Valentini, Francesco; Malara, Francesco; Matthaeus, William H.; Veltri, Pierluigi

2016-04-01

The problem of two colliding and counter-propagating Alfvénic wave packets has been investigated in detail since the late Seventies. In particular Moffatt [1] and Parker [2] showed that, in the framework of the incompressible magnetohydrodynamics (MHD), nonlinear interactions can develop only during the overlapping of the two packets. Here we describe a similar problem in the framework of the kinetic physics. The collision of two quasi-Alfvénic packets has been analyzed by means of MHD, Hall-MHD and kinetic simulations performed with two different hybrid codes: a PIC code [3] and a Vlasov-Maxwell code [4]. Due to the huge computational cost, only a 2D-3V phase space is allowed (two dimensions in the physical space, three dimensions in the velocity space). Preliminary results suggest that, as well as in the MHD case, the most relevant nonlinear effects occur during the overlapping of the two packets. For both the PIC and Vlasov cases, strong temperature anisotropies are present during the evolution of the wave packets. Moreover, due to the absence of numerical noise, Vlasov simulations show that the collision of the counter-propagating solitary waves produces a significant beam in the velocity distribution functions [5], which, instead, cannot be appreciated in PIC simulations. We remark that, beyond the interest of studying a well-known MHD problem in the realm of the kinetic physics, our results allows also to compare different numerical codes. [1] H.K. Moffatt, Field generation in electrically conducting fluids (Cambridge University Press, 1978). [2] E.N. Parker, Cosmical magnetic fields: their origin and their activity (Oxford University Press, 1979). [3] T.N. Parashar, M.A. Shay, P.A. Cassak and W.H. Matthaeus, Physics of Plasmas 16, 032310 (2009). [4] F. Valentini, P. Trávníček, F. Califano, P. Hellinger & A. Mangeney, Journal of Computational Physics 225, 753-770 (2007). [5] J. He, C. Tu, E. Marsch, C.H. Chen, L. Wang, Z. Pei, L. Zhang, C.S. Salem and S.D. Bale, The Astrophysical Journal Letters 813, L30 (2015).

Collisions of two Alfvénic wave packets in a kinetic plasma

NASA Astrophysics Data System (ADS)

Pezzi, O.; Servidio, S.; Valentini, F.; Parashar, T.; Malara, F.; Matthaeus, W. H.; Veltri, P.

2016-12-01

The problem of two colliding and counter-propagating Alfvénic wave packets has been investigated in detail since the late Seventies. In particular Moffatt [1] and Parker [2] showed that, in the framework of the incompressible magnetohydrodynamics (MHD), nonlinear interactions can develop only during the overlapping of the two packets. Here we describe a similar problem in the framework of the kinetic physics. The collision of two quasi-Alfvénic packets has been analyzed by means of MHD, Hall-MHD and kinetic simulations performed with two different hybrid codes: a PIC code [3] and a Vlasov-Maxwell code [4]. Due to the huge computational cost, only a 2D-3V phase space is allowed (two dimensions in the physical space, three dimensions in the velocity space). Preliminary results suggest that, as well as in the MHD case, the most relevant nonlinear effects occur during the overlapping of the two packets. For both the PIC and Vlasov cases, strong temperature anisotropies are present during the evolution of the wave packets. Moreover, due to the absence of numerical noise, Vlasov simulations show that the collision of the counter-propagating solitary waves produces a significant beam in the velocity distribution functions [5], which, instead, cannot be appreciated in PIC simulations. We remark that, beyond the interest of studying a well-known MHD problem in the realm of the kinetic physics, our results allows also to compare different numerical codes. [1] H.K. Moffatt, Field generation in electrically conducting fluids (Cambridge University Press, 1978). [2] E.N. Parker, Cosmical magnetic fields: their origin and their activity (Oxford University Press, 1979). [3] T.N. Parashar, M.A. Shay, P.A. Cassak and W.H. Matthaeus, Physics of Plasmas 16, 032310 (2009). [4] F. Valentini, P. Trávníček, F. Califano, P. Hellinger & A. Mangeney, Journal of Computational Physics 225, 753-770 (2007). [5] J. He, C. Tu, E. Marsch, C.H. Chen, L. Wang, Z. Pei, L. Zhang, C.S. Salem and S.D. Bale, The Astrophysical Journal Letters 813, L30 (2015).

Pump-stopping water hammer simulation based on RELAP5

NASA Astrophysics Data System (ADS)

Yi, W. S.; Jiang, J.; Li, D. D.; Lan, G.; Zhao, Z.

2013-12-01

RELAP5 was originally designed to analyze complex thermal-hydraulic interactions that occur during either postulated large or small loss-of-coolant accidents in PWRs. However, as development continued, the code was expanded to include many of the transient scenarios that might occur in thermal-hydraulic systems. The fast deceleration of the liquid results in high pressure surges, thus the kinetic energy is transformed into the potential energy, which leads to the temporary pressure increase. This phenomenon is called water hammer. Generally water hammer can occur in any thermal-hydraulic systems and it is extremely dangerous for the system when the pressure surges become considerably high. If this happens and when the pressure exceeds the critical pressure that the pipe or the fittings along the pipeline can burden, it will result in the failure of the whole pipeline integrity. The purpose of this article is to introduce the RELAP5 to the simulation and analysis of water hammer situations. Based on the knowledge of the RELAP5 code manuals and some relative documents, the authors utilize RELAP5 to set up an example of water-supply system via an impeller pump to simulate the phenomena of the pump-stopping water hammer. By the simulation of the sample case and the subsequent analysis of the results that the code has provided, we can have a better understand of the knowledge of water hammer as well as the quality of the RELAP5 code when it's used in the water-hammer fields. In the meantime, By comparing the results of the RELAP5 based model with that of other fluid-transient analysis software say, PIPENET. The authors make some conclusions about the peculiarity of RELAP5 when transplanted into water-hammer research and offer several modelling tips when use the code to simulate a water-hammer related case.

The Particle-in-Cell and Kinetic Simulation Software Center

NASA Astrophysics Data System (ADS)

Mori, W. B.; Decyk, V. K.; Tableman, A.; Fonseca, R. A.; Tsung, F. S.; Hu, Q.; Winjum, B. J.; An, W.; Dalichaouch, T. N.; Davidson, A.; Hildebrand, L.; Joglekar, A.; May, J.; Miller, K.; Touati, M.; Xu, X. L.

2017-10-01

The UCLA Particle-in-Cell and Kinetic Simulation Software Center (PICKSC) aims to support an international community of PIC and plasma kinetic software developers, users, and educators; to increase the use of this software for accelerating the rate of scientific discovery; and to be a repository of knowledge and history for PIC. We discuss progress towards making available and documenting illustrative open-source software programs and distinct production programs; developing and comparing different PIC algorithms; coordinating the development of resources for the educational use of kinetic software; and the outcomes of our first sponsored OSIRIS users workshop. We also welcome input and discussion from anyone interested in using or developing kinetic software, in obtaining access to our codes, in collaborating, in sharing their own software, or in commenting on how PICKSC can better serve the DPP community. Supported by NSF under Grant ACI-1339893 and by the UCLA Institute for Digital Research and Education.

CREKID: A computer code for transient, gas-phase combustion of kinetics

NASA Technical Reports Server (NTRS)

Pratt, D. T.; Radhakrishnan, K.

1984-01-01

A new algorithm was developed for fast, automatic integration of chemical kinetic rate equations describing homogeneous, gas-phase combustion at constant pressure. Particular attention is paid to the distinguishing physical and computational characteristics of the induction, heat-release and equilibration regimes. The two-part predictor-corrector algorithm, based on an exponentially-fitted trapezoidal rule, includes filtering of ill-posed initial conditions, automatic selection of Newton-Jacobi or Newton iteration for convergence to achieve maximum computational efficiency while observing a prescribed error tolerance. The new algorithm was found to compare favorably with LSODE on two representative test problems drawn from combustion kinetics.

Instabilities and Turbulence Generation by Pick-Up Ion Distributions in the Outer Heliosheath

NASA Astrophysics Data System (ADS)

Weichman, K.; Roytershteyn, V.; Delzanno, G. L.; Pogorelov, N.

2017-12-01

Pick-up ions (PUIs) play a significant role in the dynamics of the heliosphere. One problem that has attracted significant attention is the stability of ring-like distributions of PUIs and the electromagnetic fluctuations that could be generated by PUI distributions. For example, PUI stability is relevant to theories attempting to identify the origins of the IBEX ribbon. PUIs have previously been investigated by linear stability analysis of model (e.g. Gaussian) rings and corresponding computer simulations. The majority of these simulations utilized particle-in-cell methods which suffer from accuracy limitations imposed by the statistical noise associated with representing the plasma by a relatively small number of computational particles. In this work, we utilize highly accurate spectral Vlasov simulations conducted using the fully kinetic implicit code SPS (Spectral Plasma Solver) to investigate the PUI distributions inferred from a global heliospheric model (Heerikhuisen et al., 2016). Results are compared with those obtained by hybrid and fully kinetic particle-in-cell methods.

Multifunctional Fuel Additives for Reduced Jet Particulate Emissions

DTIC Science & Technology

2006-06-01

additives, turbine engine emissions, particulates, chemical kinetics, combustion, JP-8 chemistry 16. SECURITY CLASSIFICATION OF: 19a. NAME OF...from the UNICORN CFD code using the full and skeletal versions of the Violi et al JP-8 mechanism ...................114 Figure 64. Comparison of...calculated jet flame benzene mole fraction contours from the UNICORN CFD code using the full and skeletal versions of the Violi et al JP-8 mechanism

Unsteady transonic viscous-inviscid interaction using Euler and boundary-layer equations

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar; Whitfield, Dave

1989-01-01

The Euler code is used extensively for computation of transonic unsteady aerodynamics. The boundary layer code solves the 3-D, compressible, unsteady, mean flow kinetic energy integral boundary layer equations in the direct mode. Inviscid-viscous coupling is handled using porosity boundary conditions. Some of the advantages and disadvantages of using the Euler and boundary layer equations for investigating unsteady viscous-inviscid interaction is examined.

Verification of long wavelength electromagnetic modes with a gyrokinetic-fluid hybrid model in the XGC code

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

Hager, Robert; Lang, Jianying; Chang, C. S.

As an alternative option to kinetic electrons, the gyrokinetic total-f particle-in-cell (PIC) code XGC1 has been extended to the MHD/fluid type electromagnetic regime by combining gyrokinetic PIC ions with massless drift-fluid electrons. Here, two representative long wavelength modes, shear Alfven waves and resistive tearing modes, are verified in cylindrical and toroidal magnetic field geometries.

Verification of long wavelength electromagnetic modes with a gyrokinetic-fluid hybrid model in the XGC code

DOE PAGES

Hager, Robert; Lang, Jianying; Chang, C. S.; ...

2017-05-24

As an alternative option to kinetic electrons, the gyrokinetic total-f particle-in-cell (PIC) code XGC1 has been extended to the MHD/fluid type electromagnetic regime by combining gyrokinetic PIC ions with massless drift-fluid electrons. Here, two representative long wavelength modes, shear Alfven waves and resistive tearing modes, are verified in cylindrical and toroidal magnetic field geometries.

Synchrotron characterization of nanograined UO 2 grain growth

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

Mo, Kun; Miao, Yinbin; Yun, Di

2015-09-30

This activity is supported by the US Nuclear Energy Advanced Modeling and Simulation (NEAMS) Fuels Product Line (FPL) and aims at providing experimental data for the validation of the mesoscale simulation code MARMOT. MARMOT is a mesoscale multiphysics code that predicts the coevolution of microstructure and properties within reactor fuel during its lifetime in the reactor. It is an important component of the Moose-Bison-Marmot (MBM) code suite that has been developed by Idaho National Laboratory (INL) to enable next generation fuel performance modeling capability as part of the NEAMS Program FPL. In order to ensure the accuracy of the microstructuremore » based materials models being developed within the MARMOT code, extensive validation efforts must be carried out. In this report, we summarize our preliminary synchrotron radiation experiments at APS to determine the grain size of nanograin UO 2. The methodology and experimental setup developed in this experiment can directly apply to the proposed in-situ grain growth measurements. The investigation of the grain growth kinetics was conducted based on isothermal annealing and grain growth characterization as functions of duration and temperature. The kinetic parameters such as activation energy for grain growth for UO 2 with different stoichiometry are obtained and compared with molecular dynamics (MD) simulations.« less

Supplying materials needed for grain growth characterizations of nano-grained UO 2

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

Mo, Kun; Miao, Yinbin; Yun, Di

2015-09-30

This activity is supported by the US Nuclear Energy Advanced Modeling and Simulation (NEAMS) Fuels Product Line (FPL) and aims at providing experimental data for the validation of the mesoscale simulation code MARMOT. MARMOT is a mesoscale multiphysics code that predicts the coevolution of microstructure and properties within reactor fuel during its lifetime in the reactor. It is an important component of the Moose-Bison-Marmot (MBM) code suite that has been developed by Idaho National Laboratory (INL) to enable next generation fuel performance modeling capability as part of the NEAMS Program FPL. In order to ensure the accuracy of the microstructuremore » based materials models being developed within the MARMOT code, extensive validation efforts must be carried out. In this report, we summarize our preliminary synchrotron radiation experiments at APS to determine the grain size of nanograin UO 2. The methodology and experimental setup developed in this experiment can directly apply to the proposed in-situ grain growth measurements. The investigation of the grain growth kinetics was conducted based on isothermal annealing and grain growth characterization as functions of duration and temperature. The kinetic parameters such as activation energy for grain growth for UO 2 with different stoichiometry are obtained and compared with molecular dynamics (MD) simulations.« 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.

The next-generation ESL continuum gyrokinetic edge code

NASA Astrophysics Data System (ADS)

Cohen, R.; Dorr, M.; Hittinger, J.; Rognlien, T.; Collela, P.; Martin, D.

2009-05-01

The Edge Simulation Laboratory (ESL) project is developing continuum-based approaches to kinetic simulation of edge plasmas. A new code is being developed, based on a conservative formulation and fourth-order discretization of full-f gyrokinetic equations in parallel-velocity, magnetic-moment coordinates. The code exploits mapped multiblock grids to deal with the geometric complexities of the edge region, and utilizes a new flux limiter [P. Colella and M.D. Sekora, JCP 227, 7069 (2008)] to suppress unphysical oscillations about discontinuities while maintaining high-order accuracy elsewhere. The code is just becoming operational; we will report initial tests for neoclassical orbit calculations in closed-flux surface and limiter (closed plus open flux surfaces) geometry. It is anticipated that the algorithmic refinements in the new code will address the slow numerical instability that was observed in some long simulations with the existing TEMPEST code. We will also discuss the status and plans for physics enhancements to the new code.

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.

Stochastic kinetic mean field model

NASA Astrophysics Data System (ADS)

Erdélyi, Zoltán; Pasichnyy, Mykola; Bezpalchuk, Volodymyr; Tomán, János J.; Gajdics, Bence; Gusak, Andriy M.

2016-07-01

This paper introduces a new model for calculating the change in time of three-dimensional atomic configurations. The model is based on the kinetic mean field (KMF) approach, however we have transformed that model into a stochastic approach by introducing dynamic Langevin noise. The result is a stochastic kinetic mean field model (SKMF) which produces results similar to the lattice kinetic Monte Carlo (KMC). SKMF is, however, far more cost-effective and easier to implement the algorithm (open source program code is provided on http://skmf.eu website). We will show that the result of one SKMF run may correspond to the average of several KMC runs. The number of KMC runs is inversely proportional to the amplitude square of the noise in SKMF. This makes SKMF an ideal tool also for statistical purposes.

Implementation of parallel moment equations in NIMROD

NASA Astrophysics Data System (ADS)

Lee, Hankyu Q.; Held, Eric D.; Ji, Jeong-Young

2017-10-01

As collisionality is low (the Knudsen number is large) in many plasma applications, kinetic effects become important, particularly in parallel dynamics for magnetized plasmas. Fluid models can capture some kinetic effects when integral parallel closures are adopted. The adiabatic and linear approximations are used in solving general moment equations to obtain the integral closures. In this work, we present an effort to incorporate non-adiabatic (time-dependent) and nonlinear effects into parallel closures. Instead of analytically solving the approximate moment system, we implement exact parallel moment equations in the NIMROD fluid code. The moment code is expected to provide a natural convergence scheme by increasing the number of moments. Work in collaboration with the PSI Center and supported by the U.S. DOE under Grant Nos. DE-SC0014033, DE-SC0016256, and DE-FG02-04ER54746.

Anomalous transport in the H-mode pedestal of Alcator C-Mod discharges

NASA Astrophysics Data System (ADS)

Pankin, A. Y.; Hughes, J. W.; Greenwald, M. J.; Kritz, A. H.; Rafiq, T.

2017-02-01

Anomalous transport in the H-mode pedestal region of five Alcator C-Mod discharges, representing a collisionality scan is analyzed. The understanding of anomalous transport in the pedestal region is important for the development of a comprehensive model for the H-mode pedestal slope. In this research, a possible role of the drift resistive inertial ballooning modes (Rafiq et al 2010 Phys. Plasmas 17 082511) in the edge of Alcator C-Mod discharges is analyzed. The stability analysis, carried out using the TRANSP code, indicates that the DRIBM modes are strongly unstable in Alcator C-Mod discharges with large electron collisionality. An improved interpretive analysis of H-mode pedestal experimental data is carried out utilizing the additive flux minimization technique (Pankin et al 2013 Phys. Plasmas 20 102501) together with the guiding-center neoclassical kinetic XGC0 code. The neoclassical and neutral physics are simulated in the XGC0 code and the anomalous fluxes are computed using the additive flux minimization technique. The anomalous fluxes are reconstructed and compared with each other for the collisionality scan Alcator C-Mod discharges. It is found that the electron thermal anomalous diffusivities at the pedestal top increase with the electron collisionality. This dependence can also point to the drift resistive inertial ballooning modes as the modes that drive the anomalous transport in the plasma edge of highly collisional discharges.

pyJac: Analytical Jacobian generator for chemical kinetics

NASA Astrophysics Data System (ADS)

Niemeyer, Kyle E.; Curtis, Nicholas J.; Sung, Chih-Jen

2017-06-01

Accurate simulations of combustion phenomena require the use of detailed chemical kinetics in order to capture limit phenomena such as ignition and extinction as well as predict pollutant formation. However, the chemical kinetic models for hydrocarbon fuels of practical interest typically have large numbers of species and reactions and exhibit high levels of mathematical stiffness in the governing differential equations, particularly for larger fuel molecules. In order to integrate the stiff equations governing chemical kinetics, generally reactive-flow simulations rely on implicit algorithms that require frequent Jacobian matrix evaluations. Some in situ and a posteriori computational diagnostics methods also require accurate Jacobian matrices, including computational singular perturbation and chemical explosive mode analysis. Typically, finite differences numerically approximate these, but for larger chemical kinetic models this poses significant computational demands since the number of chemical source term evaluations scales with the square of species count. Furthermore, existing analytical Jacobian tools do not optimize evaluations or support emerging SIMD processors such as GPUs. Here we introduce pyJac, a Python-based open-source program that generates analytical Jacobian matrices for use in chemical kinetics modeling and analysis. In addition to producing the necessary customized source code for evaluating reaction rates (including all modern reaction rate formulations), the chemical source terms, and the Jacobian matrix, pyJac uses an optimized evaluation order to minimize computational and memory operations. As a demonstration, we first establish the correctness of the Jacobian matrices for kinetic models of hydrogen, methane, ethylene, and isopentanol oxidation (number of species ranging 13-360) by showing agreement within 0.001% of matrices obtained via automatic differentiation. We then demonstrate the performance achievable on CPUs and GPUs using pyJac via matrix evaluation timing comparisons; the routines produced by pyJac outperformed first-order finite differences by 3-7.5 times and the existing analytical Jacobian software TChem by 1.1-2.2 times on a single-threaded basis. It is noted that TChem is not thread-safe, while pyJac is easily parallelized, and hence can greatly outperform TChem on multicore CPUs. The Jacobian matrix generator we describe here will be useful for reducing the cost of integrating chemical source terms with implicit algorithms in particular and algorithms that require an accurate Jacobian matrix in general. Furthermore, the open-source release of the program and Python-based implementation will enable wide adoption.

Equilibrium Spline Interface (ESI) for magnetic confinement codes

NASA Astrophysics Data System (ADS)

Li, Xujing; Zakharov, Leonid E.

2017-12-01

A compact and comprehensive interface between magneto-hydrodynamic (MHD) equilibrium codes and gyro-kinetic, particle orbit, MHD stability, and transport codes is presented. Its irreducible set of equilibrium data consists of three (in the 2-D case with occasionally one extra in the 3-D case) functions of coordinates and four 1-D radial profiles together with their first and mixed derivatives. The C reconstruction routines, accessible also from FORTRAN, allow the calculation of basis functions and their first derivatives at any position inside the plasma and in its vicinity. After this all vector fields and geometric coefficients, required for the above mentioned types of codes, can be calculated using only algebraic operations with no further interpolation or differentiation.

Effects of the Atmosphere on the Propagation of 10.6-micro Laser Beams.

PubMed

Hayes, J N; Ulrich, P B; Aitken, A H

1972-02-01

This paper gives an overview of the use of a wave optics computer code to model the propagation of high power CO(2) laser beams in the atmosphere. The nonlinear effects of atmospheric heating and kinetic cooling phenomena are included in the analysis. Only steady-state, nonturbulent cases are studied. Thermal conduction and free convection are assumed negligible compared to other effects included in the calculation. Results showing the important effect of water vapor concentration on beam quality are given. Beam slewing is also studied. Comparison is made with geometrical optics results, and good agreement is found with laboratory experiments that simulate atmospheric propagation.

Finite Larmor radius effects on the (m = 2, n = 1) cylindrical tearing mode

NASA Astrophysics Data System (ADS)

Chen, Y.; Chowdhury, J.; Parker, S. E.; Wan, W.

2015-04-01

New field solvers are developed in the gyrokinetic code GEM [Chen and Parker, J. Comput. Phys. 220, 839 (2007)] to simulate low-n modes. A novel discretization is developed for the ion polarization term in the gyrokinetic vorticity equation. An eigenmode analysis with finite Larmor radius effects is developed to study the linear resistive tearing mode. The mode growth rate is shown to scale with resistivity as γ ˜ η1/3, the same as the semi-collisional regime in previous kinetic treatments [Drake and Lee, Phys. Fluids 20, 1341 (1977)]. Tearing mode simulations with gyrokinetic ions are verified with the eigenmode calculation.

“Towards building better linkages between aqueous phase ...

EPA Pesticide Factsheets

Currently, CMAQ’s aqueous phase chemistry routine (AQCHEM-base) assumes Henry’s Law equilibrium and employs a forward Euler method to solve a small set of oxidation equations, considering the additional processes of aitken scavenging and wet deposition in series and employing a bisection method to calculate H+ concentrations. With potentially hundreds of reactions that may be important in cloud water and only seven reactions in the current model, expansion of the existing mechanism is an important area of investigation. However, with the current mechanism hardwired into the solver code, the module is difficult to expand with additional chemistry. It also ignores the impacts of mass transfer limitations on cloud chemistry which may be significant. Here, the Kinetic PreProcessor has been applied to generate a Rosenbrock solver for the CMAQ v5.0.1 aqueous phase chemistry mechanism. The module has been updated to simultaneously solve kinetic mass transfer between the phases, dissociation/association, chemical kinetics, Aitken scavenging, and wet deposition. This will allow for easier expansion of the chemical mechanism in the future and a better link between aqueous phase chemistry and droplet microphysics. The National Exposure Research Laboratory (NERL) Atmospheric Modeling and Analysis Division (AMAD) conducts research in support of EPA mission to protect human health and the environment. AMAD research program is engaged in developing and evaluating pre

The linear tearing instability in three dimensional, toroidal gyro-kinetic simulations

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

Hornsby, W. A., E-mail: william.hornsby@ipp.mpg.de; Migliano, P.; Buchholz, R.

2015-02-15

Linear gyro-kinetic simulations of the classical tearing mode in three-dimensional toroidal geometry were performed using the global gyro-kinetic turbulence code, GKW. The results were benchmarked against a cylindrical ideal MHD and analytical theory calculations. The stability, growth rate, and frequency of the mode were investigated by varying the current profile, collisionality, and the pressure gradients. Both collisionless and semi-collisional tearing modes were found with a smooth transition between the two. A residual, finite, rotation frequency of the mode even in the absence of a pressure gradient is observed, which is attributed to toroidal finite Larmor-radius effects. When a pressure gradientmore » is present at low collisionality, the mode rotates at the expected electron diamagnetic frequency. However, the island rotation reverses direction at high collisionality. The growth rate is found to follow a η{sup 1∕7} scaling with collisional resistivity in the semi-collisional regime, closely following the semi-collisional scaling found by Fitzpatrick. The stability of the mode closely follows the stability analysis as performed by Hastie et al. using the same current and safety factor profiles but for cylindrical geometry, however, here a modification due to toroidal coupling and pressure effects is seen.« less

Analysis of the FeCrAl Accident Tolerant Fuel Concept Benefits during BWR Station Blackout Accidents

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

Robb, Kevin R

2015-01-01

Iron-chromium-aluminum (FeCrAl) alloys are being considered for fuel concepts with enhanced accident tolerance. FeCrAl alloys have very slow oxidation kinetics and good strength at high temperatures. FeCrAl could be used for fuel cladding in light water reactors and/or as channel box material in boiling water reactors (BWRs). To estimate the potential safety gains afforded by the FeCrAl concept, the MELCOR code was used to analyze a range of postulated station blackout severe accident scenarios in a BWR/4 reactor employing FeCrAl. The simulations utilize the most recently known thermophysical properties and oxidation kinetics for FeCrAl. Overall, when compared to the traditionalmore » Zircaloy-based cladding and channel box, the FeCrAl concept provides a few extra hours of time for operators to take mitigating actions and/or for evacuations to take place. A coolable core geometry is retained longer, enhancing the ability to stabilize an accident. Finally, due to the slower oxidation kinetics, substantially less hydrogen is generated, and the generation is delayed in time. This decreases the amount of non-condensable gases in containment and the potential for deflagrations to inhibit the accident response.« less

Atomic kinetics of a neon photoionized plasma experiment at Z

NASA Astrophysics Data System (ADS)

Mayes, Daniel C.; Mancini, Roberto; Bailey, James E.; Loisel, Guillaume; Rochau, Gregory; ZAPP Collaboration

2018-06-01

We discuss an experimental effort to study the atomic kinetics in astrophysically relevant photoionized plasmas via K-shell line absorption spectroscopy. The experiment employs the intense x-ray flux emitted at the collapse of a Z-pinch to heat and backlight a photoionized plasma contained within a cm-scale gas cell placed at a variable distance from the Z-pinch and filled with neon gas pressures in the range from 3.5 to 30 Torr. The experimental platform affords an order of magnitude range in the ionization parameter characterizing the photoionized plasma at the peak of the x-ray drive from about 5 to 80 erg*cm/s. Thus, the experiment allows for the study of trends in ionization distribution as a function of the ionization parameter. An x-ray crystal spectrometer capable of time-integrated and/or time-gated configurations is used to collect absorption spectra. The spectra show line absorption by several ionization stages of neon, including Be-, Li-, He-, and H-like ions. Analysis of these spectra yields ion areal densities and charge state distributions, which can be compared with simulation results from atomic kinetics codes. In addition, the electron temperature is extracted from level population ratios of nearby energy levels in Li- and Be-like ions, which can be used to test heating models of photoionized plasmas.

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.

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.

Hidden Structural Codes in Protein Intrinsic Disorder.

PubMed

Borkosky, Silvia S; Camporeale, Gabriela; Chemes, Lucía B; Risso, Marikena; Noval, María Gabriela; Sánchez, Ignacio E; Alonso, Leonardo G; de Prat Gay, Gonzalo

2017-10-17

Intrinsic disorder is a major structural category in biology, accounting for more than 30% of coding regions across the domains of life, yet consists of conformational ensembles in equilibrium, a major challenge in protein chemistry. Anciently evolved papillomavirus genomes constitute an unparalleled case for sequence to structure-function correlation in cases in which there are no folded structures. E7, the major transforming oncoprotein of human papillomaviruses, is a paradigmatic example among the intrinsically disordered proteins. Analysis of a large number of sequences of the same viral protein allowed for the identification of a handful of residues with absolute conservation, scattered along the sequence of its N-terminal intrinsically disordered domain, which intriguingly are mostly leucine residues. Mutation of these led to a pronounced increase in both α-helix and β-sheet structural content, reflected by drastic effects on equilibrium propensities and oligomerization kinetics, and uncovers the existence of local structural elements that oppose canonical folding. These folding relays suggest the existence of yet undefined hidden structural codes behind intrinsic disorder in this model protein. Thus, evolution pinpoints conformational hot spots that could have not been identified by direct experimental methods for analyzing or perturbing the equilibrium of an intrinsically disordered protein ensemble.

Mixing of the Interstellar and Solar Plasmas at the Heliospheric Interface

DOE PAGES

Pogorelov, N. V.; Borovikov, S. N.

2015-10-12

From the ideal MHD perspective, the heliopause is a tangential discontinuity that separates the solar wind plasma from the local interstellar medium plasma. There are physical processes, however, that make the heliopause permeable. They can be subdivided into kinetic and MHD categories. Kinetic processes occur on small length and time scales, and cannot be resolved with MHD equations. On the other hand, MHD instabilities of the heliopause have much larger scales and can be easily observed by spacecraft. The heliopause may also be a subject of magnetic reconnection. In this paper, we discuss mechanisms of plasma mixing at the heliopausemore » in the context of Voyager 1 observations. Numerical results are obtained with a Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS), which is a package of numerical codes capable of performing adaptive mesh refinement simulations of complex plasma flows in the presence of discontinuities and charge exchange between ions and neutral atoms. The flow of the ionized component is described with the ideal MHD equations, while the transport of atoms is governed either by the Boltzmann equation or multiple Euler gas dynamics equations. The code can also treat nonthermal ions and turbulence produced by them.« less

Kinetic Monte Carlo simulations for transient thermal fields: Computational methodology and application to the submicrosecond laser processes in implanted silicon.

PubMed

Fisicaro, G; Pelaz, L; Lopez, P; La Magna, A

2012-09-01

Pulsed laser irradiation of damaged solids promotes ultrafast nonequilibrium kinetics, on the submicrosecond scale, leading to microscopic modifications of the material state. Reliable theoretical predictions of this evolution can be achieved only by simulating particle interactions in the presence of large and transient gradients of the thermal field. We propose a kinetic Monte Carlo (KMC) method for the simulation of damaged systems in the extremely far-from-equilibrium conditions caused by the laser irradiation. The reference systems are nonideal crystals containing point defect excesses, an order of magnitude larger than the equilibrium density, due to a preirradiation ion implantation process. The thermal and, eventual, melting problem is solved within the phase-field methodology, and the numerical solutions for the space- and time-dependent thermal field were then dynamically coupled to the KMC code. The formalism, implementation, and related tests of our computational code are discussed in detail. As an application example we analyze the evolution of the defect system caused by P ion implantation in Si under nanosecond pulsed irradiation. The simulation results suggest a significant annihilation of the implantation damage which can be well controlled by the laser fluence.

Kinetic effects on turbulence driven by the magnetorotational instability in black hole accretion

NASA Astrophysics Data System (ADS)

Sharma, Prateek

Many astrophysical objects (e.g., spiral galaxies, the solar system, Saturn's rings, and luminous disks around compact objects) occur in the form of a disk. One of the important astrophysical problems is to understand how rotationally supported disks lose angular momentum, and accrete towards the bottom of the gravitational potential, converting gravitational energy into thermal (and radiation) energy. The magnetorotational instability (MRI), an instability causing turbulent transport in ionized accretion disks, is studied in the kinetic regime. Kinetic effects are important because radiatively inefficient accretion flows (RIAFs), like the one around the supermassive black hole in the center of our Galaxy, are collisionless. The ion Larmor radius is tiny compared to the scale of MHD turbulence so that the drift kinetic equation (DKE), obtained by averaging the Vlasov equation over the fast gyromotion, is appropriate for evolving the distribution function. The kinetic MHD formalism, based on the moments of the DKE, is used for linear and nonlinear studies. A Landau fluid closure for parallel heat flux, which models kinetic effects like collisionless damping, is used to close the moment hierarchy. We show, that the kinetic MHD and drift kinetic formalisms give the same set of linear modes for a Keplerian disk. The BGK collision operator is used to study the transition of the MRI from kinetic to the MHD regime. The ZEUS MHD code is modified to include the key kinetic MHD terms: anisotropy, pressure tensor and anisotropic thermal conduction. The modified code is used to simulate the collisionless MRI in a local shearing box. As magnetic field is amplified by the MRI, pressure anisotropy ( p [perpendicular] > p || ) is created because of the adiabatic invariance (m 0( p [perpendicular] / B ). Larmor radius scale instabilities---mirror, ion-cyclotron, and firehose---are excited even at small pressure anisotropies (D p/p ~ 1/b). Pressure isotropization due to pitch angle scattering by these instabilities is included as a subgrid model. A key result of the kinetic MHD simulations is that the anisotropy stress can be as large as the Maxwell stress. It is shown, with the help of simple tests, that the centered differencing of anisotropic thermal conduction can cause the heat to flow from lower to higher temperatures, giving negative temperatures in regions with large temperature gradients. A new method, based on limiting the transverse temperature gradient, allows heat to flow only from higher to lower temperatures. Several tests and convergence studies are presented to compare the different methods.

Methodologies for extracting kinetic constants for multiphase reacting flow simulation

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

Chang, S.L.; Lottes, S.A.; Golchert, B.

1997-03-01

Flows in industrial reactors often involve complex reactions of many species. A computational fluid dynamics (CFD) computer code, ICRKFLO, was developed to simulate multiphase, multi-species reacting flows. The ICRKFLO uses a hybrid technique to calculate species concentration and reaction for a large number of species in a reacting flow. This technique includes a hydrodynamic and reacting flow simulation with a small but sufficient number of lumped reactions to compute flow field properties followed by a calculation of local reaction kinetics and transport of many subspecies (order of 10 to 100). Kinetic rate constants of the numerous subspecies chemical reactions aremore » difficult to determine. A methodology has been developed to extract kinetic constants from experimental data efficiently. A flow simulation of a fluid catalytic cracking (FCC) riser was successfully used to demonstrate this methodology.« 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

Benchmark Analysis of Pion Contribution from Galactic Cosmic Rays

NASA Technical Reports Server (NTRS)

Aghara, Sukesh K.; Blattnig, Steve R.; Norbury, John W.; Singleterry, Robert C., Jr.

2008-01-01

Shielding strategies for extended stays in space must include a comprehensive resolution of the secondary radiation environment inside the spacecraft induced by the primary, external radiation. The distribution of absorbed dose and dose equivalent is a function of the type, energy and population of these secondary products. A systematic verification and validation effort is underway for HZETRN, which is a space radiation transport code currently used by NASA. It performs neutron, proton and heavy ion transport explicitly, but it does not take into account the production and transport of mesons, photons and leptons. The question naturally arises as to what is the contribution of these particles to space radiation. The pion has a production kinetic energy threshold of about 280 MeV. The Galactic cosmic ray (GCR) spectra, coincidentally, reaches flux maxima in the hundreds of MeV range, corresponding to the pion production threshold. We present results from the Monte Carlo code MCNPX, showing the effect of lepton and meson physics when produced and transported explicitly in a GCR environment.

Large-scale three-dimensional phase-field simulations for phase coarsening at ultrahigh volume fraction on high-performance architectures

NASA Astrophysics Data System (ADS)

Yan, Hui; Wang, K. G.; Jones, Jim E.

2016-06-01

A parallel algorithm for large-scale three-dimensional phase-field simulations of phase coarsening is developed and implemented on high-performance architectures. From the large-scale simulations, a new kinetics in phase coarsening in the region of ultrahigh volume fraction is found. The parallel implementation is capable of harnessing the greater computer power available from high-performance architectures. The parallelized code enables increase in three-dimensional simulation system size up to a 5123 grid cube. Through the parallelized code, practical runtime can be achieved for three-dimensional large-scale simulations, and the statistical significance of the results from these high resolution parallel simulations are greatly improved over those obtainable from serial simulations. A detailed performance analysis on speed-up and scalability is presented, showing good scalability which improves with increasing problem size. In addition, a model for prediction of runtime is developed, which shows a good agreement with actual run time from numerical tests.

Benchmarking gyrokinetic simulations in a toroidal flux-tube

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

Chen, Y.; Parker, S. E.; Wan, W.

2013-09-15

A flux-tube model is implemented in the global turbulence code GEM [Y. Chen and S. E. Parker, J. Comput. Phys. 220, 839 (2007)] in order to facilitate benchmarking with Eulerian codes. The global GEM assumes the magnetic equilibrium to be completely given. The initial flux-tube implementation simply selects a radial location as the center of the flux-tube and a radial size of the flux-tube, sets all equilibrium quantities (B, ∇B, etc.) to be equal to the values at the center of the flux-tube, and retains only a linear radial profile of the safety factor needed for boundary conditions. This implementationmore » shows disagreement with Eulerian codes in linear simulations. An alternative flux-tube model based on a complete local equilibrium solution of the Grad-Shafranov equation [J. Candy, Plasma Phys. Controlled Fusion 51, 105009 (2009)] is then implemented. This results in better agreement between Eulerian codes and the particle-in-cell (PIC) method. The PIC algorithm based on the v{sub ||}-formalism [J. Reynders, Ph.D. dissertation, Princeton University, 1992] and the gyrokinetic ion/fluid electron hybrid model with kinetic electron closure [Y. Chan and S. E. Parker, Phys. Plasmas 18, 055703 (2011)] are also implemented in the flux-tube geometry and compared with the direct method for both the ion temperature gradient driven modes and the kinetic ballooning modes.« less

ITG-TEM turbulence simulation with bounce-averaged kinetic electrons in tokamak geometry

NASA Astrophysics Data System (ADS)

Kwon, Jae-Min; Qi, Lei; Yi, S.; Hahm, T. S.

2017-06-01

We develop a novel numerical scheme to simulate electrostatic turbulence with kinetic electron responses in magnetically confined toroidal plasmas. Focusing on ion gyro-radius scale turbulences with slower frequencies than the time scales for electron parallel motions, we employ and adapt the bounce-averaged kinetic equation to model trapped electrons for nonlinear turbulence simulation with Coulomb collisions. Ions are modeled by employing the gyrokinetic equation. The newly developed scheme is implemented on a global δf particle in cell code gKPSP. By performing linear and nonlinear simulations, it is demonstrated that the new scheme can reproduce key physical properties of Ion Temperature Gradient (ITG) and Trapped Electron Mode (TEM) instabilities, and resulting turbulent transport. The overall computational cost of kinetic electrons using this novel scheme is limited to 200%-300% of the cost for simulations with adiabatic electrons. Therefore the new scheme allows us to perform kinetic simulations with trapped electrons very efficiently in magnetized plasmas.

Simulation of Shear Alfvén Waves in LAPD using the BOUT++ code

NASA Astrophysics Data System (ADS)

Wei, Di; Friedman, B.; Carter, T. A.; Umansky, M. V.

2011-10-01

The linear and nonlinear physics of shear Alfvén waves is investigated using the 3D Braginskii fluid code BOUT++. The code has been verified against analytical calculations for the dispersion of kinetic and inertial Alfvén waves. Various mechanisms for forcing Alfvén waves in the code are explored, including introducing localized current sources similar to physical antennas used in experiments. Using this foundation, the code is used to model nonlinear interactions among shear Alfvén waves in a cylindrical magnetized plasma, such as that found in the Large Plasma Device (LAPD) at UCLA. In the future this investigation will allow for examination of the nonlinear interactions between shear Alfvén waves in both laboratory and space plasmas in order to compare to predictions of MHD turbulence.

PySCeSToolbox: a collection of metabolic pathway analysis tools.

PubMed

Christensen, Carl D; Hofmeyr, Jan-Hendrik S; Rohwer, Johann M

2018-01-01

PySCeSToolbox is an extension to the Python Simulator for Cellular Systems (PySCeS) that includes tools for performing generalized supply-demand analysis, symbolic metabolic control analysis, and a framework for investigating the kinetic and thermodynamic aspects of enzyme-catalyzed reactions. Each tool addresses a different aspect of metabolic behaviour, control, and regulation; the tools complement each other and can be used in conjunction to better understand higher level system behaviour. PySCeSToolbox is available on Linux, Mac OS X and Windows. It is licensed under the BSD 3-clause licence. Code, setup instructions and a link to documentation can be found at https://github.com/PySCeS/PyscesToolbox. jr@sun.ac.za. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Nozzle Numerical Analysis Of The Scimitar Engine

NASA Astrophysics Data System (ADS)

Battista, F.; Marini, M.; Cutrone, L.

2011-05-01

This work describes part of the activities on the LAPCAT-II A2 vehicle, in which starting from the available conceptual vehicle design and the related pre- cooled turbo-ramjet engine called SCIMITAR, well- thought assumptions made for performance figures of different components during the iteration process within LAPCAT-I will be assessed in more detail. In this paper it is presented a numerical analysis aimed at the design optimization of the nozzle contour of the LAPCAT A2 SCIMITAR engine designed by Reaction Engines Ltd. (REL) (see Figure 1). In particular, nozzle shape optimization process is presented for cruise conditions. All the computations have been carried out by using the CIRA C3NS code in non equilibrium conditions. The effect of considering detailed or reduced chemical kinetic schemes has been analyzed with a particular focus on the production of pollutants. An analysis of engine performance parameters, such as thrust and combustion efficiency has been carried out.

Impact of velocity space distribution on hybrid kinetic-magnetohydrodynamic simulation of the (1,1) mode

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

Kim, Charlson C.

2008-07-15

Numeric studies of the impact of the velocity space distribution on the stabilization of (1,1) internal kink mode and excitation of the fishbone mode are performed with a hybrid kinetic-magnetohydrodynamic model. These simulations demonstrate an extension of the physics capabilities of NIMROD[C. R. Sovinec et al., J. Comput. Phys. 195, 355 (2004)], a three-dimensional extended magnetohydrodynamic (MHD) code, to include the kinetic effects of an energetic minority ion species. Kinetic effects are captured by a modification of the usual MHD momentum equation to include a pressure tensor calculated from the {delta}f particle-in-cell method [S. E. Parker and W. W. Lee,more » Phys. Fluids B 5, 77 (1993)]. The particles are advanced in the self-consistent NIMROD fields. We outline the implementation and present simulation results of energetic minority ion stabilization of the (1,1) internal kink mode and excitation of the fishbone mode. A benchmark of the linear growth rate and real frequency is shown to agree well with another code. The impact of the details of the velocity space distribution is examined; particularly extending the velocity space cutoff of the simulation particles. Modestly increasing the cutoff strongly impacts the (1,1) mode. Numeric experiments are performed to study the impact of passing versus trapped particles. Observations of these numeric experiments suggest that assumptions of energetic particle effects should be re-examined.« less

Capabilities of Fully Parallelized MHD Stability Code MARS

NASA Astrophysics Data System (ADS)

Svidzinski, Vladimir; Galkin, Sergei; Kim, Jin-Soo; Liu, Yueqiang

2016-10-01

Results of full parallelization of the plasma stability code MARS will be reported. MARS calculates eigenmodes in 2D axisymmetric toroidal equilibria in MHD-kinetic plasma models. Parallel version of MARS, named PMARS, has been recently developed at FAR-TECH. Parallelized MARS is an efficient tool for simulation of MHD instabilities with low, intermediate and high toroidal mode numbers within both fluid and kinetic plasma models, implemented in MARS. Parallelization of the code included parallelization of the construction of the matrix for the eigenvalue problem and parallelization of the inverse vector iterations algorithm, implemented in MARS for the solution of the formulated eigenvalue problem. Construction of the matrix is parallelized by distributing the load among processors assigned to different magnetic surfaces. Parallelization of the solution of the eigenvalue problem is made by repeating steps of the MARS algorithm using parallel libraries and procedures. Parallelized MARS is capable of calculating eigenmodes with significantly increased spatial resolution: up to 5,000 adapted radial grid points with up to 500 poloidal harmonics. Such resolution is sufficient for simulation of kink, tearing and peeling-ballooning instabilities with physically relevant parameters. Work is supported by the U.S. DOE SBIR program.

High-Speed Particle-in-Cell Simulation Parallelized with Graphic Processing Units for Low Temperature Plasmas for Material Processing

NASA Astrophysics Data System (ADS)

Hur, Min Young; Verboncoeur, John; Lee, Hae June

2014-10-01

Particle-in-cell (PIC) simulations have high fidelity in the plasma device requiring transient kinetic modeling compared with fluid simulations. It uses less approximation on the plasma kinetics but requires many particles and grids to observe the semantic results. It means that the simulation spends lots of simulation time in proportion to the number of particles. Therefore, PIC simulation needs high performance computing. In this research, a graphic processing unit (GPU) is adopted for high performance computing of PIC simulation for low temperature discharge plasmas. GPUs have many-core processors and high memory bandwidth compared with a central processing unit (CPU). NVIDIA GeForce GPUs were used for the test with hundreds of cores which show cost-effective performance. PIC code algorithm is divided into two modules which are a field solver and a particle mover. The particle mover module is divided into four routines which are named move, boundary, Monte Carlo collision (MCC), and deposit. Overall, the GPU code solves particle motions as well as electrostatic potential in two-dimensional geometry almost 30 times faster than a single CPU code. This work was supported by the Korea Institute of Science Technology Information.

Theoretical Kinetics Analysis for $$\\dot{H}$$ Atom Addition to 1,3-Butadiene and Related Reactions on the $$\\dot{C}$$ 4H 7 Potential Energy Surface

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

Li, Yang; Klippenstein, Stephen J.; Zhou, Chong-Wen

The oxidation chemistry of the simplest conjugated hydrocarbon, 1,3-butadiene, can provide a first step in understanding the role of poly-unsaturated hydrocarbons in combustion and, in particular, an understanding of their contribution towards soot formation. Based on our previous work on propene and the butene isomers (1-, 2- and isobutene), it was found that the reaction kinetics of H-atom addition to the C=C double bond plays a significant role in fuel consumption kinetics and influences the predictions of high-temperature ignition delay times, product species concentrations and flame speed measurements. In this study, the rate constants and thermodynamic properties formore » $$\\dot{H}$$-atom addition to 1,3-butadiene and related reactions on the $$\\dot{C}$$ 4H 7 potential energy surface have been calculated using two different series of quantum chemical methods and two different kinetic codes. Excellent agreement is obtained between the two different kinetics codes. The calculated results including zero point energies, single point energies, rate constants, barrier heights and thermochemistry are systematically compared among the two quantum chemical methods. 1-methylallyl ($$\\dot{C}$$ 4H 71-3) and 3-buten-1- yl ($$\\dot{C}$$ 4H 71-4) radicals and C 2H 4 + $$\\dot{C}$$2H3 are found to be the most important channels and reactivity promoting products, respectively. We calculated that terminal addition is dominant (> 80%) compared to internal $$\\dot{H}$$-atom addition at all temperatures in the range 298 – 2000 K. However, this dominance decreases with increasing temperature. The calculated rate constants for the bimolecular reaction C 4H 6 + $$\\dot{H}$$ → products and C 2H 4 + $$\\dot{C}$$ 2H 3 → products are in excellent agreement with both experimental and theoretical results from the literature. For selected C 4 species the calculated thermochemical values are also in good agreement with literature data. In addition, the rate constants for H-atom abstraction by $$\\dot{H}$$ atoms have also been calculated, and it is found that abstraction from the central carbon atoms is the dominant channel (> 70%) at temperatures in the range 298 – 2000 K. Lastly, by incorporating our calculated rate constants for both H-atom addition and abstraction into our recently developed 1,3-butadiene model, we show that laminar flame speed predictions are significantly improved, emphasizing the value of this study.« less

Model-based analysis of coupled equilibrium-kinetic processes: indirect kinetic studies of thermodynamic parameters using the dynamic data.

PubMed

Emami, Fereshteh; Maeder, Marcel; Abdollahi, Hamid

2015-05-07

Thermodynamic studies of equilibrium chemical reactions linked with kinetic procedures are mostly impossible by traditional approaches. In this work, the new concept of generalized kinetic study of thermodynamic parameters is introduced for dynamic data. The examples of equilibria intertwined with kinetic chemical mechanisms include molecular charge transfer complex formation reactions, pH-dependent degradation of chemical compounds and tautomerization kinetics in micellar solutions. Model-based global analysis with the possibility of calculating and embedding the equilibrium and kinetic parameters into the fitting algorithm has allowed the complete analysis of the complex reaction mechanisms. After the fitting process, the optimal equilibrium and kinetic parameters together with an estimate of their standard deviations have been obtained. This work opens up a promising new avenue for obtaining equilibrium constants through the kinetic data analysis for the kinetic reactions that involve equilibrium processes.

Modeling of ion orbit loss and intrinsic toroidal rotation with the COGENT code

NASA Astrophysics Data System (ADS)

Dorf, M.; Dorr, M.; Cohen, R.; Rognlien, T.; Hittinger, J.

2014-10-01

We discuss recent advances in cross-separatrix neoclassical transport simulations with COGENT, a continuum gyro-kinetic code being developed by the Edge Simulation Laboratory (ESL) collaboration. The COGENT code models the axisymmetric transport properties of edge plasmas including the effects of nonlinear (Fokker-Planck) collisions and a self-consistent electrostatic potential. Our recent work has focused on studies of ion orbit loss and the associated toroidal rotation driven by this mechanism. The results of the COGENT simulations are discussed and analyzed for the parameters of the DIII-D experiment. Work performed for USDOE at LLNL under Contract DE-AC52-07NA27344.

Development of high-fidelity multiphysics system for light water reactor analysis

NASA Astrophysics Data System (ADS)

Magedanz, Jeffrey W.

There has been a tendency in recent years toward greater heterogeneity in reactor cores, due to the use of mixed-oxide (MOX) fuel, burnable absorbers, and longer cycles with consequently higher fuel burnup. The resulting asymmetry of the neutron flux and energy spectrum between regions with different compositions causes a need to account for the directional dependence of the neutron flux, instead of the traditional diffusion approximation. Furthermore, the presence of both MOX and high-burnup fuel in the core increases the complexity of the heat conduction. The heat transfer properties of the fuel pellet change with irradiation, and the thermal and mechanical expansion of the pellet and cladding strongly affect the size of the gap between them, and its consequent thermal resistance. These operational tendencies require higher fidelity multi-physics modeling capabilities, and this need is addressed by the developments performed within this PhD research. The dissertation describes the development of a High-Fidelity Multi-Physics System for Light Water Reactor Analysis. It consists of three coupled codes -- CTF for Thermal Hydraulics, TORT-TD for Neutron Kinetics, and FRAPTRAN for Fuel Performance. It is meant to address these modeling challenges in three ways: (1) by resolving the state of the system at the level of each fuel pin, rather than homogenizing entire fuel assemblies, (2) by using the multi-group Discrete Ordinates method to account for the directional dependence of the neutron flux, and (3) by using a fuel-performance code, rather than a Thermal Hydraulics code's simplified fuel model, to account for the material behavior of the fuel and its feedback to the hydraulic and neutronic behavior of the system. While the first two are improvements, the third, the use of a fuel-performance code for feedback, constitutes an innovation in this PhD project. Also important to this work is the manner in which such coupling is written. While coupling involves combining codes into a single executable, they are usually still developed and maintained separately. It should thus be a design objective to minimize the changes to those codes, and keep the changes to each code free of dependence on the details of the other codes. This will ease the incorporation of new versions of the code into the coupling, as well as re-use of parts of the coupling to couple with different codes. In order to fulfill this objective, an interface for each code was created in the form of an object-oriented abstract data type. Object-oriented programming is an effective method for enforcing a separation between different parts of a program, and clarifying the communication between them. The interfaces enable the main program to control the codes in terms of high-level functionality. This differs from the established practice of a master/slave relationship, in which the slave code is incorporated into the master code as a set of subroutines. While this PhD research continues previous work with a coupling between CTF and TORT-TD, it makes two major original contributions: (1) using a fuel-performance code, instead of a thermal-hydraulics code's simplified built-in models, to model the feedback from the fuel rods, and (2) the design of an object-oriented interface as an innovative method to interact with a coupled code in a high-level, easily-understandable manner. The resulting code system will serve as a tool to study the question of under what conditions, and to what extent, these higher-fidelity methods will provide benefits to reactor core analysis. (Abstract shortened by UMI.)

Development and Characterization of a Hybrid Atmospheric Pressure Plasma Electrospinning System for Nanofiber Enhancement

NASA Astrophysics Data System (ADS)

Nowak, Joshua Michael

A hybrid atmospheric pressure-electrospinning plasma system was developed to be used for the production of nanofibers and enhance their performance for various applications. Electrospun nanofibers are excellent candidates for protective clothing in the field of chemical and biological warfare defense; however, nanofibers are structurally weak and easily abrade and tear. They can be strengthened through the support of a substrate fabric, but they do not adhere well to substrates. Through the use of the developed hybrid system with either pure He or He/O2 (99/1) feed gas, adherence to the substrate along with abrasion and flex resistance were improved. The plasma source was diagnosed electrically, thermally, and optically. An equivalent circuit model was developed for non-thermal, highly collisional plasmas that can solve for average electron temperature and electron number density. The obtained temperatures (~ 3eV) correlate very well with the results of a neutral Bremsstrahlung continuum matching technique that was also employed. Using the temperatures and number densities obtained from the circuit model and the optical spectroscopy, a global chemical kinetics code was written in order to solve for radical and ion concentrations. This code shows that there are significant concentrations of oxygen radicals present. The XPS analysis confirmed that there was an increase of surface oxygen from 11.1% up to 16.6% for the He/O2 plasma and that the C-O bonding, which was not present in the control samples, has increased to 45.4%. The adhesive strength to the substrate has a significant increase of 81% for helium plasma and 144% for He/O2 plasma; however, these values remain below the desired values for protective clothing applications. The hybrid system displayed the ability to oxygenate nanofibers as they are being electrospun and shows the feasibility of making other surface modifications. The developed circuit model and chemical kinetics code both show promise as tools for deterministic atmospheric pressure plasma research in the field of surface modifications.

Particle-in-cell simulations of bounded plasma discharges applied to low pressure high density sources and positive columns

NASA Astrophysics Data System (ADS)

Kawamura, Emi

Particle-in-cell (PIC) simulations of bounded plasma discharges are attractive because the fields and the particle motion can be obtained self-consistently from first principles. Thus, we can accurately model a wide range of nonlocal and kinetic behavior. The only disadvantage is that PIC may be computationally expensive compared to other methods. Fluid codes, for example, may run faster but make assumptions about the bulk plasma velocity distributions and ignore kinetic effects. In Chapter 1, we demonstrate methods of accelerating PIC simulations of bounded plasma discharges. We find that a combination of physical and numerical methods makes run-times for PIC codes much more competitive with other types of codes. In processing plasmas, the ion energy distributions (IEDs) arriving at the wafer target are crucial in determining ion anisotropy and etch rates. The current trend for plasma reactors is towards lower gas pressure and higher plasma density. In Chapter 2, we review and analyze IEDs arriving at the target of low pressure high density rf plasma reactors. In these reactors, the sheath is typically collisionless. We then perform PIC simulations of collisionless rf sheaths and find that the key parameter governing the shape of the TED at the wafer is the ratio of the ion transit time across the sheath over the rf period. Positive columns are the source of illumination in fluorescent mercury-argon lamps. The efficiency of light production increases with decreasing gas pressure and decreasing discharge radius. Most current lamp software is based on the local concept even though low pressure lighting discharges tend to be nonlocal. In Chapter 3, we demonstrate a 1d3v radial PIC model to conduct nonlocal kinetic simulations of low pressure, small radius positive columns. When compared to other available codes, we find that our PIC code makes the least approximations and assumptions and is accurate and stable over a wider parameter range. We analyze the PIC simulation results in detail and find that the radial electron heat flow, which is neglected in local models, plays a major role in maintaining the global power balance. In Chapter 2, we focused on the sheaths of low pressure high density plasma reactors. In Chapter 4, we extend our study to the bulk and presheaths. Typical industrial plasma reactors often use gases with complex chemistries which tend to generate discharges containing negative ions. For high density electronegative plasmas with low gas pressure, we expect Coulomb collisions between positive and negative ions to dominate over collisions between ions and neutrals. We incorporate a Coulomb collision model into our PIC code to study the effect of this ion-ion Coulomb scattering. We find that the Coulomb collisions between the positive and negative ions significantly modify the negative ion flux, density and kinetic energy profiles.

Visual evaluation of kinetic characteristics of PET probe for neuroreceptors using a two-phase graphic plot analysis.

PubMed

Ito, Hiroshi; Ikoma, Yoko; Seki, Chie; Kimura, Yasuyuki; Kawaguchi, Hiroshi; Takuwa, Hiroyuki; Ichise, Masanori; Suhara, Tetsuya; Kanno, Iwao

2017-05-01

Objectives In PET studies for neuroreceptors, tracer kinetics are described by the two-tissue compartment model (2-TCM), and binding parameters, including the total distribution volume (V T ), non-displaceable distribution volume (V ND ), and binding potential (BP ND ), can be determined from model parameters estimated by kinetic analysis. The stability of binding parameter estimates depends on the kinetic characteristics of radioligands. To describe these kinetic characteristics, we previously developed a two-phase graphic plot analysis in which V ND and V T can be estimated from the x-intercept of regression lines for early and delayed phases, respectively. In this study, we applied this graphic plot analysis to visual evaluation of the kinetic characteristics of radioligands for neuroreceptors, and investigated a relationship between the shape of these graphic plots and the stability of binding parameters estimated by the kinetic analysis with 2-TCM in simulated brain tissue time-activity curves (TACs) with various binding parameters. Methods 90-min TACs were generated with the arterial input function and assumed kinetic parameters according to 2-TCM. Graphic plot analysis was applied to these simulated TACs, and the curvature of the plot for each TAC was evaluated visually. TACs with several noise levels were also generated with various kinetic parameters, and the bias and variation of binding parameters estimated by kinetic analysis were calculated in each TAC. These bias and variation were compared with the shape of graphic plots. Results The graphic plots showed larger curvature for TACs with higher specific binding and slower dissociation of specific binding. The quartile deviations of V ND and BP ND determined by kinetic analysis were smaller for radioligands with slow dissociation. Conclusions The larger curvature of graphic plots for radioligands with slow dissociation might indicate a stable determination of V ND and BP ND by kinetic analysis. For investigation of the kinetics of radioligands, such kinetic characteristics should be considered.

Verification of long wavelength electromagnetic modes with a gyrokinetic-fluid hybrid model in the XGC code

PubMed Central

Lang, Jianying; Ku, S.; Chen, Y.; Parker, S. E.; Adams, M. F.

2017-01-01

As an alternative option to kinetic electrons, the gyrokinetic total-f particle-in-cell (PIC) code XGC1 has been extended to the MHD/fluid type electromagnetic regime by combining gyrokinetic PIC ions with massless drift-fluid electrons analogous to Chen and Parker [Phys. Plasmas 8, 441 (2001)]. Two representative long wavelength modes, shear Alfvén waves and resistive tearing modes, are verified in cylindrical and toroidal magnetic field geometries. PMID:29104419

Determination of in vivo RNA kinetics using RATE-seq.

PubMed

Neymotin, Benjamin; Athanasiadou, Rodoniki; Gresham, David

2014-10-01

The abundance of a transcript is determined by its rate of synthesis and its rate of degradation; however, global methods for quantifying RNA abundance cannot distinguish variation in these two processes. Here, we introduce RNA approach to equilibrium sequencing (RATE-seq), which uses in vivo metabolic labeling of RNA and approach to equilibrium kinetics, to determine absolute RNA degradation and synthesis rates. RATE-seq does not disturb cellular physiology, uses straightforward normalization with exogenous spike-ins, and can be readily adapted for studies in most organisms. We demonstrate the use of RATE-seq to estimate genome-wide kinetic parameters for coding and noncoding transcripts in Saccharomyces cerevisiae. © 2014 Neymotin et al.; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

Three-dimensional drift kinetic response of high- β plasmas in the DIII-D tokamak

DOE PAGES

Wang, Zhirui R.; Lanctot, Matthew J.; Liu, Y. Q.; ...

2015-04-07

A quantitative interpretation of the experimentally measured high pressure plasma response to externally applied three-dimensional (3D) magnetic field perturbations, across the no-wall Troyon limit, is achieved. The key to success is the self-consistent inclusion of the drift kinetic resonance effects in numerical modeling using the MARS-K code. This resolves an outstanding issue of ideal magneto-hydrodynamic model, which signi cantly over-predicts the plasma induced field ampli fication near the no-wall limit, as compared to experiments. The self-consistent drift kinetic model leads to quantitative agreement not only for the measured 3D field amplitude and toroidal phase, but also for the measured internalmore » 3D displacement of the plasma.« less

A study on the non Maxwellian nature of ion velocity distribution functions using Magnetospheric Multiscale (MMS) data

NASA Astrophysics Data System (ADS)

Valentini, F.; Perri, S.; Yordanova, E.; Paterson, W. R.; Gershman, D. J.; Giles, B. L.; Pollock, C. J.; Dorelli, J.; Avanov, L. A.; Lavraud, B.; Saito, Y.; Nakamura, R.; Fischer, D.; Baumjohann, W.; Plaschke, F.; Narita, Y.; Magnes, W.; Russell, C. T.; Strangeway, R. J.; Le Contel, O.

2017-12-01

The interplanetary space is permeated by a plasma where effects of collisions among particles can be considered negligible. In such a weekly collisional medium, in the range of scales where kinetic effects dominate the plasma dynamics, the particle velocity distribution functions (VDF) are observed to be far from the thermodynamic equilibrium. Moreover, recent numerical self-consistent and nonlinear models of plasma turbulence dynamics have shown the presence of significant non-Maxwellian features in the particle VDFs, caused by kinetic effects, which become dominant in the turbulent cascade at ion scales. In particular, a kinetic hybrid Vlasov-Maxwell (HVM) numerical code, which reproduces the turbulent energy cascade down to ion scales, has highlighted significant departures of the ion VDFs from Maxwellian and a local temperature anisotropy close to current sheets structures generated by the turbulent cascade and close to regions of high ion vorticity.In this work, we make use of the high resolution (150 ms) ion and electron VDFs from Fast Plasma Investigation (FPI) instrument on board MMS and the about 1kHz resolution magnetic field data to investigate the possible presence of non-Maxwellian features in the ion VDFs close to intermittent magnetic structures and regions of high current density and vorticity. The data are relevant to a period where the MMS spacecraft was immersed in the turbulent magnetosheath (see Yordanova et al., 2016). The aim is to compare the analysis made by Valentini et al., 2016 on proton and alpha particles in the HVM simulations with the analysis made on the MMS data, and to deeply characterize the ion dynamics in the near Earth plasma. It is worth mentioning that thanks to its very high resolution plasma data, MMS has given the opportunity to study in details kinetic effects in plasma turbulence, down to electron scales.

Feasibility study on optimization of a typical solar chimney power plant

NASA Astrophysics Data System (ADS)

Najmi, Mohsen; Nazari, Ali; Mansouri, Hossein; Zahedi, Ghazzanfar

2012-03-01

The solar chimney which has been built in Kerman (Kerman city-Iran) is a small scale electrical power plant. The chimney of this unit has 60 m height and 3 m diameter. The collector of this unit is 40 m × 40 m square. To reach nominal power of this unit of power plant, parameters which are effective in optimization are studied. In this regard, we deliberate and propose suggestions to maximize usage of solar energy and kinetic energy. The calculation of maximum power is one of the objectives of this study, so the paper present economic analysis for Kerman solar chimney. A home code has been written for this modeling, in MATLAB.

Lattice Truss Structural Response Using Energy Methods

NASA Technical Reports Server (NTRS)

Kenner, Winfred Scottson

1996-01-01

A deterministic methodology is presented for developing closed-form deflection equations for two-dimensional and three-dimensional lattice structures. Four types of lattice structures are studied: beams, plates, shells and soft lattices. Castigliano's second theorem, which entails the total strain energy of a structure, is utilized to generate highly accurate results. Derived deflection equations provide new insight into the bending and shear behavior of the four types of lattices, in contrast to classic solutions of similar structures. Lattice derivations utilizing kinetic energy are also presented, and used to examine the free vibration response of simple lattice structures. Derivations utilizing finite element theory for unique lattice behavior are also presented and validated using the finite element analysis code EAL.

Finite Larmor radius effects on the (m = 2, n = 1) cylindrical tearing mode

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

Chen, Y.; Chowdhury, J.; Parker, S. E.

2015-04-15

New field solvers are developed in the gyrokinetic code GEM [Chen and Parker, J. Comput. Phys. 220, 839 (2007)] to simulate low-n modes. A novel discretization is developed for the ion polarization term in the gyrokinetic vorticity equation. An eigenmode analysis with finite Larmor radius effects is developed to study the linear resistive tearing mode. The mode growth rate is shown to scale with resistivity as γ ∼ η{sup 1∕3}, the same as the semi-collisional regime in previous kinetic treatments [Drake and Lee, Phys. Fluids 20, 1341 (1977)]. Tearing mode simulations with gyrokinetic ions are verified with the eigenmode calculation.

Kinetic electron model for plasma thruster plumes

NASA Astrophysics Data System (ADS)

Merino, Mario; Mauriño, Javier; Ahedo, Eduardo

2018-03-01

A paraxial model of an unmagnetized, collisionless plasma plume expanding into vacuum is presented. Electrons are treated kinetically, relying on the adiabatic invariance of their radial action integral for the integration of Vlasov's equation, whereas ions are treated as a cold species. The quasi-2D plasma density, self-consistent electric potential, and electron pressure, temperature, and heat fluxes are analyzed. In particular, the model yields the collisionless cooling of electrons, which differs from the Boltzmann relation and the simple polytropic laws usually employed in fluid and hybrid PIC/fluid plume codes.

Tycho 2: A Proxy Application for Kinetic Transport Sweeps

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

Garrett, Charles Kristopher; Warsa, James S.

2016-09-14

Tycho 2 is a proxy application that implements discrete ordinates (SN) kinetic transport sweeps on unstructured, 3D, tetrahedral meshes. It has been designed to be small and require minimal dependencies to make collaboration and experimentation as easy as possible. Tycho 2 has been released as open source software. The software is currently in a beta release with plans for a stable release (version 1.0) before the end of the year. The code is parallelized via MPI across spatial cells and OpenMP across angles. Currently, several parallelization algorithms are implemented.

Sensitivity of equilibrium profile reconstruction to motional Stark effect measurements

NASA Astrophysics Data System (ADS)

Batha, S. H.; Levinton, F. M.; Hirshman, S. P.; Bell, M. G.; Wieland, R. M.

1996-09-01

The magnetic-field pitch-angle profile, gamma p(R) identical to tan-1(Bpol/Btor), is measured on TFTR using a motional Stark effect (MSE) polarimeter. Measured pitch angle profiles, along with kinetic profiles and external magnetic measurements, are used to compute a self-consistent equilibrium using the free-boundary variational moments equilibrium code VMEC. Uncertainties in the q profile due to uncertainties in gamma P(R), magnetic measurements and kinetic measurements are found to be small. Subsequent uncertainties in the VMEC-calculated current density and shear profiles are also small

An Estimation of Turbulent Kinetic Energy and Energy Dissipation Rate Based on Atmospheric Boundary Layer Similarity Theory

NASA Technical Reports Server (NTRS)

Han, Jongil; Arya, S. Pal; Shaohua, Shen; Lin, Yuh-Lang; Proctor, Fred H. (Technical Monitor)

2000-01-01

Algorithms are developed to extract atmospheric boundary layer profiles for turbulence kinetic energy (TKE) and energy dissipation rate (EDR), with data from a meteorological tower as input. The profiles are based on similarity theory and scalings for the atmospheric boundary layer. The calculated profiles of EDR and TKE are required to match the observed values at 5 and 40 m. The algorithms are coded for operational use and yield plausible profiles over the diurnal variation of the atmospheric boundary layer.

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.

An MPI-CUDA approach for hypersonic flows with detailed state-to-state air kinetics using a GPU cluster

NASA Astrophysics Data System (ADS)

Bonelli, Francesco; Tuttafesta, Michele; Colonna, Gianpiero; Cutrone, Luigi; Pascazio, Giuseppe

2017-10-01

This paper describes the most advanced results obtained in the context of fluid dynamic simulations of high-enthalpy flows using detailed state-to-state air kinetics. Thermochemical non-equilibrium, typical of supersonic and hypersonic flows, was modeled by using both the accurate state-to-state approach and the multi-temperature model proposed by Park. The accuracy of the two thermochemical non-equilibrium models was assessed by comparing the results with experimental findings, showing better predictions provided by the state-to-state approach. To overcome the huge computational cost of the state-to-state model, a multiple-nodes GPU implementation, based on an MPI-CUDA approach, was employed and a comprehensive code performance analysis is presented. Both the pure MPI-CPU and the MPI-CUDA implementations exhibit excellent scalability performance. GPUs outperform CPUs computing especially when the state-to-state approach is employed, showing speed-ups, of the single GPU with respect to the single-core CPU, larger than 100 in both the case of one MPI process and multiple MPI process.

Application of ATHLET/DYN3D coupled codes system for fast liquid metal cooled reactor steady state simulation

NASA Astrophysics Data System (ADS)

Ivanov, V.; Samokhin, A.; Danicheva, I.; Khrennikov, N.; Bouscuet, J.; Velkov, K.; Pasichnyk, I.

2017-01-01

In this paper the approaches used for developing of the BN-800 reactor test model and for validation of coupled neutron-physic and thermohydraulic calculations are described. Coupled codes ATHLET 3.0 (code for thermohydraulic calculations of reactor transients) and DYN3D (3-dimensional code of neutron kinetics) are used for calculations. The main calculation results of reactor steady state condition are provided. 3-D model used for neutron calculations was developed for start reactor BN-800 load. The homogeneous approach is used for description of reactor assemblies. Along with main simplifications, the main reactor BN-800 core zones are described (LEZ, MEZ, HEZ, MOX, blankets). The 3D neutron physics calculations were provided with 28-group library, which is based on estimated nuclear data ENDF/B-7.0. Neutron SCALE code was used for preparation of group constants. Nodalization hydraulic model has boundary conditions by coolant mass-flow rate for core inlet part, by pressure and enthalpy for core outlet part, which can be chosen depending on reactor state. Core inlet and outlet temperatures were chosen according to reactor nominal state. The coolant mass flow rate profiling through the core is based on reactor power distribution. The test thermohydraulic calculations made with using of developed model showed acceptable results in coolant mass flow rate distribution through the reactor core and in axial temperature and pressure distribution. The developed model will be upgraded in future for different transient analysis in metal-cooled fast reactors of BN type including reactivity transients (control rods withdrawal, stop of the main circulation pump, etc.).

Colour-barcoded magnetic microparticles for multiplexed bioassays.

PubMed

Lee, Howon; Kim, Junhoi; Kim, Hyoki; Kim, Jiyun; Kwon, Sunghoon

2010-09-01

Encoded particles have a demonstrated value for multiplexed high-throughput bioassays such as drug discovery and clinical diagnostics. In diverse samples, the ability to use a large number of distinct identification codes on assay particles is important to increase throughput. Proper handling schemes are also needed to readout these codes on free-floating probe microparticles. Here we create vivid, free-floating structural coloured particles with multi-axis rotational control using a colour-tunable magnetic material and a new printing method. Our colour-barcoded magnetic microparticles offer a coding capacity easily into the billions with distinct magnetic handling capabilities including active positioning for code readouts and active stirring for improved reaction kinetics in microscale environments. A DNA hybridization assay is done using the colour-barcoded magnetic microparticles to demonstrate multiplexing capabilities.

Los Alamos and Lawrence Livermore National Laboratories Code-to-Code Comparison of Inter Lab Test Problem 1 for Asteroid Impact Hazard Mitigation

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

Weaver, Robert P.; Miller, Paul; Howley, Kirsten

The NNSA Laboratories have entered into an interagency collaboration with the National Aeronautics and Space Administration (NASA) to explore strategies for prevention of Earth impacts by asteroids. Assessment of such strategies relies upon use of sophisticated multi-physics simulation codes. This document describes the task of verifying and cross-validating, between Lawrence Livermore National Laboratory (LLNL) and Los Alamos National Laboratory (LANL), modeling capabilities and methods to be employed as part of the NNSA-NASA collaboration. The approach has been to develop a set of test problems and then to compare and contrast results obtained by use of a suite of codes, includingmore » MCNP, RAGE, Mercury, Ares, and Spheral. This document provides a short description of the codes, an overview of the idealized test problems, and discussion of the results for deflection by kinetic impactors and stand-off nuclear explosions.« less

A new code for predicting the thermo-mechanical and irradiation behavior of metallic fuels in sodium fast reactors

NASA Astrophysics Data System (ADS)

Karahan, Aydın; Buongiorno, Jacopo

2010-01-01

An engineering code to predict the irradiation behavior of U-Zr and U-Pu-Zr metallic alloy fuel pins and UO2-PuO2 mixed oxide fuel pins in sodium-cooled fast reactors was developed. The code was named Fuel Engineering and Structural analysis Tool (FEAST). FEAST has several modules working in coupled form with an explicit numerical algorithm. These modules describe fission gas release and fuel swelling, fuel chemistry and restructuring, temperature distribution, fuel-clad chemical interaction, and fuel and clad mechanical analysis including transient creep-fracture for the clad. Given the fuel pin geometry, composition and irradiation history, FEAST can analyze fuel and clad thermo-mechanical behavior at both steady-state and design-basis (non-disruptive) transient scenarios. FEAST was written in FORTRAN-90 and has a simple input file similar to that of the LWR fuel code FRAPCON. The metal-fuel version is called FEAST-METAL, and is described in this paper. The oxide-fuel version, FEAST-OXIDE is described in a companion paper. With respect to the old Argonne National Laboratory code LIFE-METAL and other same-generation codes, FEAST-METAL emphasizes more mechanistic, less empirical models, whenever available. Specifically, fission gas release and swelling are modeled with the GRSIS algorithm, which is based on detailed tracking of fission gas bubbles within the metal fuel. Migration of the fuel constituents is modeled by means of thermo-transport theory. Fuel-clad chemical interaction models based on precipitation kinetics were developed for steady-state operation and transients. Finally, a transient intergranular creep-fracture model for the clad, which tracks the nucleation and growth of the cavities at the grain boundaries, was developed for and implemented in the code. Reducing the empiricism in the constitutive models should make it more acceptable to extrapolate FEAST-METAL to new fuel compositions and higher burnup, as envisioned in advanced sodium reactors. FEAST-METAL was benchmarked against the open-literature EBR-II database for steady state and furnace tests (transients). The results show that the code is able to predict important phenomena such as clad strain, fission gas release, clad wastage, clad failure time, axial fuel slug deformation and fuel constituent redistribution, satisfactorily.

Ring current Atmosphere interactions Model with Self-Consistent Magnetic field

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

Jordanova, Vania; Jeffery, Christopher; Welling, Daniel

The Ring current Atmosphere interactions Model with Self-Consistent magnetic field (B) is a unique code that combines a kinetic model of ring current plasma with a three dimensional force-balanced model of the terrestrial magnetic field. The kinetic portion, RAM, solves the kinetic equation to yield the bounce-averaged distribution function as a function of azimuth, radial distance, energy and pitch angle for three ion species (H+, He+, and O+) and, optionally, electrons. The domain is a circle in the Solar-Magnetic (SM) equatorial plane with a radial span of 2 to 6.5 RE. It has an energy range of approximately 100 eVmore » to 500 KeV. The 3-D force balanced magnetic field model, SCB, balances the JxB force with the divergence of the general pressure tensor to calculate the magnetic field configuration within its domain. The domain ranges from near the Earth’s surface, where the field is assumed dipolar, to the shell created by field lines passing through the SM equatorial plane at a radial distance of 6.5 RE. The two codes work in tandem, with RAM providing anisotropic pressure to SCB and SCB returning the self-consistent magnetic field through which RAM plasma is advected.« less

SRGULL - AN ADVANCED ENGINEERING MODEL FOR THE PREDICTION OF AIRFRAME INTEGRATED SCRAMJET CYCLE PERFORMANCE

NASA Technical Reports Server (NTRS)

Walton, J. T.

1994-01-01

The development of a single-stage-to-orbit aerospace vehicle intended to be launched horizontally into low Earth orbit, such as the National Aero-Space Plane (NASP), has concentrated on the use of the supersonic combustion ramjet (scramjet) propulsion cycle. SRGULL, a scramjet cycle analysis code, is an engineer's tool capable of nose-to-tail, hydrogen-fueled, airframe-integrated scramjet simulation in a real gas flow with equilibrium thermodynamic properties. This program facilitates initial estimates of scramjet cycle performance by linking a two-dimensional forebody, inlet and nozzle code with a one-dimensional combustor code. Five computer codes (SCRAM, SEAGUL, INLET, Progam HUD, and GASH) originally developed at NASA Langley Research Center in support of hypersonic technology are integrated in this program to analyze changing flow conditions. The one-dimensional combustor code is based on the combustor subroutine from SCRAM and the two-dimensional coding is based on an inviscid Euler program (SEAGUL). Kinetic energy efficiency input for sidewall area variation modeling can be calculated by the INLET program code. At the completion of inviscid component analysis, Program HUD, an integral boundary layer code based on the Spaulding-Chi method, is applied to determine the friction coefficient which is then used in a modified Reynolds Analogy to calculate heat transfer. Real gas flow properties such as flow composition, enthalpy, entropy, and density are calculated by the subroutine GASH. Combustor input conditions are taken from one-dimensionalizing the two-dimensional inlet exit flow. The SEAGUL portions of this program are limited to supersonic flows, but the combustor (SCRAM) section can handle supersonic and dual-mode operation. SRGULL has been compared to scramjet engine tests with excellent results. SRGULL was written in FORTRAN 77 on an IBM PC compatible using IBM's FORTRAN/2 or Microway's NDP386 F77 compiler. The program is fully user interactive, but can also run in batch mode. It operates under the UNIX, VMS, NOS, and DOS operating systems. The source code is not directly compatible with all PC compilers (e.g., Lahey or Microsoft FORTRAN) due to block and segment size requirements. SRGULL executable code requires about 490K RAM and a math coprocessor on PC's. The SRGULL program was developed in 1989, although the component programs originated in the 1960's and 1970's. IBM, IBM PC, and DOS are registered trademarks of International Business Machines. VMS is a registered trademark of Digital Equipment Corporation. UNIX is a registered trademark of Bell Laboratories. NOS is a registered trademark of Control Data Corporation.

Atomic kinetics of a neon photoionized plasma experiment at Z

NASA Astrophysics Data System (ADS)

Mayes, D. C.; Mancini, R. C.; Schoenfeld, R. P.; Bailey, J. E.; Loisel, G. P.; Rochau, G. A.; ZAPP Collaboration

2017-10-01

We discuss an experimental effort to study the atomic kinetics in neon photoionized plasmas via K-shell line absorption spectroscopy. The experiment employs the intense x-ray flux emitted at the collapse of a Z-pinch to heat and backlight a photoionized plasma contained within a cm-scale gas cell placed at various distances from the Z-pinch and filled with neon gas pressures in the range from 3.5 to 120 Torr. The experimental platform affords an order of magnitude range in the ionization parameter characterizing the photoionized plasma from about 5 to 80 erg*cm/s. Thus, the experiment allows for the study of trends in ionization distribution as a function of the ionization parameter. An x-ray crystal spectrometer capable of collecting both time-integrated and time-gated data is used to collect absorption spectra. The spectra show line absorption by several ionization stages of neon, including Be-, Li-, He-, and H-like ions. Analysis of these spectra yields ion areal-densities and charge state distributions, which can be compared with results from atomic kinetics codes. In addition, the electron temperature is extracted from level population ratios of nearby energy levels in Li- and Be-like ions, which can be used to test heating models of photoionized plasmas. This work was sponsored in part by DOE Office of Science Grant DE-SC0014451, and the Z Facility Fundamental Science Program of SNL.

Deployment of the OSIRIS EM-PIC code on the Intel Knights Landing architecture

NASA Astrophysics Data System (ADS)

Fonseca, Ricardo

2017-10-01

Electromagnetic particle-in-cell (EM-PIC) codes such as OSIRIS have found widespread use in modelling the highly nonlinear and kinetic processes that occur in several relevant plasma physics scenarios, ranging from astrophysical settings to high-intensity laser plasma interaction. Being computationally intensive, these codes require large scale HPC systems, and a continuous effort in adapting the algorithm to new hardware and computing paradigms. In this work, we report on our efforts on deploying the OSIRIS code on the new Intel Knights Landing (KNL) architecture. Unlike the previous generation (Knights Corner), these boards are standalone systems, and introduce several new features, include the new AVX-512 instructions and on-package MCDRAM. We will focus on the parallelization and vectorization strategies followed, as well as memory management, and present a detailed performance evaluation of code performance in comparison with the CPU code. This work was partially supported by Fundaçã para a Ciência e Tecnologia (FCT), Portugal, through Grant No. PTDC/FIS-PLA/2940/2014.

Development of high performance particle in cell code for the exascale age

NASA Astrophysics Data System (ADS)

Lapenta, Giovanni; Amaya, Jorge; Gonzalez, Diego; Deep-Est H2020 Consortium Collaboration

2017-10-01

Magnetized plasmas are most effectively described by magneto-hydrodynamics, MHD, a fluid theory based on describing some fields defined in space: electromagnetic fields, density, velocity and temperature of the plasma. However, microphysics processes need kinetic theory, where statistical distributions of particles are governed by the Boltzmann equation. While fluid models are based on the ordinary space and time, kinetic models require a six dimensional space, called phase space, besides time. The two methods are not separated but rather interact to determine the system evolution. Arriving at a single self-consistent model is the goal of our research. We present a new approach developed with the goal of extending the reach of kinetic models to the fluid scales. Kinetic models are a higher order description and all fluid effects are included in them. However, the cost in terms of computing power is much higher and it has been so far prohibitively expensive to treat space weather events fully kinetically. We have now designed a new method capable of reducing that cost by several orders of magnitude making it possible for kinetic models to study macroscopic systems. H2020 Deep-EST consortium (European Commission).

Current Collection in a Magnetic Field

NASA Technical Reports Server (NTRS)

Krivorutsky, E. N.

1997-01-01

It is found that the upper-bound limit for current collection in the case of strong magnetic field from the current is close to that given by the Parker-Murphy formula. This conclusion is consistent with the results obtained in laboratory experiments. This limit weakly depends on the shape of the wire. The adiabatic limit in this case will be easily surpassed due to strong magnetic field gradients near the separatrix. The calculations can be done using the kinetic equation in the drift approximation. Analytical results are obtained for the region where the Earth's magnetic field is dominant. The current collection can be calculated (neglecting scattering) using a particle simulation code. Dr. Singh has agreed to collaborate, allowing the use of his particle code. The code can be adapted for the case when the current magnetic field is strong. The needed dm for these modifications is 3-4 months. The analytical description and essential part of the program is prepared for the calculation of the current in the region where the adiabatic description can be used. This was completed with the collaboration of Drs. Khazanov and Liemohn. A scheme of measuring the end body position is also proposed. The scheme was discussed in the laboratory (with Dr. Stone) and it was concluded that it can be proposed for engineering analysis.

Monte carlo simulations of the n_TOF lead spallation target with the Geant4 toolkit: A benchmark study

NASA Astrophysics Data System (ADS)

Lerendegui-Marco, J.; Cortés-Giraldo, M. A.; Guerrero, C.; Quesada, J. M.; Meo, S. Lo; Massimi, C.; Barbagallo, M.; Colonna, N.; Mancussi, D.; Mingrone, F.; Sabaté-Gilarte, M.; Vannini, G.; Vlachoudis, V.; Aberle, O.; Andrzejewski, J.; Audouin, L.; Bacak, M.; Balibrea, J.; Bečvář, F.; Berthoumieux, E.; Billowes, J.; Bosnar, D.; Brown, A.; Caamaño, M.; Calviño, F.; Calviani, M.; Cano-Ott, D.; Cardella, R.; Casanovas, A.; Cerutti, F.; Chen, Y. H.; Chiaveri, E.; Cortés, G.; Cosentino, L.; Damone, L. A.; Diakaki, M.; Domingo-Pardo, C.; Dressler, R.; Dupont, E.; Durán, I.; Fernández-Domínguez, B.; Ferrari, A.; Ferreira, P.; Finocchiaro, P.; Göbel, K.; Gómez-Hornillos, M. B.; García, A. R.; Gawlik, A.; Gilardoni, S.; Glodariu, T.; Gonçalves, I. F.; González, E.; Griesmayer, E.; Gunsing, F.; Harada, H.; Heinitz, S.; Heyse, J.; Jenkins, D. G.; Jericha, E.; Käppeler, F.; Kadi, Y.; Kalamara, A.; Kavrigin, P.; Kimura, A.; Kivel, N.; Kokkoris, M.; Krtička, M.; Kurtulgil, D.; Leal-Cidoncha, E.; Lederer, C.; Leeb, H.; Lonsdale, S. J.; Macina, D.; Marganiec, J.; Martínez, T.; Masi, A.; Mastinu, P.; Mastromarco, M.; Maugeri, E. A.; Mazzone, A.; Mendoza, E.; Mengoni, A.; Milazzo, P. M.; Musumarra, A.; Negret, A.; Nolte, R.; Oprea, A.; Patronis, N.; Pavlik, A.; Perkowski, J.; Porras, I.; Praena, J.; Radeck, D.; Rauscher, T.; Reifarth, R.; Rout, P. C.; Rubbia, C.; Ryan, J. A.; Saxena, A.; Schillebeeckx, P.; Schumann, D.; Smith, A. G.; Sosnin, N. V.; Stamatopoulos, A.; Tagliente, G.; Tain, J. L.; Tarifeño-Saldivia, A.; Tassan-Got, L.; Valenta, S.; Variale, V.; Vaz, P.; Ventura, A.; Vlastou, R.; Wallner, A.; Warren, S.; Woods, P. J.; Wright, T.; Žugec, P.

2017-09-01

Monte Carlo (MC) simulations are an essential tool to determine fundamental features of a neutron beam, such as the neutron flux or the γ-ray background, that sometimes can not be measured or at least not in every position or energy range. Until recently, the most widely used MC codes in this field had been MCNPX and FLUKA. However, the Geant4 toolkit has also become a competitive code for the transport of neutrons after the development of the native Geant4 format for neutron data libraries, G4NDL. In this context, we present the Geant4 simulations of the neutron spallation target of the n_TOF facility at CERN, done with version 10.1.1 of the toolkit. The first goal was the validation of the intra-nuclear cascade models implemented in the code using, as benchmark, the characteristics of the neutron beam measured at the first experimental area (EAR1), especially the neutron flux and energy distribution, and the time distribution of neutrons of equal kinetic energy, the so-called Resolution Function. The second goal was the development of a Monte Carlo tool aimed to provide useful calculations for both the analysis and planning of the upcoming measurements at the new experimental area (EAR2) of the facility.

Measured vs. Predicted Pedestal Pressure During RMP ELM Control in DIII-D

NASA Astrophysics Data System (ADS)

Zywicki, Bailey; Fenstermacher, Max; Groebner, Richard; Meneghini, Orso

2017-10-01

From database analysis of DIII-D plasmas with Resonant Magnetic Perturbations (RMPs) for ELM control, we will compare the experimental pedestal pressure (p_ped) to EPED code predictions and present the dependence of any p_ped differences from EPED on RMP parameters not included in the EPED model e.g. RMP field strength, toroidal and poloidal spectrum etc. The EPED code, based on Peeling-Ballooning and Kinetic Ballooning instability constraints, will also be used by ITER to predict the H-mode p_ped without RMPs. ITER plans to use RMPs as an effective ELM control method. The need to control ELMs in ITER is of the utmost priority, as it directly correlates to the lifetime of the plasma facing components. An accurate means of determining the impact of RMP ELM control on the p_ped is needed, because the device fusion power is strongly dependent on p_ped. With this new collection of data, we aim to provide guidance to predictions of the ITER pedestal during RMP ELM control that can be incorporated in a future predictive code. Work supported in part by US DoE under the Science Undergraduate Laboratory Internship (SULI) program and under DE-FC02-04ER54698, and DE-AC52-07NA27344.

A Century of Enzyme Kinetic Analysis, 1913 to 2013

PubMed Central

Johnson, Kenneth A.

2013-01-01

This review traces the history and logical progression of methods for quantitative analysis of enzyme kinetics from the 1913 Michaelis and Menten paper to the application of modern computational methods today. Following a brief review of methods for fitting steady state kinetic data, modern methods are highlighted for fitting full progress curve kinetics based upon numerical integration of rate equations, including a re-analysis of the original Michaelis-Menten full time course kinetic data. Finally, several illustrations of modern transient state kinetic methods of analysis are shown which enable the elucidation of reactions occurring at the active sites of enzymes in order to relate structure and function. PMID:23850893

Overall Traveling-Wave-Tube Efficiency Improved By Optimized Multistage Depressed Collector Design

NASA Technical Reports Server (NTRS)

Vaden, Karl R.

2002-01-01

Depressed Collector Design The microwave traveling wave tube (TWT) is used widely for space communications and high-power airborne transmitting sources. One of the most important features in designing a TWT is overall efficiency. Yet, overall TWT efficiency is strongly dependent on the efficiency of the electron beam collector, particularly for high values of collector efficiency. For these reasons, the NASA Glenn Research Center developed an optimization algorithm based on simulated annealing to quickly design highly efficient multistage depressed collectors (MDC's). Simulated annealing is a strategy for solving highly nonlinear combinatorial optimization problems. Its major advantage over other methods is its ability to avoid becoming trapped in local minima. Simulated annealing is based on an analogy to statistical thermodynamics, specifically the physical process of annealing: heating a material to a temperature that permits many atomic rearrangements and then cooling it carefully and slowly, until it freezes into a strong, minimum-energy crystalline structure. This minimum energy crystal corresponds to the optimal solution of a mathematical optimization problem. The TWT used as a baseline for optimization was the 32-GHz, 10-W, helical TWT developed for the Cassini mission to Saturn. The method of collector analysis and design used was a 2-1/2-dimensional computational procedure that employs two types of codes, a large signal analysis code and an electron trajectory code. The large signal analysis code produces the spatial, energetic, and temporal distributions of the spent beam entering the MDC. An electron trajectory code uses the resultant data to perform the actual collector analysis. The MDC was optimized for maximum MDC efficiency and minimum final kinetic energy of all collected electrons (to reduce heat transfer). The preceding figure shows the geometric and electrical configuration of an optimized collector with an efficiency of 93.8 percent. The results show the improvement in collector efficiency from 89.7 to 93.8 percent, resulting in an increase of three overall efficiency points. In addition, the time to design a highly efficient MDC was reduced from a month to a few days. All work was done in-house at Glenn for the High Rate Data Delivery Program. Future plans include optimizing the MDC and TWT interaction circuit in tandem to further improve overall TWT efficiency.

Discrete Kinetic Eigenmode Spectra of Electron Plasma Oscillations in Weakly Collisional Plasma: A Numerical Study

NASA Technical Reports Server (NTRS)

Black, Carrie; Germaschewski, Kai; Bhattacharjee, Amitava; Ng, C. S.

2013-01-01

It has been demonstrated that in the presence of weak collisions, described by the Lenard-Bernstein collision operator, the Landau-damped solutions become true eigenmodes of the system and constitute a complete set. We present numerical results from an Eulerian Vlasov code that incorporates the Lenard-Bernstein collision operator. The effect of the collisions on the numerical recursion phenomenon seen in Vlasov codes is discussed. The code is benchmarked against exact linear eigenmode solutions in the presence of weak collisions, and a spectrum of Landau-damped solutions is determined within the limits of numerical resolution. Tests of the orthogonality and the completeness relation are presented.

Simple Model of Macroscopic Instability in XeCl Discharge Pumped Lasers

NASA Astrophysics Data System (ADS)

Ahmed, Belasri; Zoheir, Harrache

2003-10-01

The aim of this work is to study the development of the macroscopic non uniformity of the electron density of high pressure discharge for excimer lasers and eventually its propagation because of the medium kinetics phenomena. This study is executed using a transverse mono-dimensional model, in which the plasma is represented by a set of resistance's in parallel. This model was employed using a numerical code including three strongly coupled parts: electric circuit equations, electron Boltzmann equation, and kinetics equations (chemical kinetics model). The time variations of the electron density in each plasma element are obtained by solving a set of ordinary differential equations describing the plasma kinetics and external circuit. The use of the present model allows a good comprehension of the halogen depletion phenomena, which is the principal cause of laser ending and allows a simple study of a large-scale non uniformity in preionization density and its effects on electrical and chemical plasma properties. The obtained results indicate clearly that about 50consumed at the end of the pulse. KEY WORDS Excimer laser, XeCl, Modeling, Cold plasma, Kinetic, Halogen depletion, Macroscopic instability.

A conservative scheme of drift kinetic electrons for gyrokinetic simulation of kinetic-MHD processes in toroidal plasmas

NASA Astrophysics Data System (ADS)

Bao, J.; Liu, D.; Lin, Z.

2017-10-01

A conservative scheme of drift kinetic electrons for gyrokinetic simulations of kinetic-magnetohydrodynamic processes in toroidal plasmas has been formulated and verified. Both vector potential and electron perturbed distribution function are decomposed into adiabatic part with analytic solution and non-adiabatic part solved numerically. The adiabatic parallel electric field is solved directly from the electron adiabatic response, resulting in a high degree of accuracy. The consistency between electrostatic potential and parallel vector potential is enforced by using the electron continuity equation. Since particles are only used to calculate the non-adiabatic response, which is used to calculate the non-adiabatic vector potential through Ohm's law, the conservative scheme minimizes the electron particle noise and mitigates the cancellation problem. Linear dispersion relations of the kinetic Alfvén wave and the collisionless tearing mode in cylindrical geometry have been verified in gyrokinetic toroidal code simulations, which show that the perpendicular grid size can be larger than the electron collisionless skin depth when the mode wavelength is longer than the electron skin depth.

Numerical simulation of electromagnetic wave attenuation in a nonequilibrium chemically reacting hypervelocity flow

NASA Astrophysics Data System (ADS)

Nusca, Michael Joseph, Jr.

The effects of various gasdynamic phenomena on the attenuation of an electromagnetic wave propagating through the nonequilibrium chemically reacting air flow field generated by an aerodynamic body travelling at high velocity is investigated. The nonequilibrium flow field is assumed to consist of seven species including nitric oxide ions and free electrons. The ionization of oxygen and nitrogen atoms is ignored. The aerodynamic body considered is a blunt wedge. The nonequilibrium chemically reacting flow field around this body is numerically simulated using a computer code based on computational fluid dynamics. The computer code solves the Navier-Stokes equations including mass diffusion and heat transfer, using a time-marching, explicit Runge-Kutta scheme. A nonequilibrium air kinetics model consisting of seven species and twenty-eight reactions as well as an equilibrium air model consisting of the same seven species are used. The body surface boundaries are considered as adiabatic or isothermal walls, as well as fully-catalytic and non-catalytic surfaces. Both laminar and turbulent flows are considered; wall generated flow turbulence is simulated using an algebraic mixing length model. An electromagnetic wave is considered as originating from an antenna within the body and is effected by the free electrons in the chemically reacting flow. Analysis of the electromagnetics is performed separately from the fluid dynamic analysis using a series solution of Maxwell's equations valid for the propagation of a long-wavelength plane electromagnetic wave through a thin (i.e., in comparison to wavelength) inhomogeneous plasma layer. The plasma layer is the chemically reacting shock layer around the body. The Navier-Stokes equations are uncoupled from Maxwell's equations. The results of this computational study demonstrate for the first time and in a systematic fashion, the importance of several parameters including equilibrium chemistry, nonequilibrium chemical kinetics, the reaction mechanism, flow viscosity, mass diffusion, and wall boundary conditions on modeling wave attenuation resulting from the interaction of an electromagnetic wave with an aerodynamic plasma. Comparison is made with experimental data.

Kinetic turbulence simulations at extreme scale on leadership-class systems

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

Wang, Bei; Ethier, Stephane; Tang, William

2013-01-01

Reliable predictive simulation capability addressing confinement properties in magnetically confined fusion plasmas is critically-important for ITER, a 20 billion dollar international burning plasma device under construction in France. The complex study of kinetic turbulence, which can severely limit the energy confinement and impact the economic viability of fusion systems, requires simulations at extreme scale for such an unprecedented device size. Our newly optimized, global, ab initio particle-in-cell code solving the nonlinear equations underlying gyrokinetic theory achieves excellent performance with respect to "time to solution" at the full capacity of the IBM Blue Gene/Q on 786,432 cores of Mira at ALCFmore » and recently of the 1,572,864 cores of Sequoia at LLNL. Recent multithreading and domain decomposition optimizations in the new GTC-P code represent critically important software advances for modern, low memory per core systems by enabling routine simulations at unprecedented size (130 million grid points ITER-scale) and resolution (65 billion particles).« less

Modeling Solar Wind Flow with the Multi-Scale Fluid-Kinetic Simulation Suite

DOE PAGES

Pogorelov, N.V.; Borovikov, S. N.; Bedford, M. C.; ...

2013-04-01

Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS) is a package of numerical codes capable of performing adaptive mesh refinement simulations of complex plasma flows in the presence of discontinuities and charge exchange between ions and neutral atoms. The flow of the ionized component is described with the ideal MHD equations, while the transport of atoms is governed either by the Boltzmann equation or multiple Euler gas dynamics equations. We have enhanced the code with additional physical treatments for the transport of turbulence and acceleration of pickup ions in the interplanetary space and at the termination shock. In this article, we present themore » results of our numerical simulation of the solar wind (SW) interaction with the local interstellar medium (LISM) in different time-dependent and stationary formulations. Numerical results are compared with the Ulysses, Voyager, and OMNI observations. Finally, the SW boundary conditions are derived from in-situ spacecraft measurements and remote observations.« less

Exponential-fitted methods for integrating stiff systems of ordinary differential equations: Applications to homogeneous gas-phase chemical kinetics

NASA Technical Reports Server (NTRS)

Pratt, D. T.

1984-01-01

Conventional algorithms for the numerical integration of ordinary differential equations (ODEs) are based on the use of polynomial functions as interpolants. However, the exact solutions of stiff ODEs behave like decaying exponential functions, which are poorly approximated by polynomials. An obvious choice of interpolant are the exponential functions themselves, or their low-order diagonal Pade (rational function) approximants. A number of explicit, A-stable, integration algorithms were derived from the use of a three-parameter exponential function as interpolant, and their relationship to low-order, polynomial-based and rational-function-based implicit and explicit methods were shown by examining their low-order diagonal Pade approximants. A robust implicit formula was derived by exponential fitting the trapezoidal rule. Application of these algorithms to integration of the ODEs governing homogenous, gas-phase chemical kinetics was demonstrated in a developmental code CREK1D, which compares favorably with the Gear-Hindmarsh code LSODE in spite of the use of a primitive stepsize control strategy.

2-3D nonlocal transport model in magnetized laser plasmas.

NASA Astrophysics Data System (ADS)

Nicolaï, Philippe; Feugeas, Jean-Luc; Schurtz, Guy

2004-11-01

We present a model of nonlocal transport for multidimensional radiation magneto-hydrodynamics codes. This model, based on simplified Fokker-Planck equations, aims at extending the formulae of G Schurtz,Ph.Nicolaï and M. Busquet [Phys. Plasmas,7,4238 (2000)] to magnetized plasmas.The improvements concern various points as the electric field effects on nonlocal transport or conversely the kinetic effects on E field. However the main purpose of this work is to generalize the previous model by including magnetic field effects. A complete system of nonlocal equations is derived from kinetic equations with self-consistent E and B fields. These equations are analyzed and simplified in order to be implemented into large laser fusion codes and coupled to other relevent physics. Finally, our model allows to obtain the deformation of the electron distribution function due to nonlocal effects. This deformation leads to a non-maxwellian function which could be used to compute the influence on other physical processes.

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.

Nonequilibrium radiation behind a strong shock wave in CO 2-N 2

NASA Astrophysics Data System (ADS)

Rond, C.; Boubert, P.; Félio, J.-M.; Chikhaoui, A.

2007-11-01

This work presents experiments reproducing plasma re-entry for one trajectory point of a Martian mission. The typical facility to investigate such hypersonic flow is shock tube; here we used the free-piston shock tube TCM2. Measurements of radiative flux behind the shock wave are realized thanks to time-resolved emission spectroscopy which is calibrated in intensity. As CN violet system is the main radiator in near UV-visible range, we have focused our study on its spectrum. Moreover a physical model, based on a multi-temperature kinetic code and a radiative code, for calculation of non equilibrium radiation behind a shock wave is developed for CO 2-N 2-Ar mixtures. Comparisons between experiments and calculations show that standard kinetic models (Park, McKenzie) are inefficient to reproduce our experimental results. Therefore we propose new rate coefficients in particular for the dissociation of CO 2, showing the way towards a better description of the chemistry of the mixture.

Efficient 3D kinetic Monte Carlo method for modeling of molecular structure and dynamics.

PubMed

Panshenskov, Mikhail; Solov'yov, Ilia A; Solov'yov, Andrey V

2014-06-30

Self-assembly of molecular systems is an important and general problem that intertwines physics, chemistry, biology, and material sciences. Through understanding of the physical principles of self-organization, it often becomes feasible to control the process and to obtain complex structures with tailored properties, for example, bacteria colonies of cells or nanodevices with desired properties. Theoretical studies and simulations provide an important tool for unraveling the principles of self-organization and, therefore, have recently gained an increasing interest. The present article features an extension of a popular code MBN EXPLORER (MesoBioNano Explorer) aiming to provide a universal approach to study self-assembly phenomena in biology and nanoscience. In particular, this extension involves a highly parallelized module of MBN EXPLORER that allows simulating stochastic processes using the kinetic Monte Carlo approach in a three-dimensional space. We describe the computational side of the developed code, discuss its efficiency, and apply it for studying an exemplary system. Copyright © 2014 Wiley Periodicals, Inc.

An information theoretic approach to use high-fidelity codes to calibrate low-fidelity codes

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

Lewis, Allison, E-mail: lewis.allison10@gmail.com; Smith, Ralph; Williams, Brian

For many simulation models, it can be prohibitively expensive or physically infeasible to obtain a complete set of experimental data to calibrate model parameters. In such cases, one can alternatively employ validated higher-fidelity codes to generate simulated data, which can be used to calibrate the lower-fidelity code. In this paper, we employ an information-theoretic framework to determine the reduction in parameter uncertainty that is obtained by evaluating the high-fidelity code at a specific set of design conditions. These conditions are chosen sequentially, based on the amount of information that they contribute to the low-fidelity model parameters. The goal is tomore » employ Bayesian experimental design techniques to minimize the number of high-fidelity code evaluations required to accurately calibrate the low-fidelity model. We illustrate the performance of this framework using heat and diffusion examples, a 1-D kinetic neutron diffusion equation, and a particle transport model, and include initial results from the integration of the high-fidelity thermal-hydraulics code Hydra-TH with a low-fidelity exponential model for the friction correlation factor.« less

Numerical simulation of nonequilibrium flows by using the state-to-state approach in commercial software

NASA Astrophysics Data System (ADS)

Kunova, O. V.; Shoev, G. V.; Kudryavtsev, A. N.

2017-01-01

Nonequilibrium flows of a two-component oxygen mixture O2/O behind a shock wave are studied with due allowance for the state-to-state vibrational and chemical kinetics. The system of gas-dynamic equations is supplemented with kinetic equations including contributions of VT (TV)-exchange and dissociation processes. A method of the numerical solution of this system with the use of the ANSYS Fluent commercial software package is proposed, which is used in a combination with the authors' code that takes into account nonequilibrium kinetics. The computed results are compared with parameters obtained by solving the problem in the shock-fitting formulation. The vibrational temperature is compared with experimental data. The numerical tool proposed in the present paper is applied to study the flow around a cylinder.

Kinetic analysis of overlapping multistep thermal decomposition comprising exothermic and endothermic processes: thermolysis of ammonium dinitramide.

PubMed

Muravyev, Nikita V; Koga, Nobuyoshi; Meerov, Dmitry B; Pivkina, Alla N

2017-01-25

This study focused on kinetic modeling of a specific type of multistep heterogeneous reaction comprising exothermic and endothermic reaction steps, as exemplified by the practical kinetic analysis of the experimental kinetic curves for the thermal decomposition of molten ammonium dinitramide (ADN). It is known that the thermal decomposition of ADN occurs as a consecutive two step mass-loss process comprising the decomposition of ADN and subsequent evaporation/decomposition of in situ generated ammonium nitrate. These reaction steps provide exothermic and endothermic contributions, respectively, to the overall thermal effect. The overall reaction process was deconvoluted into two reaction steps using simultaneously recorded thermogravimetry and differential scanning calorimetry (TG-DSC) curves by considering the different physical meanings of the kinetic data derived from TG and DSC by P value analysis. The kinetic data thus separated into exothermic and endothermic reaction steps were kinetically characterized using kinetic computation methods including isoconversional method, combined kinetic analysis, and master plot method. The overall kinetic behavior was reproduced as the sum of the kinetic equations for each reaction step considering the contributions to the rate data derived from TG and DSC. During reproduction of the kinetic behavior, the kinetic parameters and contributions of each reaction step were optimized using kinetic deconvolution analysis. As a result, the thermal decomposition of ADN was successfully modeled as partially overlapping exothermic and endothermic reaction steps. The logic of the kinetic modeling was critically examined, and the practical usefulness of phenomenological modeling for the thermal decomposition of ADN was illustrated to demonstrate the validity of the methodology and its applicability to similar complex reaction processes.

Simulations of toroidal Alfvén eigenmode excited by fast ions on the Experimental Advanced Superconducting Tokamak

NASA Astrophysics Data System (ADS)

Pei, Youbin; Xiang, Nong; Shen, Wei; Hu, Youjun; Todo, Y.; Zhou, Deng; Huang, Juan

2018-05-01

Kinetic-MagnetoHydroDynamic (MHD) hybrid simulations are carried out to study fast ion driven toroidal Alfvén eigenmodes (TAEs) on the Experimental Advanced Superconducting Tokamak (EAST). The first part of this article presents the linear benchmark between two kinetic-MHD codes, namely MEGA and M3D-K, based on a realistic EAST equilibrium. Parameter scans show that the frequency and the growth rate of the TAE given by the two codes agree with each other. The second part of this article discusses the resonance interaction between the TAE and fast ions simulated by the MEGA code. The results show that the TAE exchanges energy with the co-current passing particles with the parallel velocity |v∥ | ≈VA 0/3 or |v∥ | ≈VA 0/5 , where VA 0 is the Alfvén speed on the magnetic axis. The TAE destabilized by the counter-current passing ions is also analyzed and found to have a much smaller growth rate than the co-current ions driven TAE. One of the reasons for this is found to be that the overlapping region of the TAE spatial location and the counter-current ion orbits is narrow, and thus the wave-particle energy exchange is not efficient.

Unified Models of Turbulence and Nonlinear Wave Evolution in the Extended Solar Corona and Solar Wind

NASA Technical Reports Server (NTRS)

Wagner, William (Technical Monitor); Cranmer, Steven R.

2005-01-01

The paper discusses the following: 1. No-cost Extension. The no-cost extension is required to complete the work on the unified model codes (both hydrodynamic and kinetic Monte Carlo) as described in the initial proposal and previous annual reports. 2. Scientific Accomplishments during the Report Period. We completed a comprehensive model of Alfvtn wave reflection that spans the full distance from the photosphere to the distant heliosphere. 3. Comparison of Accomplishments with Proposed Goals. The proposal contained two specific objectives for Year 3: (1) to complete the unified model code, and (2) to apply it to various kinds of coronal holes (and polar plumes within coronal holes). Although the anticipated route toward these two final goals has changed (see accomplishments 2a and 2b above), they remain the major milestones for the extended period of performance. Accomplishments la and IC were necessary prerequisites for the derivation of "physically relevant transport and mode-coupling terms" for the unified model codes (as stated in the proposal Year 3 goals). We have fulfilled the proposed "core work" to study 4 general types of physical processes; in previous years we studied turbulence, mode coupling (Le., non-WKB reflection), and kinetic wave damping, and accomplishment lb provides the fourth topic: nonlinear steepening.

Simulating the interaction of the heliosphere with the local interstellar medium: MHD results from a finite volume approach, first bidimensional results

NASA Technical Reports Server (NTRS)

Chanteur, G.; Khanfir, R.

1995-01-01

We have designed a full compressible MHD code working on unstructured meshes in order to be able to compute accurately sharp structures embedded in large scale simulations. The code is based on a finite volume method making use of a kinetic flux splitting. A bidimensional version of the code has been used to simulate the interaction of a moving interstellar medium, magnetized or unmagnetized with a rotating and magnetized heliopspheric plasma source. Being aware that these computations are not realistic due to the restriction to two dimensions, we present it to demonstrate the ability of this new code to handle this problem. An axisymetric version, now under development, will be operational in a few months. Ultimately we plan to run a full 3d version.

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.

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)

Solving Kinetic Equations on GPU’s

DTIC Science & Technology

2011-01-01

7 Acknowledgments 23 8 Appendix: CUDA pseudo-codes 27 ∗Dipartimento di Matematica del Politecnico di Milano Piazza Leonardo da Vinci 32, 20133 Milano...PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Dipartimento di Matematica del Politecnico di Milano Piazza Leonardo da Vinci 32, 20133 Milano, Italy 8

Computer program for parameterization of nucleus-nucleus electromagnetic dissociation cross sections

NASA Technical Reports Server (NTRS)

Norbury, John W.; Townsend, Lawrence W.; Badavi, Forooz F.

1988-01-01

A computer subroutine parameterization of electromagnetic dissociation cross sections for nucleus-nucleus collisions is presented that is suitable for implementation in a heavy ion transport code. The only inputs required are the projectile kinetic energy and the projectile and target charge and mass numbers.

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.

Accelerating finite-rate chemical kinetics with coprocessors: Comparing vectorization methods on GPUs, MICs, and CPUs

NASA Astrophysics Data System (ADS)

Stone, Christopher P.; Alferman, Andrew T.; Niemeyer, Kyle E.

2018-05-01

Accurate and efficient methods for solving stiff ordinary differential equations (ODEs) are a critical component of turbulent combustion simulations with finite-rate chemistry. The ODEs governing the chemical kinetics at each mesh point are decoupled by operator-splitting allowing each to be solved concurrently. An efficient ODE solver must then take into account the available thread and instruction-level parallelism of the underlying hardware, especially on many-core coprocessors, as well as the numerical efficiency. A stiff Rosenbrock and a nonstiff Runge-Kutta ODE solver are both implemented using the single instruction, multiple thread (SIMT) and single instruction, multiple data (SIMD) paradigms within OpenCL. Both methods solve multiple ODEs concurrently within the same instruction stream. The performance of these parallel implementations was measured on three chemical kinetic models of increasing size across several multicore and many-core platforms. Two separate benchmarks were conducted to clearly determine any performance advantage offered by either method. The first benchmark measured the run-time of evaluating the right-hand-side source terms in parallel and the second benchmark integrated a series of constant-pressure, homogeneous reactors using the Rosenbrock and Runge-Kutta solvers. The right-hand-side evaluations with SIMD parallelism on the host multicore Xeon CPU and many-core Xeon Phi co-processor performed approximately three times faster than the baseline multithreaded C++ code. The SIMT parallel model on the host and Phi was 13%-35% slower than the baseline while the SIMT model on the NVIDIA Kepler GPU provided approximately the same performance as the SIMD model on the Phi. The runtimes for both ODE solvers decreased significantly with the SIMD implementations on the host CPU (2.5-2.7 ×) and Xeon Phi coprocessor (4.7-4.9 ×) compared to the baseline parallel code. The SIMT implementations on the GPU ran 1.5-1.6 times faster than the baseline multithreaded CPU code; however, this was significantly slower than the SIMD versions on the host CPU or the Xeon Phi. The performance difference between the three platforms was attributed to thread divergence caused by the adaptive step-sizes within the ODE integrators. Analysis showed that the wider vector width of the GPU incurs a higher level of divergence than the narrower Sandy Bridge or Xeon Phi. The significant performance improvement provided by the SIMD parallel strategy motivates further research into more ODE solver methods that are both SIMD-friendly and computationally efficient.

Spontaneous emergence of autocatalytic information-coding polymers

DOE PAGES

Tkachenko, Alexei V.; Maslov, Sergei

2015-07-28

Self-replicating systems based on information-coding polymers are of crucial importance in biology. They also recently emerged as a paradigm in material design on nano- and micro-scales. We present a general theoretical and numerical analysis of the problem of spontaneous emergence of autocatalysis for heteropolymers capable of template-assisted ligation driven by cyclic changes in the environment. Our central result is the existence of the first order transition between the regime dominated by free monomers and that with a self-sustaining population of sufficiently long chains. We provide a simple, mathematically tractable model supported by numerical simulations, which predicts the distribution of chainmore » lengths and the onset of autocatalysis in terms of the overall monomer concentration and two fundamental rate constants. Another key result of our study is the emergence of the kinetically limited optimal overlap length between a template and each of its two substrates. The template-assisted ligation allows for heritable transmission of the information encoded in chain sequences thus opening up the possibility of long-term memory and evolvability in such systems.« less

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.

Simulation Tool for Dielectric Barrier Discharge Plasma Actuators at Atmospheric and Sub-Atmospheric Pressures: SBIR Phase I Final Report

NASA Technical Reports Server (NTRS)

Likhanskii, Alexandre

2012-01-01

This report is the final report of a SBIR Phase I project. It is identical to the final report submitted, after some proprietary information of administrative nature has been removed. The development of a numerical simulation tool for dielectric barrier discharge (DBD) plasma actuator is reported. The objectives of the project were to analyze and predict DBD operation at wide range of ambient gas pressures. It overcomes the limitations of traditional DBD codes which are limited to low-speed applications and have weak prediction capabilities. The software tool allows DBD actuator analysis and prediction for subsonic to hypersonic flow regime. The simulation tool is based on the VORPAL code developed by Tech-X Corporation. VORPAL's capability of modeling DBD plasma actuator at low pressures (0.1 to 10 torr) using kinetic plasma modeling approach, and at moderate to atmospheric pressures (1 to 10 atm) using hydrodynamic plasma modeling approach, were demonstrated. In addition, results of experiments with pulsed+bias DBD configuration that were performed for validation purposes are reported.

Spontaneous emergence of autocatalytic information-coding polymers

NASA Astrophysics Data System (ADS)

Tkachenko, Alexei V.; Maslov, Sergei

2015-07-01

Self-replicating systems based on information-coding polymers are of crucial importance in biology. They also recently emerged as a paradigm in material design on nano- and micro-scales. We present a general theoretical and numerical analysis of the problem of spontaneous emergence of autocatalysis for heteropolymers capable of template-assisted ligation driven by cyclic changes in the environment. Our central result is the existence of the first order transition between the regime dominated by free monomers and that with a self-sustaining population of sufficiently long chains. We provide a simple, mathematically tractable model supported by numerical simulations, which predicts the distribution of chain lengths and the onset of autocatalysis in terms of the overall monomer concentration and two fundamental rate constants. Another key result of our study is the emergence of the kinetically limited optimal overlap length between a template and each of its two substrates. The template-assisted ligation allows for heritable transmission of the information encoded in chain sequences thus opening up the possibility of long-term memory and evolvability in such systems.

Building an infrastructure at PICKSC for the educational use of kinetic software tools

NASA Astrophysics Data System (ADS)

Mori, W. B.; Decyk, V. K.; Tableman, A.; Fonseca, R. A.; Tsung, F. S.; Hu, Q.; Winjum, B. J.; Amorim, L. D.; An, W.; Dalichaouch, T. N.; Davidson, A.; Joglekar, A.; Li, F.; May, J.; Touati, M.; Xu, X. L.; Yu, P.

2016-10-01

One aim of the Particle-In-Cell and Kinetic Simulation Center (PICKSC) at UCLA is to coordinate a community development of educational software for undergraduate and graduate courses in plasma physics and computer science. The rich array of physical behaviors exhibited by plasmas can be difficult to grasp by students. If they are given the ability to quickly and easily explore plasma physics through kinetic simulations, and to make illustrative visualizations of plasma waves, particle motion in electromagnetic fields, instabilities, or other phenomena, then they can be equipped with first-hand experiences that inform and contextualize conventional texts and lectures. We are developing an infrastructure for any interested persons to take our kinetic codes, run them without any prerequisite knowledge, and explore desired scenarios. Furthermore, we are actively interested in any ideas or input from other plasma physicists. This poster aims to illustrate what we have developed and gather a community of interested users and developers. Supported by NSF under Grant ACI-1339893.

Intrinsic noise analyzer: a software package for the exploration of stochastic biochemical kinetics using the system size expansion.

PubMed

Thomas, Philipp; Matuschek, Hannes; Grima, Ramon

2012-01-01

The accepted stochastic descriptions of biochemical dynamics under well-mixed conditions are given by the Chemical Master Equation and the Stochastic Simulation Algorithm, which are equivalent. The latter is a Monte-Carlo method, which, despite enjoying broad availability in a large number of existing software packages, is computationally expensive due to the huge amounts of ensemble averaging required for obtaining accurate statistical information. The former is a set of coupled differential-difference equations for the probability of the system being in any one of the possible mesoscopic states; these equations are typically computationally intractable because of the inherently large state space. Here we introduce the software package intrinsic Noise Analyzer (iNA), which allows for systematic analysis of stochastic biochemical kinetics by means of van Kampen's system size expansion of the Chemical Master Equation. iNA is platform independent and supports the popular SBML format natively. The present implementation is the first to adopt a complementary approach that combines state-of-the-art analysis tools using the computer algebra system Ginac with traditional methods of stochastic simulation. iNA integrates two approximation methods based on the system size expansion, the Linear Noise Approximation and effective mesoscopic rate equations, which to-date have not been available to non-expert users, into an easy-to-use graphical user interface. In particular, the present methods allow for quick approximate analysis of time-dependent mean concentrations, variances, covariances and correlations coefficients, which typically outperforms stochastic simulations. These analytical tools are complemented by automated multi-core stochastic simulations with direct statistical evaluation and visualization. We showcase iNA's performance by using it to explore the stochastic properties of cooperative and non-cooperative enzyme kinetics and a gene network associated with circadian rhythms. The software iNA is freely available as executable binaries for Linux, MacOSX and Microsoft Windows, as well as the full source code under an open source license.

Intrinsic Noise Analyzer: A Software Package for the Exploration of Stochastic Biochemical Kinetics Using the System Size Expansion

PubMed Central

Grima, Ramon

2012-01-01

The accepted stochastic descriptions of biochemical dynamics under well-mixed conditions are given by the Chemical Master Equation and the Stochastic Simulation Algorithm, which are equivalent. The latter is a Monte-Carlo method, which, despite enjoying broad availability in a large number of existing software packages, is computationally expensive due to the huge amounts of ensemble averaging required for obtaining accurate statistical information. The former is a set of coupled differential-difference equations for the probability of the system being in any one of the possible mesoscopic states; these equations are typically computationally intractable because of the inherently large state space. Here we introduce the software package intrinsic Noise Analyzer (iNA), which allows for systematic analysis of stochastic biochemical kinetics by means of van Kampen’s system size expansion of the Chemical Master Equation. iNA is platform independent and supports the popular SBML format natively. The present implementation is the first to adopt a complementary approach that combines state-of-the-art analysis tools using the computer algebra system Ginac with traditional methods of stochastic simulation. iNA integrates two approximation methods based on the system size expansion, the Linear Noise Approximation and effective mesoscopic rate equations, which to-date have not been available to non-expert users, into an easy-to-use graphical user interface. In particular, the present methods allow for quick approximate analysis of time-dependent mean concentrations, variances, covariances and correlations coefficients, which typically outperforms stochastic simulations. These analytical tools are complemented by automated multi-core stochastic simulations with direct statistical evaluation and visualization. We showcase iNA’s performance by using it to explore the stochastic properties of cooperative and non-cooperative enzyme kinetics and a gene network associated with circadian rhythms. The software iNA is freely available as executable binaries for Linux, MacOSX and Microsoft Windows, as well as the full source code under an open source license. PMID:22723865

Saturation of energetic-particle-driven geodesic acoustic modes due to wave-particle nonlinearity

NASA Astrophysics Data System (ADS)

Biancalani, A.; Chavdarovski, I.; Qiu, Z.; Bottino, A.; Del Sarto, D.; Ghizzo, A.; Gürcan, Ö.; Morel, P.; Novikau, I.

2017-12-01

The nonlinear dynamics of energetic-particle (EP) driven geodesic acoustic modes (EGAM) is investigated here. A numerical analysis with the global gyrokinetic particle-in-cell code ORB5 is performed, and the results are interpreted with the analytical theory, in close comparison with the theory of the beam-plasma instability. Only axisymmetric modes are considered, with a nonlinear dynamics determined by wave-particle interaction. Quadratic scalings of the saturated electric field with respect to the linear growth rate are found for the case of interest. As a main result, the formula for the saturation level is provided. Near the saturation, we observe a transition from adiabatic to non-adiabatic dynamics, i.e. the frequency chirping rate becomes comparable to the resonant EP bounce frequency. The numerical analysis is performed here with electrostatic simulations with circular flux surfaces, and kinetic effects of the electrons are neglected.

Modeling of fast neutral-beam-generated ion effects on MHD-spectroscopic observations of resistive wall mode stability in DIII-D plasmas [Modeling of fast neutral-beam-generated ion effects on MHD spectroscopic observations of RWM stability in DIII-D plasmas

DOE PAGES

Turco, Francesca; Turnbull, Alan D.; Hanson, Jeremy M.; ...

2015-02-03

Experiments conducted at DIII-D investigate the role of drift kinetic damping and fast neutral beam injection (NBI)-ions in the approach to the no-wall β N limit. Modelling results show that the drift kinetic effects are significant and necessary to reproduce the measured plasma response at the ideal no-wall limit. Fast neutral-beam ions and rotation play important roles and are crucial to quantitatively match the experiment. In this paper, we report on the model validation of a series of plasmas with increasing β N, where the plasma stability is probed by active magnetohydrodynamic (MHD) spectroscopy. The response of the plasma tomore » an externally applied field is used to probe the stable side of the resistive wall mode and obtain an indication of the proximity of the equilibrium to an instability limit. We describe the comparison between the measured plasma response and that calculated by means of the drift kinetic MARS-K code, which includes the toroidal rotation, the electron and ion drift-kinetic resonances, and the presence of fast particles for the modelled plasmas. The inclusion of kinetic effects allows the code to reproduce the experimental results within ~13% for both the amplitude and phase of the plasma response, which is a significant improvement with respect to the undamped MHD-only model. The presence of fast NBI-generated ions is necessary to obtain the low response at the highest β N levels (~90% of the ideal no-wall limit). Finally, the toroidal rotation has an impact on the results, and a sensitivity study shows that a large variation in the predicted response is caused by the details of the rotation profiles at high β N.« less

A century of enzyme kinetic analysis, 1913 to 2013.

PubMed

Johnson, Kenneth A

2013-09-02

This review traces the history and logical progression of methods for quantitative analysis of enzyme kinetics from the 1913 Michaelis and Menten paper to the application of modern computational methods today. Following a brief review of methods for fitting steady state kinetic data, modern methods are highlighted for fitting full progress curve kinetics based upon numerical integration of rate equations, including a re-analysis of the original Michaelis-Menten full time course kinetic data. Finally, several illustrations of modern transient state kinetic methods of analysis are shown which enable the elucidation of reactions occurring at the active sites of enzymes in order to relate structure and function. Copyright © 2013 Federation of European Biochemical Societies. Published by Elsevier B.V. All rights reserved.

A Global Modeling Framework for Plasma Kinetics: Development and Applications

NASA Astrophysics Data System (ADS)

Parsey, Guy Morland

The modern study of plasmas, and applications thereof, has developed synchronously with com- puter capabilities since the mid-1950s. Complexities inherent to these charged-particle, many- body, systems have resulted in the development of multiple simulation methods (particle-in-cell, fluid, global modeling, etc.) in order to both explain observed phenomena and predict outcomes of plasma applications. Recognizing that different algorithms are chosen to best address specific topics of interest, this thesis centers around the development of an open-source global model frame- work for the focused study of non-equilibrium plasma kinetics. After verification and validation of the framework, it was used to study two physical phenomena: plasma-assisted combustion and the recently proposed optically-pumped rare gas metastable laser. Global models permeate chemistry and plasma science, relying on spatial averaging to focus attention on the dynamics of reaction networks. Defined by a set of species continuity and energy conservation equations, the required data and constructed systems are conceptually similar across most applications, providing a light platform for exploratory and result-search parameter scan- ning. Unfortunately, it is common practice for custom code to be developed for each application-- an enormous duplication of effort which negatively affects the quality of the software produced. Presented herein, the Python-based Kinetic Global Modeling framework (KGMf) was designed to support all modeling phases: collection and analysis of reaction data, construction of an exportable system of model ODEs, and a platform for interactive evaluation and post-processing analysis. A symbolic ODE system is constructed for interactive manipulation and generation of a Jacobian, both of which are compiled as operation-optimized C-code. Plasma-assisted combustion and ignition (PAC/PAI) embody the modernization of burning fuel by opening up new avenues of control and optimization. With applications ranging from engineefficiency and pollution control to stabilized operation of scramjet technology in hypersonic flows, developing an understanding of the underlying plasma chemistry is of the utmost importance. While the use of equilibrium (thermal) plasmas in the combustion process extends back to the ad- vent of the spark-ignition engine, works from the last few decades have demonstrated fundamental differences between PAC and classical combustion theory. The KGMf is applied to nanosecond- discharge systems in order to analyze the effects of electron energy distribution assumptions on reaction kinetics and highlight the usefulness of 0D modeling in systems defined by coupled and complex physics. With fundamentally different principles involved, the concept of optically-pumped rare gas metastable lasing (RGL) presents a novel opportunity for scalable high-powered lasers by taking advantage of similarities in the electronic structure of elements while traversing the periodic ta- ble. Building from the proven concept of diode-pumped alkali vapor lasers (DPAL), RGL systems demonstrate remarkably similar spectral characteristics without problems associated with heated caustic vapors. First introduced in 2012, numerical studies on the latent kinetics remain immature. This work couples an analytic model developed for DPAL with KGMf plasma chemistry to bet- ter understand the interaction of a non-equilibrium plasma with the induced laser processes and determine if optical pumping could be avoided through careful discharge selection.

Effect of inlet conditions for numerical modelling of the urban boundary layer

NASA Astrophysics Data System (ADS)

Gnatowska, Renata

2018-01-01

The paper presents the numerical results obtained with the use of the ANSYS FLUENT commercial code for analysing the flow structure around two rectangular inline surface-mounted bluff bodies immersed in a boundary layer. The effects of the inflow boundary layer for the accuracy of the numerical modelling of the flow field around a simple system of objects are described. The analysis was performed for two concepts. In the former case, the inlet velocity profile was defined using the power law, whereas the kinetic and dissipation energy was defined from the equations according to Richards and Hoxey [1]. In the latter case, the inlet conditions were calculated for the flow over the rough area composed of the rectangular components.

An analysis of combustion studies in shock expansion tunnels and reflected shock tunnels

NASA Technical Reports Server (NTRS)

Jachimowski, Casimir J.

1992-01-01

The effect of initial nonequilibrium dissociated air constituents on the combustion of hydrogen in high-speed flows for a simulated Mach 17 flight condition was investigated by analyzing the results of comparative combustion experiments performed in a reflected shock tunnel test gas and in a shock expansion tunnel test gas. The results were analyzed and interpreted with a one-dimensional quasi-three-stream combustor code that includes finite rate combustion chemistry. The results of this study indicate that the combustion process is kinetically controlled in the experiments in both tunnels and the presence of the nonequilibrium partially dissociated oxygen in the reflected shock tunnel enhances the combustion. Methods of compensating for the effect of dissociated oxygen are discussed.

Plasma kinetic effects on atomistic mix in one dimension and at structured interfaces (I)

NASA Astrophysics Data System (ADS)

Yin, L.; Albright, B. J.; Vold, E. L.; Taitano, W.; Chacon, L.; Simakov, A.

2017-10-01

Kinetic effects on interfacial mix are examined using VPIC simulations. In 1D, comparisons are made to the results of analytic theory in the small Knudsen number limit. While the bulk mixing properties of interfaces are in general agreement, differences arise near the low-concentration fronts during the early evolution of a sharp interface when the species' perpendicular scattering rate dominates over the slowing down rate. In kinetic simulations, the diffusion velocities can be larger or comparable to the ion thermal speeds, and the Knudsen number can be large. Super-diffusive growth in mix widths (Δx ta where a >=1/2) is seen before transition to the slow diffusive process predicted from theory (a =1/2). Mixing at interfaces leads to persistent, bulk, hydrodynamic features in the center of mass flow profiles as a result of diffusion and momentum conservation. These conclusions are drawn from VPIC results together with simulations from the RAGE hydrodynamics code with an implementation of diffusion and viscosity from theory and an implicit Vlasov-Fokker-Planck code iFP. In perturbed 2D and 3D interfaces, it is found that 1D ambipolarity is still valid and that initial perturbations flatten out on a-few-ps time scale, implying that finite diffusivity and viscosity can slow instability growth in ICF and HED settings. Work supported by the LANL ASC and Science programs.

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.

A study of the viscous and nonadiabatic flow in radial turbines

NASA Technical Reports Server (NTRS)

Khalil, I.; Tabakoff, W.

1981-01-01

A method for analyzing the viscous nonadiabatic flow within turbomachine rotors is presented. The field analysis is based upon the numerical integration of the incompressible Navier-Stokes equations together with the energy equation over the rotors blade-to-blade stream channels. The numerical code used to solve the governing equations employs a nonorthogonal boundary fitted coordinate system that suits the most complicated blade geometries. Effects of turbulence are modeled with two equations; one expressing the development of the turbulence kinetic energy and the other its dissipation rate. The method of analysis is applied to a radial inflow turbine. The solution obtained indicates the severity of the complex interaction mechanism that occurs between different flow regimes (i.e., boundary layers, recirculating eddies, separation zones, etc.). Comparison with nonviscous flow solutions tend to justify strongly the inadequacy of using the latter with standard boundary layer techniques to obtain viscous flow details within turbomachine rotors. Capabilities and limitations of the present method of analysis are discussed.

3D PIC SIMULATIONS OF COLLISIONLESS SHOCKS AT LUNAR MAGNETIC ANOMALIES AND THEIR ROLE IN FORMING LUNAR SWIRLS

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

Bamford, R. A.; Kellett, B. J.; Alves, E. P.

Investigation of the lunar crustal magnetic anomalies offers a comprehensive long-term data set of observations of small-scale magnetic fields and their interaction with the solar wind. In this paper a review of the observations of lunar mini-magnetospheres is compared quantifiably with theoretical kinetic-scale plasma physics and 3D particle-in-cell simulations. The aim of this paper is to provide a complete picture of all the aspects of the phenomena and to show how the observations from all the different and international missions interrelate. The analysis shows that the simulations are consistent with the formation of miniature (smaller than the ion Larmor orbit)more » collisionless shocks and miniature magnetospheric cavities, which has not been demonstrated previously. The simulations reproduce the finesse and form of the differential proton patterns that are believed to be responsible for the creation of both the “lunar swirls” and “dark lanes.” Using a mature plasma physics code like OSIRIS allows us, for the first time, to make a side-by-side comparison between model and space observations. This is shown for all of the key plasma parameters observed to date by spacecraft, including the spectral imaging data of the lunar swirls. The analysis of miniature magnetic structures offers insight into multi-scale mechanisms and kinetic-scale aspects of planetary magnetospheres.« less

Toward a first-principles integrated simulation of tokamak edge plasmas

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

Chang, C S; Klasky, Scott A; Cummings, Julian

2008-01-01

Performance of the ITER is anticipated to be highly sensitive to the edge plasma condition. The edge pedestal in ITER needs to be predicted from an integrated simulation of the necessary firstprinciples, multi-scale physics codes. The mission of the SciDAC Fusion Simulation Project (FSP) Prototype Center for Plasma Edge Simulation (CPES) is to deliver such a code integration framework by (1) building new kinetic codes XGC0 and XGC1, which can simulate the edge pedestal buildup; (2) using and improving the existing MHD codes ELITE, M3D-OMP, M3D-MPP and NIMROD, for study of large-scale edge instabilities called Edge Localized Modes (ELMs); andmore » (3) integrating the codes into a framework using cutting-edge computer science technology. Collaborative effort among physics, computer science, and applied mathematics within CPES has created the first working version of the End-to-end Framework for Fusion Integrated Simulation (EFFIS), which can be used to study the pedestal-ELM cycles.« less

Limitations of bootstrap current models

DOE PAGES

Belli, Emily A.; Candy, Jefferey M.; Meneghini, Orso; ...

2014-03-27

We assess the accuracy and limitations of two analytic models of the tokamak bootstrap current: (1) the well-known Sauter model and (2) a recent modification of the Sauter model by Koh et al. For this study, we use simulations from the first-principles kinetic code NEO as the baseline to which the models are compared. Tests are performed using both theoretical parameter scans as well as core- to-edge scans of real DIII-D and NSTX plasma profiles. The effects of extreme aspect ratio, large impurity fraction, energetic particles, and high collisionality are studied. In particular, the error in neglecting cross-species collisional couplingmore » – an approximation inherent to both analytic models – is quantified. Moreover, the implications of the corrections from kinetic NEO simulations on MHD equilibrium reconstructions is studied via integrated modeling with kinetic EFIT.« less

Los Alamos RAGE Simulations of the HAIV Mission Concept

NASA Technical Reports Server (NTRS)

Weaver, Robert P.; Barbee, Brent W.; Wie, Bong; Zimmerman, Ben

2015-01-01

The mitigation of potentially hazardous objects (PHOs) can be accomplished by a variety of methods including kinetic impactors, gravity tractors and several nuclear explosion options. Depending on the available lead time prior to Earth impact, non- nuclear options can be very effective at altering a PHOs orbit. However if the warning time is short nuclear options are generally deemed most effective at mitigating the hazard. The NIAC mission concept for a nuclear mission has been presented at several meetings, including the last PDC (2013).We use the adaptive mesh hydrocode RAGE to perform detailed simulations of this Hypervelocity Asteroid Intercept Vehicle (HAIV) mission concept. We use the RAGE code to simulate the crater formation by the kinetic impactor as well as the explosion and energy coupling from the follower nuclear explosive device (NED) timed to detonate below the original surface to enhance the energy coupling. The RAGE code has been well validated for a wide variety of applications. A parametric study will be shown of the energy and momentum transfer to the target 100 m diameter object: 1) the HAIV mission as planned; 2) a surface explosion and 3) a subsurface (contained) explosion; both 2) and 3) use the same source energy as 1).Preliminary RAGE simulations show that the kinetic impactor will carve out a surface crater on the object and the subsequent NED explosion at the bottom of the crater transfers energy and momentum to the target effectively moving it off its Earth crossing orbit. Figure 1 shows the initial (simplified) RAGE 2D setup geometry for this study. Figure 2 shows the crater created by the kinetic impactor and Figure 3 shows the time sequence of the energy transfer to the target by the NED.

Comparisons of 'Identical' Simulations by the Eulerian Gyrokinetic Codes GS2 and GYRO

NASA Astrophysics Data System (ADS)

Bravenec, R. V.; Ross, D. W.; Candy, J.; Dorland, W.; McKee, G. R.

2003-10-01

A major goal of the fusion program is to be able to predict tokamak transport from first-principles theory. To this end, the Eulerian gyrokinetic code GS2 was developed years ago and continues to be improved [1]. Recently, the Eulerian code GYRO was developed [2]. These codes are not subject to the statistical noise inherent to particle-in-cell (PIC) codes, and have been very successful in treating electromagnetic fluctuations. GS2 is fully spectral in the radial coordinate while GYRO uses finite-differences and ``banded" spectral schemes. To gain confidence in nonlinear simulations of experiment with these codes, ``apples-to-apples" comparisons (identical profile inputs, flux-tube geometry, two species, etc.) are first performed. We report on a series of linear and nonlinear comparisons (with overall agreement) including kinetic electrons, collisions, and shaped flux surfaces. We also compare nonlinear simulations of a DIII-D discharge to measurements of not only the fluxes but also the turbulence parameters. [1] F. Jenko, et al., Phys. Plasmas 7, 1904 (2000) and refs. therein. [2] J. Candy, J. Comput. Phys. 186, 545 (2003).

Development of the US3D Code for Advanced Compressible and Reacting Flow Simulations

NASA Technical Reports Server (NTRS)

Candler, Graham V.; Johnson, Heath B.; Nompelis, Ioannis; Subbareddy, Pramod K.; Drayna, Travis W.; Gidzak, Vladimyr; Barnhardt, Michael D.

2015-01-01

Aerothermodynamics and hypersonic flows involve complex multi-disciplinary physics, including finite-rate gas-phase kinetics, finite-rate internal energy relaxation, gas-surface interactions with finite-rate oxidation and sublimation, transition to turbulence, large-scale unsteadiness, shock-boundary layer interactions, fluid-structure interactions, and thermal protection system ablation and thermal response. Many of the flows have a large range of length and time scales, requiring large computational grids, implicit time integration, and large solution run times. The University of Minnesota NASA US3D code was designed for the simulation of these complex, highly-coupled flows. It has many of the features of the well-established DPLR code, but uses unstructured grids and has many advanced numerical capabilities and physical models for multi-physics problems. The main capabilities of the code are described, the physical modeling approaches are discussed, the different types of numerical flux functions and time integration approaches are outlined, and the parallelization strategy is overviewed. Comparisons between US3D and the NASA DPLR code are presented, and several advanced simulations are presented to illustrate some of novel features of the code.

A quasilinear operator retaining magnetic drift effects in tokamak geometry

NASA Astrophysics Data System (ADS)

Catto, Peter J.; Lee, Jungpyo; Ram, Abhay K.

2017-12-01

The interaction of radio frequency waves with charged particles in a magnetized plasma is usually described by the quasilinear operator that was originally formulated by Kennel & Engelmann (Phys. Fluids, vol. 9, 1966, pp. 2377-2388). In their formulation the plasma is assumed to be homogenous and embedded in a uniform magnetic field. In tokamak plasmas the Kennel-Engelmann operator does not capture the magnetic drifts of the particles that are inherent to the non-uniform magnetic field. To overcome this deficiency a combined drift and gyrokinetic derivation is employed to derive the quasilinear operator for radio frequency heating and current drive in a tokamak with magnetic drifts retained. The derivation requires retaining the magnetic moment to higher order in both the unperturbed and perturbed kinetic equations. The formal prescription for determining the perturbed distribution function then follows a novel procedure in which two non-resonant terms must be evaluated explicitly. The systematic analysis leads to a diffusion equation that is compact and completely expressed in terms of the drift kinetic variables. The equation is not transit averaged, and satisfies the entropy principle, while retaining the full poloidal angle variation without resorting to Fourier decomposition. As the diffusion equation is in physical variables, it can be implemented in any computational code. In the Kennel-Engelmann formalism, the wave-particle resonant delta function is either for the Landau resonance or the Doppler shifted cyclotron resonance. In the combined gyro and drift kinetic approach, a term related to the magnetic drift modifies the resonance condition.

Preliminary model and validation of molten carbonate fuel cell kinetics under sulphur poisoning

NASA Astrophysics Data System (ADS)

Audasso, E.; Nam, S.; Arato, E.; Bosio, B.

2017-06-01

MCFC represents an effective technology to deal with CO2 capture and relative applications. If used for these purposes, due to the working conditions and the possible feeding, MCFC must cope with a different number of poisoning gases such as sulphur compounds. In literature, different works deal with the development of kinetic models to describe MCFC performance to help both industrial applications and laboratory simulations. However, in literature attempts to realize a proper model able to consider the effects of poisoning compounds are scarce. The first aim of the present work is to provide a semi-empirical kinetic formulation capable to take into account the effects that sulphur compounds (in particular SO2) have on the MCFC performance. The second aim is to provide a practical example of how to effectively include the poisoning effects in kinetic models to simulate fuel cells performances. To test the reliability of the proposed approach, the obtained formulation is implemented in the kinetic core of the SIMFC (SIMulation of Fuel Cells) code, an MCFC 3D model realized by the Process Engineering Research Team (PERT) of the University of Genova. Validation is performed through data collected at the Korea Institute of Science and Technology in Seoul.

Kinetic features revealed by top-hat electrostatic analysers: numerical simulations and instrument response results

NASA Astrophysics Data System (ADS)

De Marco, Rossana; Marcucci, Maria Federica; Brienza, Daniele; Bruno, Roberto; Consolini, Giuseppe; Perrone, Denise; Valentini, Franceso; Servidio, Sergio; Stabile, Sara; Pezzi, Oreste; Sorriso-Valvo, Luca; Lavraud, Benoit; De Keyser, Johan; Retinò, Alessandro; Fazakerley, Andrew; Wicks, Robert; Vaivads, Andris; Salatti, Mario; Veltri, Pierliugi

2017-04-01

Turbulence Heating ObserveR (THOR) is the first mission devoted to study energization, acceleration and heating of turbulent space plasmas, and designed to perform field and particle measurements at kinetic scales in different near-Earth regions and in the solar wind. Solar Orbiter (SolO), together with Solar Probe Plus, will provide the first comprehensive remote and in situ measurements which are critical to establish the fundamental physical links between the Sun's dynamic atmosphere and the turbulent solar wind. The fundamental process of turbulent dissipation is mediated by physical mechanism that occur at a variety of temporal and spatial scales, and most efficiently at the kinetics scales. Hybrid Vlasov-Maxwell simulations of solar-wind turbulence show that kinetic effects manifest as particle beams, production of temperature anisotropies and ring-like modulations, preferential heating of heavy ions. We use a numerical code able to reproduce the response of a typical electrostatic analyzer of top-hat type starting from velocity distribution functions (VDFs) generated by Hybrid Vlasov-Maxwell (HVM) numerical simulations. Here, we show how optimized particle measurements by top-hat analysers can capture the kinetic features injected by turbulence in the VDFs.

GUINEVERE experiment: Kinetic analysis of some reactivity measurement methods by deterministic and Monte Carlo codes

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

Bianchini, G.; Burgio, N.; Carta, M.

The GUINEVERE experiment (Generation of Uninterrupted Intense Neutrons at the lead Venus Reactor) is an experimental program in support of the ADS technology presently carried out at SCK-CEN in Mol (Belgium). In the experiment a modified lay-out of the original thermal VENUS critical facility is coupled to an accelerator, built by the French body CNRS in Grenoble, working in both continuous and pulsed mode and delivering 14 MeV neutrons by bombardment of deuterons on a tritium-target. The modified lay-out of the facility consists of a fast subcritical core made of 30% U-235 enriched metallic Uranium in a lead matrix. Severalmore » off-line and on-line reactivity measurement techniques will be investigated during the experimental campaign. This report is focused on the simulation by deterministic (ERANOS French code) and Monte Carlo (MCNPX US code) calculations of three reactivity measurement techniques, Slope ({alpha}-fitting), Area-ratio and Source-jerk, applied to a GUINEVERE subcritical configuration (namely SC1). The inferred reactivity, in dollar units, by the Area-ratio method shows an overall agreement between the two deterministic and Monte Carlo computational approaches, whereas the MCNPX Source-jerk results are affected by large uncertainties and allow only partial conclusions about the comparison. Finally, no particular spatial dependence of the results is observed in the case of the GUINEVERE SC1 subcritical configuration. (authors)« less

Modeling Hemispheric Detonation Experiments in 2-Dimensions

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

Howard, W M; Fried, L E; Vitello, P A

2006-06-22

Experiments have been performed with LX-17 (92.5% TATB and 7.5% Kel-F 800 binder) to study scaling of detonation waves using a dimensional scaling in a hemispherical divergent geometry. We model these experiments using an arbitrary Lagrange-Eulerian (ALE3D) hydrodynamics code, with reactive flow models based on the thermo-chemical code, Cheetah. The thermo-chemical code Cheetah provides a pressure-dependent kinetic rate law, along with an equation of state based on exponential-6 fluid potentials for individual detonation product species, calibrated to high pressures ({approx} few Mbars) and high temperatures (20000K). The parameters for these potentials are fit to a wide variety of experimental data,more » including shock, compression and sound speed data. For the un-reacted high explosive equation of state we use a modified Murnaghan form. We model the detonator (including the flyer plate) and initiation system in detail. The detonator is composed of LX-16, for which we use a program burn model. Steinberg-Guinan models5 are used for the metal components of the detonator. The booster and high explosive are LX-10 and LX-17, respectively. For both the LX-10 and LX-17, we use a pressure dependent rate law, coupled with a chemical equilibrium equation of state based on Cheetah. For LX-17, the kinetic model includes carbon clustering on the nanometer size scale.« less

Advanced Discontinuous Galerkin Algorithms and First Open-Field Line Turbulence Simulations

NASA Astrophysics Data System (ADS)

Hammett, G. W.; Hakim, A.; Shi, E. L.

2016-10-01

New versions of Discontinuous Galerkin (DG) algorithms have interesting features that may help with challenging problems of higher-dimensional kinetic problems. We are developing the gyrokinetic code Gkeyll based on DG. DG also has features that may help with the next generation of Exascale computers. Higher-order methods do more FLOPS to extract more information per byte, thus reducing memory and communications costs (which are a bottleneck at exascale). DG uses efficient Gaussian quadrature like finite elements, but keeps the calculation local for the kinetic solver, also reducing communication. Sparse grid methods might further reduce the cost significantly in higher dimensions. The inner product norm can be chosen to preserve energy conservation with non-polynomial basis functions (such as Maxwellian-weighted bases), which can be viewed as a Petrov-Galerkin method. This allows a full- F code to benefit from similar Gaussian quadrature as used in popular δf gyrokinetic codes. Consistent basis functions avoid high-frequency numerical modes from electromagnetic terms. We will show our first results of 3 x + 2 v simulations of open-field line/SOL turbulence in a simple helical geometry (like Helimak/TORPEX), with parameters from LAPD, TORPEX, and NSTX. Supported by the Max-Planck/Princeton Center for Plasma Physics, the SciDAC Center for the Study of Plasma Microturbulence, and DOE Contract DE-AC02-09CH11466.

CHEETAH: A fast thermochemical code for detonation

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

Fried, L.E.

1993-11-01

For more than 20 years, TIGER has been the benchmark thermochemical code in the energetic materials community. TIGER has been widely used because it gives good detonation parameters in a very short period of time. Despite its success, TIGER is beginning to show its age. The program`s chemical equilibrium solver frequently crashes, especially when dealing with many chemical species. It often fails to find the C-J point. Finally, there are many inconveniences for the user stemming from the programs roots in pre-modern FORTRAN. These inconveniences often lead to mistakes in preparing input files and thus erroneous results. We are producingmore » a modern version of TIGER, which combines the best features of the old program with new capabilities, better computational algorithms, and improved packaging. The new code, which will evolve out of TIGER in the next few years, will be called ``CHEETAH.`` Many of the capabilities that will be put into CHEETAH are inspired by the thermochemical code CHEQ. The new capabilities of CHEETAH are: calculate trace levels of chemical compounds for environmental analysis; kinetics capability: CHEETAH will predict chemical compositions as a function of time given individual chemical reaction rates. Initial application: carbon condensation; CHEETAH will incorporate partial reactions; CHEETAH will be based on computer-optimized JCZ3 and BKW parameters. These parameters will be fit to over 20 years of data collected at LLNL. We will run CHEETAH thousands of times to determine the best possible parameter sets; CHEETAH will fit C-J data to JWL`s,and also predict full-wall and half-wall cylinder velocities.« less

Review of the 9th NLTE code comparison workshop

DOE PAGES

Piron, Robin; Gilleron, Franck; Aglitskiy, Yefim; ...

2017-02-24

Here, we review the 9th NLTE code comparison workshop, which was held in the Jussieu campus, Paris, from November 30th to December 4th, 2015. This time, the workshop was mainly focused on a systematic investigation of iron NLTE steady-state kinetics and emissivity, over a broad range of temperature and density. Through these comparisons, topics such as modeling of the dielectronic processes, density effects or the effect of an external radiation field were addressed. The K-shell spectroscopy of iron plasmas was also addressed, notably through the interpretation of tokamak and laser experimental spectra.

Review of the 9th NLTE code comparison workshop

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

Piron, Robin; Gilleron, Franck; Aglitskiy, Yefim

Here, we review the 9th NLTE code comparison workshop, which was held in the Jussieu campus, Paris, from November 30th to December 4th, 2015. This time, the workshop was mainly focused on a systematic investigation of iron NLTE steady-state kinetics and emissivity, over a broad range of temperature and density. Through these comparisons, topics such as modeling of the dielectronic processes, density effects or the effect of an external radiation field were addressed. The K-shell spectroscopy of iron plasmas was also addressed, notably through the interpretation of tokamak and laser experimental spectra.

Review of the 9th NLTE code comparison workshop

NASA Astrophysics Data System (ADS)

Piron, R.; Gilleron, F.; Aglitskiy, Y.; Chung, H.-K.; Fontes, C. J.; Hansen, S. B.; Marchuk, O.; Scott, H. A.; Stambulchik, E.; Ralchenko, Yu.

2017-06-01

We review the 9th NLTE code comparison workshop, which was held in the Jussieu campus, Paris, from November 30th to December 4th, 2015. This time, the workshop was mainly focused on a systematic investigation of iron NLTE steady-state kinetics and emissivity, over a broad range of temperature and density. Through these comparisons, topics such as modeling of the dielectronic processes, density effects or the effect of an external radiation field were addressed. The K-shell spectroscopy of iron plasmas was also addressed, notably through the interpretation of tokamak and laser experimental spectra.

Physico-Geometrical Kinetics of Solid-State Reactions in an Undergraduate Thermal Analysis Laboratory

ERIC Educational Resources Information Center

Koga, Nobuyoshi; Goshi, Yuri; Yoshikawa, Masahiro; Tatsuoka, Tomoyuki

2014-01-01

An undergraduate kinetic experiment of the thermal decomposition of solids by microscopic observation and thermal analysis was developed by investigating a suitable reaction, applicable techniques of thermal analysis and microscopic observation, and a reliable kinetic calculation method. The thermal decomposition of sodium hydrogen carbonate is…

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.

Evaluation of Water Injection Effect on NO(x) Formation for a Staged Gas Turbine Combustor

NASA Technical Reports Server (NTRS)

Fan, L.; Yang, S. L.; Kundu, K. P.

1996-01-01

NO(x) emission control by water injection on a staged turbine combustor (STC) was modeled using the KIVA-2 code with modification. Water is injected into the rich-burn combustion zone of the combustor by a single nozzle. Parametric study for different water injection patterns was performed. Results show NO(x) emission will decrease after water being injected. Water nozzle location also has significant effect for NO formation and fuel ignition. The chemical kinetic model is also sensitive to the excess water. Through this study, a better understanding of the physics and chemical kinetics is obtained, this will enhance the STC design process.

Low-Frequency Microinstabilities in Rotating Tokamak Plasmas.

NASA Astrophysics Data System (ADS)

Artun, Mehmet

1994-01-01

Low-frequency drift-type microinstabilities have often been suggested as the leading candidates to account for the anomalously large transport; observed in tokamak plasmas. The effects of sheared equilibrium flows on this important class of instabilities is systematically investigated in the present thesis. In particular, the analysis is carried out in two parts. In order to gain some insight into the key elements of this problem, the first part deals with the stability properties of the kinetic ion temperature gradient mode under the influence of parallel and perpendicular shear flows in a simplified sheared magnetic slab geometry. The eigenmode analysis is performed using a shooting code for long-wavelength modes (k_|rho _{i} << 1), and an integral eigenmode code for short-wavelength modes (k_ |rho_{i} ~ 1). Numerical results are cross-checked with analytical estimates in the fluid regime. While the differential analysis is mostly limited to ground state modes of the system--due to the requirement that the average perpendicular wavenumber be small--the integral eigenmode code has been used to calculate higher radial eigenmodes with confidence. New features observed through the introduction of shear flows are discussed. In the second part we present the shear flow generalization of the nonlinear electromagnetic gyrokinetic equation for realistic toroidal geometry. In accordance with the most natural choice for such studies, the coordinate frame is chosen to be shifted in velocity space and unchanged in configuration space. The natural equilibrium constraints of the toroidal problem limits the choice of the flow profile to that in which the angular velocity is a function of the flux surface. The general form of the gyrokinetic equation obtained is then used to derive the two-dimensional linear electrostatic eigenmode equation in circular toroidal geometry including trapped particle effects. In addition to magnetic trapping, electrostatic and centrifugal trapping are also found to play an important role here. A modified version of a finite element code is utilized to analyze shear flow effects on the trapped ion mode (TIM) in the long wavelength limit. Numerical results for fully coupled as well as single poloidal harmonic cases are presented. Implications of the results obtained in the present investigation are discussed and suggestions are given for future studies.

MHD Simulation of Magnetic Nozzle Plasma with the NIMROD Code: Applications to the VASIMR Advanced Space Propulsion Concept

NASA Astrophysics Data System (ADS)

Tarditi, Alfonso G.; Shebalin, John V.

2002-11-01

A simulation study with the NIMROD code [1] is being carried on to investigate the efficiency of the thrust generation process and the properties of the plasma detachment in a magnetic nozzle. In the simulation, hot plasma is injected in the magnetic nozzle, modeled as a 2D, axi-symmetric domain. NIMROD has two-fluid, 3D capabilities but the present runs are being conducted within the MHD, 2D approximation. As the plasma travels through the magnetic field, part of its thermal energy is converted into longitudinal kinetic energy, along the axis of the nozzle. The plasma eventually detaches from the magnetic field at a certain distance from the nozzle throat where the kinetic energy becomes larger than the magnetic energy. Preliminary NIMROD 2D runs have been benchmarked with a particle trajectory code showing satisfactory results [2]. Further testing is here reported with the emphasis on the analysis of the diffusion rate across the field lines and of the overall nozzle efficiency. These simulation runs are specifically designed for obtaining comparisons with laboratory measurements of the VASIMR experiment, by looking at the evolution of the radial plasma density and temperature profiles in the nozzle. VASIMR (Variable Specific Impulse Magnetoplasma Rocket, [3]) is an advanced space propulsion concept currently under experimental development at the Advanced Space Propulsion Laboratory, NASA Johnson Space Center. A plasma (typically ionized Hydrogen or Helium) is generated by a RF (Helicon) discharge and heated by an Ion Cyclotron Resonance Heating antenna. The heated plasma is then guided into a magnetic nozzle to convert the thermal plasma energy into effective thrust. The VASIMR system has no electrodes and a solenoidal magnetic field produced by an asymmetric mirror configuration ensures magnetic insulation of the plasma from the material surfaces. By powering the plasma source and the heating antenna at different levels it is possible to vary smoothly of the thrust-to-specific impulse ratio while maintaining maximum power utilization. [1] http://www.nimrodteam.org [2] A. V. Ilin et al., Proc. 40th AIAA Aerospace Sciences Meeting, Reno, NV, Jan. 2002 [3] F. R. Chang-Diaz, Scientific American, p. 90, Nov. 2000

Inactivation kinetics of a four-strain composite of Salmonella Enteritidis and Oranienberg in commercially-acquired liquid egg yolk

USDA-ARS?s Scientific Manuscript database

Introduction: Current liquid egg pasteurization requirements are based on command and control prescribed time/temperature combinations for specified egg products. Requirements are found in the Code of Federal Regulations, Title 9, Ch. III, Sec. 590.570. These standards were based on data for the ...

Principles of protein folding--a perspective from simple exact models.

PubMed Central

Dill, K. A.; Bromberg, S.; Yue, K.; Fiebig, K. M.; Yee, D. P.; Thomas, P. D.; Chan, H. S.

1995-01-01

General principles of protein structure, stability, and folding kinetics have recently been explored in computer simulations of simple exact lattice models. These models represent protein chains at a rudimentary level, but they involve few parameters, approximations, or implicit biases, and they allow complete explorations of conformational and sequence spaces. Such simulations have resulted in testable predictions that are sometimes unanticipated: The folding code is mainly binary and delocalized throughout the amino acid sequence. The secondary and tertiary structures of a protein are specified mainly by the sequence of polar and nonpolar monomers. More specific interactions may refine the structure, rather than dominate the folding code. Simple exact models can account for the properties that characterize protein folding: two-state cooperativity, secondary and tertiary structures, and multistage folding kinetics--fast hydrophobic collapse followed by slower annealing. These studies suggest the possibility of creating "foldable" chain molecules other than proteins. The encoding of a unique compact chain conformation may not require amino acids; it may require only the ability to synthesize specific monomer sequences in which at least one monomer type is solvent-averse. PMID:7613459

Uncertainty Propagation in OMFIT

NASA Astrophysics Data System (ADS)

Smith, Sterling; Meneghini, Orso; Sung, Choongki

2017-10-01

A rigorous comparison of power balance fluxes and turbulent model fluxes requires the propagation of uncertainties in the kinetic profiles and their derivatives. Making extensive use of the python uncertainties package, the OMFIT framework has been used to propagate covariant uncertainties to provide an uncertainty in the power balance calculation from the ONETWO code, as well as through the turbulent fluxes calculated by the TGLF code. The covariant uncertainties arise from fitting 1D (constant on flux surface) density and temperature profiles and associated random errors with parameterized functions such as a modified tanh. The power balance and model fluxes can then be compared with quantification of the uncertainties. No effort is made at propagating systematic errors. A case study will be shown for the effects of resonant magnetic perturbations on the kinetic profiles and fluxes at the top of the pedestal. A separate attempt at modeling the random errors with Monte Carlo sampling will be compared to the method of propagating the fitting function parameter covariant uncertainties. Work supported by US DOE under DE-FC02-04ER54698, DE-FG2-95ER-54309, DE-SC 0012656.

Effects of residual kinetic energy on yield degradation and ion temperature asymmetries in inertial confinement fusion implosions

NASA Astrophysics Data System (ADS)

Woo, K. M.; Betti, R.; Shvarts, D.; Bose, A.; Patel, D.; Yan, R.; Chang, P.-Y.; Mannion, O. M.; Epstein, R.; Delettrez, J. A.; Charissis, M.; Anderson, K. S.; Radha, P. B.; Shvydky, A.; Igumenshchev, I. V.; Gopalaswamy, V.; Christopherson, A. R.; Sanz, J.; Aluie, H.

2018-05-01

The study of Rayleigh-Taylor instability in the deceleration phase of inertial confinement fusion implosions is carried out using the three-dimensional (3-D) radiation-hydrodynamic Eulerian parallel code DEC3D. We show that the yield-over-clean is a strong function of the residual kinetic energy (RKE) for low modes. Our analytical models indicate that the behavior of larger hot-spot volumes observed in low modes and the consequential pressure degradation can be explained in terms of increasing the RKE. These results are derived using a simple adiabatic implosion model of the deceleration phase as well as through an extensive set of 3-D single-mode simulations using the code DEC3D. The effect of the bulk velocity broadening on ion temperature asymmetries is analyzed for different mode numbers ℓ=1 -12. The jet observed in low mode ℓ=1 is shown to cause the largest ion temperature variation in the mode spectrum. The vortices of high modes within the cold bubbles are shown to cause lower ion temperature variations than low modes.

The fusion code XGC: Enabling kinetic study of multi-scale edge turbulent transport in ITER [Book Chapter

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

D'Azevedo, Eduardo; Abbott, Stephen; Koskela, Tuomas

The XGC fusion gyrokinetic code combines state-of-the-art, portable computational and algorithmic technologies to enable complicated multiscale simulations of turbulence and transport dynamics in ITER edge plasma on the largest US open-science computer, the CRAY XK7 Titan, at its maximal heterogeneous capability, which have not been possible before due to a factor of over 10 shortage in the time-to-solution for less than 5 days of wall-clock time for one physics case. Frontier techniques such as nested OpenMP parallelism, adaptive parallel I/O, staging I/O and data reduction using dynamic and asynchronous applications interactions, dynamic repartitioning for balancing computational work in pushing particlesmore » and in grid related work, scalable and accurate discretization algorithms for non-linear Coulomb collisions, and communication-avoiding subcycling technology for pushing particles on both CPUs and GPUs are also utilized to dramatically improve the scalability and time-to-solution, hence enabling the difficult kinetic ITER edge simulation on a present-day leadership class computer.« less

A New System to Monitor Data Analyses and Results of Physics Data Validation Between Pulses at DIII-D

NASA Astrophysics Data System (ADS)

Flanagan, S.; Schachter, J. M.; Schissel, D. P.

2001-10-01

A Data Analysis Monitoring (DAM) system has been developed to monitor between pulse physics analysis at the DIII-D National Fusion Facility. The system allows for rapid detection of discrepancies in diagnostic measurements or the results from physics analysis codes. This enables problems to be detected and possibly fixed between pulses as opposed to after the experimental run has concluded thus increasing the efficiency of experimental time. An example of a consistency check is comparing the stored energy from integrating the measured kinetic profiles to that calculated from magnetic measurements by EFIT. This new system also tracks the progress of MDSplus dispatching of software for data analysis and the loading of analyzed data into MDSplus. DAM uses a Java Servlet to receive messages, Clips to implement expert system logic, and displays its results to multiple web clients via HTML. If an error is detected by DAM, users can view more detailed information so that steps can be taken to eliminate the error for the next pulse. A demonstration of this system including a simulated DIII-D pulse cycle will be presented.

ELSEPA—Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules

NASA Astrophysics Data System (ADS)

Salvat, Francesc; Jablonski, Aleksander; Powell, Cedric J.

2005-01-01

The FORTRAN 77 code system ELSEPA for the calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules is presented. These codes perform relativistic (Dirac) partial-wave calculations for scattering by a local central interaction potential V(r). For atoms and ions, the static-field approximation is adopted, with the potential set equal to the electrostatic interaction energy between the projectile and the target, plus an approximate local exchange interaction when the projectile is an electron. For projectiles with kinetic energies up to 10 keV, the potential may optionally include a semiempirical correlation-polarization potential to describe the effect of the target charge polarizability. Also, for projectiles with energies less than 1 MeV, an imaginary absorptive potential can be introduced to account for the depletion of the projectile wave function caused by open inelastic channels. Molecular cross sections are calculated by means of a single-scattering independent-atom approximation in which the electron density of a bound atom is approximated by that of the free neutral atom. Elastic scattering by individual atoms in solids is described by means of a muffin-tin model potential. Partial-wave calculations are feasible on modest personal computers for energies up to about 5 MeV. The ELSEPA code also implements approximate factorization methods that allow the fast calculation of elastic cross sections for much higher energies. The interaction model adopted in the calculations is defined by the user by combining the different options offered by the code. The nuclear charge distribution can be selected among four analytical models (point nucleus, uniformly charged sphere, Fermi's distribution and Helm's uniform-uniform distribution). The atomic electron density is handled in numerical form. The distribution package includes data files with electronic densities of neutral atoms of the elements hydrogen to lawrencium ( Z=1-103) obtained from multiconfiguration Dirac-Fock self-consistent calculations. For comparison purposes, three simple analytical approximations to the electron density of neutral atoms (corresponding to the Thomas-Fermi, the Thomas-Fermi-Dirac and the Dirac-Hartree-Fock-Slater models) are also included. For calculations of elastic scattering by ions, the electron density should be provided by the user. The exchange potential for electron scattering can be selected among three different analytical approximations (Thomas-Fermi, Furness-McCarthy, Riley-Truhlar). The offered options for the correlation-polarization potential are based on the empirical Buckingham potential. The imaginary absorption potential is calculated from the local-density approximation proposed by Salvat [Phys. Rev. A 68 (2003) 012708]. Program summaryTitle of program:ELSEPA Catalogue identifier: ADUS Program summary URL:http://cpc.cs.qub.ac.uk/cpc/summaries/ADUS Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland License provisions: none Computer for which the program is designed and others in which it is operable: Any computer with a FORTRAN 77 compiler Operating systems under which the program has been tested: Windows XP, Windows 2000, Debian GNU/Linux 3.0r0 (sarge) Compilers:Compaq Visual Fortran v6.5 (Windows); GNU FORTRAN, g77 (Windows and Linux) Programming language used: FORTRAN 77 No. of bits in a word: 32 Memory required to execute with typical data: 0.6 Mb No. of lines in distributed program, including test data, etc.:135 489 No. of bytes in distributed program, including test data, etc.: 1 280 006 Distribution format: tar.gz Keywords: Dirac partial-wave analysis, electron elastic scattering, positron elastic scattering, differential cross sections, momentum transfer cross sections, transport cross sections, scattering amplitudes, spin polarization, scattering by complex potentials, high-energy atomic screening functions Nature of the physical problem: The code calculates differential cross sections, total cross sections and transport cross sections for single elastic scattering of electrons and positrons by neutral atoms, positive ions and randomly oriented molecules. For projectiles with kinetic energies less than about 5 MeV, the programs can also compute scattering amplitudes and spin polarization functions. Method of solution: The effective interaction between the projectile and a target atom is represented by a local central potential that can optionally include an imaginary (absorptive) part to account approximately for the coupling with inelastic channels. For projectiles with kinetic energy less that about 5 MeV, the code performs a conventional relativistic Dirac partial-wave analysis. For higher kinetic energies, where the convergence of the partial-wave series is too slow, approximate factorization methods are used. Restrictions on the complexity of the program: The calculations are based on the static-field approximation. The optional correlation-polarization and inelastic absorption corrections are obtained from approximate, semiempirical models. Calculations for molecules are based on a single-scattering independent-atom approximation. To ensure accuracy of the results for scattering by ions, the electron density of the ion must be supplied by the user. Typical running time: on a 2.8 GHz Pentium 4, the calculation of elastic scattering by atoms and ions takes between a few seconds and about two minutes, depending on the atomic number of the target, the adopted potential model and the kinetic energy of the projectile. Unusual features of the program: The program calculates elastic cross sections for electrons and positrons with kinetic energies in a wide range, from a few tens of eV up to about 1 GeV. Calculations can be performed for neutral atoms of all elements, from hydrogen to lawrencium ( Z=1-103), ions and simple molecules. Commercial products are identified to specify the calculational procedures. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology, the University of Barcelona or the Polish Academy of Sciences, nor does it imply that the products are necessarily the best available for the purpose.

Database-Centric Method for Automated High-Throughput Deconvolution and Analysis of Kinetic Antibody Screening Data.

PubMed

Nobrega, R Paul; Brown, Michael; Williams, Cody; Sumner, Chris; Estep, Patricia; Caffry, Isabelle; Yu, Yao; Lynaugh, Heather; Burnina, Irina; Lilov, Asparouh; Desroches, Jordan; Bukowski, John; Sun, Tingwan; Belk, Jonathan P; Johnson, Kirt; Xu, Yingda

2017-10-01

The state-of-the-art industrial drug discovery approach is the empirical interrogation of a library of drug candidates against a target molecule. The advantage of high-throughput kinetic measurements over equilibrium assessments is the ability to measure each of the kinetic components of binding affinity. Although high-throughput capabilities have improved with advances in instrument hardware, three bottlenecks in data processing remain: (1) intrinsic molecular properties that lead to poor biophysical quality in vitro are not accounted for in commercially available analysis models, (2) processing data through a user interface is time-consuming and not amenable to parallelized data collection, and (3) a commercial solution that includes historical kinetic data in the analysis of kinetic competition data does not exist. Herein, we describe a generally applicable method for the automated analysis, storage, and retrieval of kinetic binding data. This analysis can deconvolve poor quality data on-the-fly and store and organize historical data in a queryable format for use in future analyses. Such database-centric strategies afford greater insight into the molecular mechanisms of kinetic competition, allowing for the rapid identification of allosteric effectors and the presentation of kinetic competition data in absolute terms of percent bound to antigen on the biosensor.

Temporal parallelization of edge plasma simulations using the parareal algorithm and the SOLPS code

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

Samaddar, Debasmita; Coster, D. P.; Bonnin, X.

We show that numerical modelling of edge plasma physics may be successfully parallelized in time. The parareal algorithm has been employed for this purpose and the SOLPS code package coupling the B2.5 finite-volume fluid plasma solver with the kinetic Monte-Carlo neutral code Eirene has been used as a test bed. The complex dynamics of the plasma and neutrals in the scrape-off layer (SOL) region makes this a unique application. It is demonstrated that a significant computational gain (more than an order of magnitude) may be obtained with this technique. The use of the IPS framework for event-based parareal implementation optimizesmore » resource utilization and has been shown to significantly contribute to the computational gain.« less

Temporal parallelization of edge plasma simulations using the parareal algorithm and the SOLPS code

DOE PAGES

Samaddar, Debasmita; Coster, D. P.; Bonnin, X.; ...

2017-07-31

We show that numerical modelling of edge plasma physics may be successfully parallelized in time. The parareal algorithm has been employed for this purpose and the SOLPS code package coupling the B2.5 finite-volume fluid plasma solver with the kinetic Monte-Carlo neutral code Eirene has been used as a test bed. The complex dynamics of the plasma and neutrals in the scrape-off layer (SOL) region makes this a unique application. It is demonstrated that a significant computational gain (more than an order of magnitude) may be obtained with this technique. The use of the IPS framework for event-based parareal implementation optimizesmore » resource utilization and has been shown to significantly contribute to the computational gain.« less

Melting, vaporization, and energy partitioning for impacts on asteroidal and planetary objects

NASA Technical Reports Server (NTRS)

Smither, Catherine L.; Ahrens, Thomas J.

1992-01-01

A three-dimensional smoothed particle hydrodynamics code was used to model normal and oblique impacts of silicate projectiles on asteroidal and planetary bodies. The energy of the system, initially in the kinetic energy of the impactor, is partitioned after impact into internal and kinetic energy of the impactor and the target body. These simulations show that, unlike the case of impacts onto a half-space, a significant amount of energy remains in the kinetic energy of the impacting body, as parts of it travel past the main planet and escape the system. This effect is greater for more oblique impacts, and for impacts onto the small planets. Melting and vaporization of both bodies were also examined. The amount of the target body melted was much greater in the case of smaller targets than for an impact of a similar scale on a larger body.

Displacement cascades and defect annealing in tungsten, Part II: Object kinetic Monte Carlo Simulation of Tungsten Cascade Aging

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

Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.

2015-07-01

The results of object kinetic Monte Carlo (OKMC) simulations of the annealing of primary cascade damage in bulk tungsten using a comprehensive database of cascades obtained from molecular dynamics (Setyawan et al.) are described as a function of primary knock-on atom (PKA) energy at temperatures of 300, 1025 and 2050 K. An increase in SIA clustering coupled with a decrease in vacancy clustering with increasing temperature, in addition to the disparate mobilities of SIAs versus vacancies, causes an interesting effect of temperature on cascade annealing. The annealing efficiency (the ratio of the number of defects after and before annealing) exhibitsmore » an inverse U-shape curve as a function of temperature. The capabilities of the newly developed OKMC code KSOME (kinetic simulations of microstructure evolution) used to carry out these simulations are described.« less

Kinetic equilibrium reconstruction for the NBI- and ICRH-heated H-mode plasma on EAST tokamak

NASA Astrophysics Data System (ADS)

Zhen, ZHENG; Nong, XIANG; Jiale, CHEN; Siye, DING; Hongfei, DU; Guoqiang, LI; Yifeng, WANG; Haiqing, LIU; Yingying, LI; Bo, LYU; Qing, ZANG

2018-04-01

The equilibrium reconstruction is important to study the tokamak plasma physical processes. To analyze the contribution of fast ions to the equilibrium, the kinetic equilibria at two time-slices in a typical H-mode discharge with different auxiliary heatings are reconstructed by using magnetic diagnostics, kinetic diagnostics and TRANSP code. It is found that the fast-ion pressure might be up to one-third of the plasma pressure and the contribution is mainly in the core plasma due to the neutral beam injection power is primarily deposited in the core region. The fast-ion current contributes mainly in the core region while contributes little to the pedestal current. A steep pressure gradient in the pedestal is observed which gives rise to a strong edge current. It is proved that the fast ion effects cannot be ignored and should be considered in the future study of EAST.

Modeling dynamic beta-gamma polymorphic transition in Tin

NASA Astrophysics Data System (ADS)

Chauvin, Camille; Montheillet, Frank; Petit, Jacques; CEA Gramat Collaboration; EMSE Collaboration

2015-06-01

Solid-solid phase transitions in metals have been studied by shock waves techniques for many decades. Recent experiments have investigated the transition during isentropic compression experiments and shock-wave compression and have highlighted the strong influence of the loading rate on the transition. Complementary data obtained with velocity and temperature measurements around the polymorphic transition beta-gamma of Tin on gas gun experiments have displayed the importance of the kinetics of the transition. But, even though this phenomenon is known, modeling the kinetic remains complex and based on empirical formulations. A multiphase EOS is available in our 1D Lagrangian code Unidim. We propose to present the influence of various kinetic laws (either empirical or involving nucleation and growth mechanisms) and their parameters (Gibbs free energy, temperature, pressure) on the transformation rate. We compare experimental and calculated velocities and temperature profiles and we underline the effects of the empirical parameters of these models.

Gyrokinetic particle simulations of the effects of compressional magnetic perturbations on drift-Alfvenic instabilities in tokamaks

DOE PAGES

Dong, Ge; Bao, Jian; Bhattacharjee, Amitava; ...

2017-08-10

The compressional component of magnetic perturbation δB- || to can play an important role in drift-Alfvenic instabilities in tokamaks, especially as the plasma β increases (β is the ratio of kinetic pressure to magnetic pressure). In this work, we have formulated a gyrokinetic particle simulation model incorporating δB- ||, and verified the model in kinetic Alfven wave simulations using the Gyrokinetic Toroidal Code in slab geometry. Simulations of drift-Alfvenic instabilities in tokamak geometry shows that the kinetic ballooning mode (KBM) growth rate decreases more than 20% when δB- || is neglected for β e = 0.02, and that δB- ||more » to has stabilizing effects on the ion temperature gradient instability, but negligible effects on the collisionless trapped electron mode. Lastly, the KBM growth rate decreases about 15% when equilibrium current is neglected.« less

Global Particle-in-Cell Simulations of Mercury's Magnetosphere

NASA Astrophysics Data System (ADS)

Schriver, D.; Travnicek, P. M.; Lapenta, G.; Amaya, J.; Gonzalez, D.; Richard, R. L.; Berchem, J.; Hellinger, P.

2017-12-01

Spacecraft observations of Mercury's magnetosphere have shown that kinetic ion and electron particle effects play a major role in the transport, acceleration, and loss of plasma within the magnetospheric system. Kinetic processes include reconnection, the breakdown of particle adiabaticity and wave-particle interactions. Because of the vast range in spatial scales involved in magnetospheric dynamics, from local electron Debye length scales ( meters) to solar wind/planetary magnetic scale lengths (tens to hundreds of planetary radii), fully self-consistent kinetic simulations of a global planetary magnetosphere remain challenging. Most global simulations of Earth's and other planet's magnetosphere are carried out using MHD, enhanced MHD (e.g., Hall MHD), hybrid, or a combination of MHD and particle in cell (PIC) simulations. Here, 3D kinetic self-consistent hybrid (ion particle, electron fluid) and full PIC (ion and electron particle) simulations of the solar wind interaction with Mercury's magnetosphere are carried out. Using the implicit PIC and hybrid simulations, Mercury's relatively small, but highly kinetic magnetosphere will be examined to determine how the self-consistent inclusion of electrons affects magnetic reconnection, particle transport and acceleration of plasma at Mercury. Also the spatial and energy profiles of precipitating magnetospheric ions and electrons onto Mercury's surface, which can strongly affect the regolith in terms of space weathering and particle outflow, will be examined with the PIC and hybrid codes. MESSENGER spacecraft observations are used both to initiate and validate the global kinetic simulations to achieve a deeper understanding of the role kinetic physics play in magnetospheric dynamics.

Cell survival fraction estimation based on the probability densities of domain and cell nucleus specific energies using improved microdosimetric kinetic models.

PubMed

Sato, Tatsuhiko; Furusawa, Yoshiya

2012-10-01

Estimation of the survival fractions of cells irradiated with various particles over a wide linear energy transfer (LET) range is of great importance in the treatment planning of charged-particle therapy. Two computational models were developed for estimating survival fractions based on the concept of the microdosimetric kinetic model. They were designated as the double-stochastic microdosimetric kinetic and stochastic microdosimetric kinetic models. The former model takes into account the stochastic natures of both domain and cell nucleus specific energies, whereas the latter model represents the stochastic nature of domain specific energy by its approximated mean value and variance to reduce the computational time. The probability densities of the domain and cell nucleus specific energies are the fundamental quantities for expressing survival fractions in these models. These densities are calculated using the microdosimetric and LET-estimator functions implemented in the Particle and Heavy Ion Transport code System (PHITS) in combination with the convolution or database method. Both the double-stochastic microdosimetric kinetic and stochastic microdosimetric kinetic models can reproduce the measured survival fractions for high-LET and high-dose irradiations, whereas a previously proposed microdosimetric kinetic model predicts lower values for these fractions, mainly due to intrinsic ignorance of the stochastic nature of cell nucleus specific energies in the calculation. The models we developed should contribute to a better understanding of the mechanism of cell inactivation, as well as improve the accuracy of treatment planning of charged-particle therapy.

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}.

Investigation of the plasma shaping effects on the H-mode pedestal structure using coupled kinetic neoclassical/MHD stability simulations

NASA Astrophysics Data System (ADS)

Pankin, A. Y.; Rafiq, T.; Kritz, A. H.; Park, G. Y.; Snyder, P. B.; Chang, C. S.

2017-06-01

The effects of plasma shaping on the H-mode pedestal structure are investigated. High fidelity kinetic simulations of the neoclassical pedestal dynamics are combined with the magnetohydrodynamic (MHD) stability conditions for triggering edge localized mode (ELM) instabilities that limit the pedestal width and height in H-mode plasmas. The neoclassical kinetic XGC0 code [Chang et al., Phys. Plasmas 11, 2649 (2004)] is used in carrying out a scan over plasma elongation and triangularity. As plasma profiles evolve, the MHD stability limits of these profiles are analyzed with the ideal MHD ELITE code [Snyder et al., Phys. Plasmas 9, 2037 (2002)]. Simulations with the XGC0 code, which includes coupled ion-electron dynamics, yield predictions for both ion and electron pedestal profiles. The differences in the predicted H-mode pedestal width and height for the DIII-D discharges with different elongation and triangularities are discussed. For the discharges with higher elongation, it is found that the gradients of the plasma profiles in the H-mode pedestal reach semi-steady states. In these simulations, the pedestal slowly continues to evolve to higher pedestal pressures and bootstrap currents until the peeling-ballooning stability conditions are satisfied. The discharges with lower elongation do not reach the semi-steady state, and ELM crashes are triggered at earlier times. The plasma elongation is found to have a stronger stabilizing effect than the plasma triangularity. For the discharges with lower elongation and lower triangularity, the ELM frequency is large, and the H-mode pedestal evolves rapidly. It is found that the temperature of neutrals in the scrape-off-layer (SOL) region can affect the dynamics of the H-mode pedestal buildup. However, the final pedestal profiles are nearly independent of the neutral temperature. The elongation and triangularity affect the pedestal widths of plasma density and electron temperature profiles differently. This provides a new mechanism of controlling the pedestal bootstrap current and the pedestal stability.

High fidelity kinetic modeling of magnetic reconnection in laboratory plasma

NASA Astrophysics Data System (ADS)

Stanier, A.; Daughton, W. S.

2017-12-01

Over the past decade, a great deal of progress has been made towards understanding the physics of magnetic reconnection in weakly collisional regimes of relevance to both fusion devices, and to space and astrophysical plasmas. However, there remain some outstanding unsolved problems in reconnection physics, such as the generation and influence of plasmoids (flux ropes) within reconnection layers, the development of magnetic turbulence, the role of current driven and streaming instabilities, and the influence of electron pressure anisotropy on the layer structure. Due to the importance of these questions, new laboratory reconnection experiments are being built to allow controlled and reproducible study of such questions with the simultaneous acquisition of high time resolution measurements at a large number of spatial points. These experiments include the FLARE facility at Princeton University and the T-REX experiment at the University of Wisconsin. To guide and interpret these new experiments, and to extrapolate the results to space applications, new investments in kinetic modeling tools are required. We have recently developed a cylindrical version of the VPIC Particle-In-Cell code with the capability to perform first-principles kinetic simulations that approach experimental device size with more realistic geometry and drive coils. This cylindrical version inherits much of the optimization work that has been done recently for the next generation many-cores architectures with wider vector registers, and achieves comparable conservation properties as the Cartesian code. Namely it features exact discrete charge conservation, and a so-called "energy-conserving" scheme where the energy is conserved in the limit of continuous time, i.e. without contribution from spatial discretization (Lewis, 1970). We will present initial results of modeling magnetic reconnection in the experiments mentioned above. Since the VPIC code is open source (https://github.com/losalamos/vpic), this new cylindrical version will also be freely available to the community.

Simulation of variable-density flow and transport of reactive and nonreactive solutes during a tracer test at Cape Cod, Massachusetts

USGS Publications Warehouse

Zhang, Hubao; Schwartz, Frank W.; Wood, Warren W.; Garabedian, S.P.; LeBlanc, D.R.

1998-01-01

A multispecies numerical code was developed to simulate flow and mass transport with kinetic adsorption in variable-density flow systems. The two-dimensional code simulated the transport of bromide (Br−), a nonreactive tracer, and lithium (Li+), a reactive tracer, in a large-scale tracer test performed in a sand-and-gravel aquifer at Cape Cod, Massachusetts. A two-fraction kinetic adsorption model was implemented to simulate the interaction of Li+ with the aquifer solids. Initial estimates for some of the transport parameters were obtained from a nonlinear least squares curve-fitting procedure, where the breakthrough curves from column experiments were matched with one-dimensional theoretical models. The numerical code successfully simulated the basic characteristics of the two plumes in the tracer test. At early times the centers of mass of Br− and Li+ sank because the two plumes were closely coupled to the density-driven velocity field. At later times the rate of downward movement in the Br− plume due to gravity slowed significantly because of dilution by dispersion. The downward movement of the Li+ plume was negligible because the two plumes moved in locally different velocity regimes, where Li+ transport was retarded relative to Br−. The maximum extent of downward transport of the Li+ plume was less than that of the Br− plume. This study also found that at early times the downward movement of a plume created by a three-dimensional source could be much more extensive than the case with a two-dimensional source having the same cross-sectional area. The observed shape of the Br− plume at Cape Cod was simulated by adding two layers with different hydraulic conductivities at shallow depth across the region. The large dispersion and asymmetrical shape of the Li+ plume were simulated by including kinetic adsorption-desorption reactions.

Investigation of the plasma shaping effects on the H-mode pedestal structure using coupled kinetic neoclassical/MHD stability simulations

DOE PAGES

Pankin, A. Y.; Rafiq, T.; Kritz, A. H.; ...

2017-06-08

The effects of plasma shaping on the H-mode pedestal structure are investigated. High fidelity kinetic simulations of the neoclassical pedestal dynamics are combined with the magnetohydrodynamic (MHD) stability conditions for triggering edge localized mode (ELM) instabilities that limit the pedestal width and height in H-mode plasmas. We use the neoclassical kinetic XGC0 code [Chang et al., Phys. Plasmas 11, 2649 (2004)] to carry out a scan over plasma elongation and triangularity. As plasma profiles evolve, the MHD stability limits of these profiles are analyzed with the ideal MHD ELITE code [Snyder et al., Phys. Plasmas 9, 2037 (2002)]. In simulationsmore » with the XGC0 code, which includes coupled ion-electron dynamics, yield predictions for both ion and electron pedestal profiles. The differences in the predicted H-mode pedestal width and height for the DIII-D discharges with different elongation and triangularities are discussed. For the discharges with higher elongation, it is found that the gradients of the plasma profiles in the H-mode pedestal reach semi-steady states. In these simulations, the pedestal slowly continues to evolve to higher pedestal pressures and bootstrap currents until the peeling-ballooning stability conditions are satisfied. The discharges with lower elongation do not reach the semi-steady state, and ELM crashes are triggered at earlier times. The plasma elongation is found to have a stronger stabilizing effect than the plasma triangularity. For the discharges with lower elongation and lower triangularity, the ELM frequency is large, and the H-mode pedestal evolves rapidly. It is found that the temperature of neutrals in the scrape-off-layer (SOL) region can affect the dynamics of the H-mode pedestal buildup. But the final pedestal profiles are nearly independent of the neutral temperature. The elongation and triangularity affect the pedestal widths of plasma density and electron temperature profiles differently. This provides a new mechanism of controlling the pedestal bootstrap current and the pedestal stability.« less

Investigation of the plasma shaping effects on the H-mode pedestal structure using coupled kinetic neoclassical/MHD stability simulations

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

Pankin, A. Y.; Rafiq, T.; Kritz, A. H.

The effects of plasma shaping on the H-mode pedestal structure are investigated. High fidelity kinetic simulations of the neoclassical pedestal dynamics are combined with the magnetohydrodynamic (MHD) stability conditions for triggering edge localized mode (ELM) instabilities that limit the pedestal width and height in H-mode plasmas. We use the neoclassical kinetic XGC0 code [Chang et al., Phys. Plasmas 11, 2649 (2004)] to carry out a scan over plasma elongation and triangularity. As plasma profiles evolve, the MHD stability limits of these profiles are analyzed with the ideal MHD ELITE code [Snyder et al., Phys. Plasmas 9, 2037 (2002)]. In simulationsmore » with the XGC0 code, which includes coupled ion-electron dynamics, yield predictions for both ion and electron pedestal profiles. The differences in the predicted H-mode pedestal width and height for the DIII-D discharges with different elongation and triangularities are discussed. For the discharges with higher elongation, it is found that the gradients of the plasma profiles in the H-mode pedestal reach semi-steady states. In these simulations, the pedestal slowly continues to evolve to higher pedestal pressures and bootstrap currents until the peeling-ballooning stability conditions are satisfied. The discharges with lower elongation do not reach the semi-steady state, and ELM crashes are triggered at earlier times. The plasma elongation is found to have a stronger stabilizing effect than the plasma triangularity. For the discharges with lower elongation and lower triangularity, the ELM frequency is large, and the H-mode pedestal evolves rapidly. It is found that the temperature of neutrals in the scrape-off-layer (SOL) region can affect the dynamics of the H-mode pedestal buildup. But the final pedestal profiles are nearly independent of the neutral temperature. The elongation and triangularity affect the pedestal widths of plasma density and electron temperature profiles differently. This provides a new mechanism of controlling the pedestal bootstrap current and the pedestal stability.« less

KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations

NASA Astrophysics Data System (ADS)

Leetmaa, Mikael; Skorodumova, Natalia V.

2014-09-01

KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations. The program can handle simulations of the diffusion and reaction of millions of particles in one, two, or three dimensions, and is designed to be easily extended and customized by the user to allow for the development of complex custom KMC models for specific systems without having to modify the core functionality of the program. Analysis modules and on-the-fly elementary step diffusion rate calculations can be implemented as plugins following a well-defined API. The plugin modules are loosely coupled to the core KMCLib program via the Python scripting language. KMCLib is written as a Python module with a backend C++ library. After initial compilation of the backend library KMCLib is used as a Python module; input to the program is given as a Python script executed using a standard Python interpreter. We give a detailed description of the features and implementation of the code and demonstrate its scaling behavior and parallel performance with a simple one-dimensional A-B-C lattice KMC model and a more complex three-dimensional lattice KMC model of oxygen-vacancy diffusion in a fluorite structured metal oxide. KMCLib can keep track of individual particle movements and includes tools for mean square displacement analysis, and is therefore particularly well suited for studying diffusion processes at surfaces and in solids. Catalogue identifier: AESZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AESZ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 49 064 No. of bytes in distributed program, including test data, etc.: 1 575 172 Distribution format: tar.gz Programming language: Python and C++. Computer: Any computer that can run a C++ compiler and a Python interpreter. Operating system: Tested on Ubuntu 12.4 LTS, CentOS release 5.9, Mac OSX 10.5.8 and Mac OSX 10.8.2, but should run on any system that can have a C++ compiler, MPI and a Python interpreter. Has the code been vectorized or parallelized?: Yes. From one to hundreds of processors depending on the type of input and simulation. RAM: From a few megabytes to several gigabytes depending on input parameters and the size of the system to simulate. Classification: 4.13, 16.13. External routines: KMCLib uses an external Mersenne Twister pseudo random number generator that is included in the code. A Python 2.7 interpreter and a standard C++ runtime library are needed to run the serial version of the code. For running the parallel version an MPI implementation is needed, such as e.g. MPICH from http://www.mpich.org or Open-MPI from http://www.open-mpi.org. SWIG (obtainable from http://www.swig.org/) and CMake (obtainable from http://www.cmake.org/) are needed for building the backend module, Sphinx (obtainable from http://sphinx-doc.org) for building the documentation and CPPUNIT (obtainable from http://sourceforge.net/projects/cppunit/) for building the C++ unit tests. Nature of problem: Atomic scale simulation of slowly evolving dynamics is a great challenge in many areas of computational materials science and catalysis. When the rare-events dynamics of interest is orders of magnitude slower than the typical atomic vibrational frequencies a straight-forward propagation of the equations of motions for the particles in the simulation cannot reach time scales of relevance for modeling the slow dynamics. Solution method: KMCLib provides an implementation of the kinetic Monte Carlo (KMC) method that solves the slow dynamics problem by utilizing the separation of time scales between fast vibrational motion and the slowly evolving rare-events dynamics. Only the latter is treated explicitly and the system is simulated as jumping between fully equilibrated local energy minima on the slow-dynamics potential energy surface. Restrictions: KMCLib implements the lattice KMC method and is as such restricted to geometries that can be expressed on a grid in space. Unusual features: KMCLib has been designed to be easily customized, to allow for user-defined functionality and integration with other codes. The user can define her own on-the-fly rate calculator via a Python API, so that site-specific elementary process rates, or rates depending on long-range interactions or complex geometrical features can easily be included. KMCLib also allows for on-the-fly analysis with user-defined analysis modules. KMCLib can keep track of individual particle movements and includes tools for mean square displacement analysis, and is therefore particularly well suited for studying diffusion processes at surfaces and in solids. Additional comments: The full documentation of the program is distributed with the code and can also be found at http://www.github.com/leetmaa/KMCLib/manual Running time: rom a few seconds to several days depending on the type of simulation and input parameters.

Efficient use of single molecule time traces to resolve kinetic rates, models and uncertainties

NASA Astrophysics Data System (ADS)

Schmid, Sonja; Hugel, Thorsten

2018-03-01

Single molecule time traces reveal the time evolution of unsynchronized kinetic systems. Especially single molecule Förster resonance energy transfer (smFRET) provides access to enzymatically important time scales, combined with molecular distance resolution and minimal interference with the sample. Yet the kinetic analysis of smFRET time traces is complicated by experimental shortcomings—such as photo-bleaching and noise. Here we recapitulate the fundamental limits of single molecule fluorescence that render the classic, dwell-time based kinetic analysis unsuitable. In contrast, our Single Molecule Analysis of Complex Kinetic Sequences (SMACKS) considers every data point and combines the information of many short traces in one global kinetic rate model. We demonstrate the potential of SMACKS by resolving the small kinetic effects caused by different ionic strengths in the chaperone protein Hsp90. These results show an unexpected interrelation between conformational dynamics and ATPase activity in Hsp90.

Cloning, expression, and sequence analysis of the Bacillus methanolicus C1 methanol dehydrogenase gene.

PubMed Central

de Vries, G E; Arfman, N; Terpstra, P; Dijkhuizen, L

1992-01-01

The gene (mdh) coding for methanol dehydrogenase (MDH) of thermotolerant, methylotroph Bacillus methanolicus C1 has been cloned and sequenced. The deduced amino acid sequence of the mdh gene exhibited similarity to those of five other alcohol dehydrogenase (type III) enzymes, which are distinct from the long-chain zinc-containing (type I) or short-chain zinc-lacking (type II) enzymes. Highly efficient expression of the mdh gene in Escherichia coli was probably driven from its own promoter sequence. After purification of MDH from E. coli, the kinetic and biochemical properties of the enzyme were investigated. The physiological effect of MDH synthesis in E. coli and the role of conserved sequence patterns in type III alcohol dehydrogenases have been analyzed and are discussed. Images PMID:1644761

CFD Evaluation of a 3rd Generation LDI Combustor

NASA Technical Reports Server (NTRS)

Ajmani, Kumud; Mongia, Hukam; Lee, Phil

2017-01-01

An effort was undertaken to perform CFD analysis of fluid flow in Lean-Direct Injection (LDI) combustors with axial swirl-venturi elements for next-generation LDI-3 combustor design. The National Combustion Code (NCC) was used to perform non-reacting and two-phase reacting flow computations for a nineteen-element injector array arranged in a three-module, 7-5-7 element configuration. All computations were performed with a consistent approach of mesh-optimization, spray-modeling, ignition and kinetics-modeling with the NCC. Computational predictions of the aerodynamics of the injector were used to arrive at an optimal injector design that meets effective area and fuel-air mixing criteria. LDI-3 emissions (EINOx, EICO and UHC) were compared with the previous generation LDI-2 combustor experimental data at representative engine cycle conditions.

Review: Modelling chemical kinetics and convective heating in giant planet entries

NASA Astrophysics Data System (ADS)

Reynier, Philippe; D'Ammando, Giuliano; Bruno, Domenico

2018-01-01

A review of the existing chemical kinetics models for H2 / He mixtures and related transport and thermodynamic properties is presented as a pre-requisite towards the development of innovative models based on the state-to-state approach. A survey of the available results obtained during the mission preparation and post-flight analyses of the Galileo mission has been undertaken and a computational matrix has been derived. Different chemical kinetics schemes for hydrogen/helium mixtures have been applied to numerical simulations of the selected points along the entry trajectory. First, a reacting scheme, based on literature data, has been set up for computing the flow-field around the probe at high altitude and comparisons with existing numerical predictions are performed. Then, a macroscopic model derived from a state-to-state model has been constructed and incorporated into a CFD code. Comparisons with existing numerical results from the literature have been performed as well as cross-check comparisons between the predictions provided by the different models in order to evaluate the potential of innovative chemical kinetics models based on the state-to-state approach.

Multiscale Models for the Two-Stream Instability

NASA Astrophysics Data System (ADS)

Joseph, Ilon; Dimits, Andris; Banks, Jeffrey; Berger, Richard; Brunner, Stephan; Chapman, Thomas

2017-10-01

Interpenetrating streams of plasma found in many important scenarios in nature and in the laboratory can develop kinetic two-stream instabilities that exchange momentum and energy between the streams. A quasilinear model for the electrostatic two-stream instability is under development as a component of a multiscale model that couples fluid simulations to kinetic theory. Parameters of the model will be validated with comparison to full kinetic simulations using LOKI and efficient strategies for numerical solution of the quasilinear model and for coupling to the fluid model will be discussed. Extending the kinetic models into the collisional regime requires an efficient treatment of the collision operator. Useful reductions of the collision operator relative to the full multi-species Landau-Fokker-Plank operator are being explored. These are further motivated both by careful consideration of the parameter orderings relevant to two-stream scenarios and by the particular 2D+2V phase space used in the LOKI code. Prepared for US DOE by LLNL under Contract DE-AC52-07NA27344 and LDRD project 17- ERD-081.

Large Scale Earth's Bow Shock with Northern IMF as Simulated by PIC Code in Parallel with MHD Model

NASA Astrophysics Data System (ADS)

Baraka, Suleiman

2016-06-01

In this paper, we propose a 3D kinetic model (particle-in-cell, PIC) for the description of the large scale Earth's bow shock. The proposed version is stable and does not require huge or extensive computer resources. Because PIC simulations work with scaled plasma and field parameters, we also propose to validate our code by comparing its results with the available MHD simulations under same scaled solar wind (SW) and (IMF) conditions. We report new results from the two models. In both codes the Earth's bow shock position is found to be ≈14.8 R E along the Sun-Earth line, and ≈29 R E on the dusk side. Those findings are consistent with past in situ observations. Both simulations reproduce the theoretical jump conditions at the shock. However, the PIC code density and temperature distributions are inflated and slightly shifted sunward when compared to the MHD results. Kinetic electron motions and reflected ions upstream may cause this sunward shift. Species distributions in the foreshock region are depicted within the transition of the shock (measured ≈2 c/ ω pi for Θ Bn = 90° and M MS = 4.7) and in the downstream. The size of the foot jump in the magnetic field at the shock is measured to be (1.7 c/ ω pi ). In the foreshocked region, the thermal velocity is found equal to 213 km s-1 at 15 R E and is equal to 63 km s -1 at 12 R E (magnetosheath region). Despite the large cell size of the current version of the PIC code, it is powerful to retain macrostructure of planets magnetospheres in very short time, thus it can be used for pedagogical test purposes. It is also likely complementary with MHD to deepen our understanding of the large scale magnetosphere.

Enhancement of 3D guide field magnetic reconnection by self-generated kinetic turbulence

NASA Astrophysics Data System (ADS)

Alejandro Munoz Sepulveda, Patricio; Buechner, Joerg

2017-04-01

Kinetic plasma turbulence is ubiquitous in magnetic reconnection in laboratory, space and astrophysical plasmas. Most of previous investigations focused on the role of low-frequency/Alfvénic turbulence in homogeneous plasmas. High-frequency/electron-scale turbulence in the reconnecting current sheets, however, have been rarely addressed. Our aim is to investigate the role of this self-generated turbulence via kinetic instabilities in 3D magnetic reconnection. For this sake, we carried out 3D fully-kinetic Particle-in-Cell (PiC) code numerical simulations of force free current sheets with a guide magnetic field, a common situation in the plasmas of interest. We show that the dynamically evolving kinetic turbulence spectra is broadband, with a power-law spectrum between the lower hybrid and up to the electron frequencies with a spectral index near 2.7 at the reconnection site. This result is directly in the frequency-domain, without change of frame of reference assuming Taylor's hypothesis. The evolution of the turbulence correlates with the growth and rate of magnetic reconnection and can be explained by unstable waves caused by (kinetic) streaming instabilities driven by electron current. This provides a plausible explanation for the enhancement of magnetic reconnection due to turbulence observed in laboratory experiments like MRX, VTF and VINETA-II, as well as of in-situ measurements in the Earth's magnetosphere by the MMS spacecraft.

Magnetohydrodynamics with Embedded Particle-in-Cell Simulation of Mercury's Magnetosphere

NASA Astrophysics Data System (ADS)

Chen, Y.; Toth, G.; Jia, X.; Gombosi, T. I.; Markidis, S.

2015-12-01

Mercury's magnetosphere is much more dynamic than other planetary magnetospheres because of Mercury's weak intrinsic magnetic field and its proximity to the Sun. Magnetic reconnection and Kelvin-Helmholtz phenomena occur in Mercury's magnetopause and magnetotail at higher frequencies than in other planetary magnetosphere. For instance, chains of flux transfer events (FTEs) on the magnetopause, have been frequentlyobserved by the the MErcury Surface, Space ENvironment, GEochemistry and Ranging (MESSENGER) spacecraft (Slavin et al., 2012). Because ion Larmor radius is comparable to typical spatial scales in Mercury's magnetosphere, finite Larmor radius effects need to be accounted for. In addition, it is important to take in account non-ideal dissipation mechanisms to accurately describe magnetic reconnection. A kinetic approach allows us to model these phenomena accurately. However, kinetic global simulations, even for small-size magnetospheres like Mercury's, are currently unfeasible because of the high computational cost. In this work, we carry out global simulations of Mercury's magnetosphere with the recently developed MHD-EPIC model, which is a two-way coupling of the extended magnetohydrodynamic (XMHD) code BATS-R-US with the implicit Particle-in-Cell (PIC) model iPIC3D. The PIC model can cover the regions where kinetic effects are most important, such as reconnection sites. The BATS-R-US code, on the other hand, can efficiently handle the rest of the computational domain where the MHD or Hall MHD description is sufficient. We will present our preliminary results and comparison with MESSENGER observations.

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

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

Deploying electromagnetic particle-in-cell (EM-PIC) codes on Xeon Phi accelerators boards

NASA Astrophysics Data System (ADS)

Fonseca, Ricardo

2014-10-01

The complexity of the phenomena involved in several relevant plasma physics scenarios, where highly nonlinear and kinetic processes dominate, makes purely theoretical descriptions impossible. Further understanding of these scenarios requires detailed numerical modeling, but fully relativistic particle-in-cell codes such as OSIRIS are computationally intensive. The quest towards Exaflop computer systems has lead to the development of HPC systems based on add-on accelerator cards, such as GPGPUs and more recently the Xeon Phi accelerators that power the current number 1 system in the world. These cards, also referred to as Intel Many Integrated Core Architecture (MIC) offer peak theoretical performances of >1 TFlop/s for general purpose calculations in a single board, and are receiving significant attention as an attractive alternative to CPUs for plasma modeling. In this work we report on our efforts towards the deployment of an EM-PIC code on a Xeon Phi architecture system. We will focus on the parallelization and vectorization strategies followed, and present a detailed performance evaluation of code performance in comparison with the CPU code.

Interactive computer modeling of combustion chemistry and coalescence-dispersion modeling of turbulent combustion

NASA Technical Reports Server (NTRS)

Pratt, D. T.

1984-01-01

An interactive computer code for simulation of a high-intensity turbulent combustor as a single point inhomogeneous stirred reactor was developed from an existing batch processing computer code CDPSR. The interactive CDPSR code was used as a guide for interpretation and direction of DOE-sponsored companion experiments utilizing Xenon tracer with optical laser diagnostic techniques to experimentally determine the appropriate mixing frequency, and for validation of CDPSR as a mixing-chemistry model for a laboratory jet-stirred reactor. The coalescence-dispersion model for finite rate mixing was incorporated into an existing interactive code AVCO-MARK I, to enable simulation of a combustor as a modular array of stirred flow and plug flow elements, each having a prescribed finite mixing frequency, or axial distribution of mixing frequency, as appropriate. Further increase the speed and reliability of the batch kinetics integrator code CREKID was increased by rewriting in vectorized form for execution on a vector or parallel processor, and by incorporating numerical techniques which enhance execution speed by permitting specification of a very low accuracy tolerance.

Methods for Kinetic and Thermodynamic Analysis of Aminoacyl-tRNA Synthetases

PubMed Central

Francklyn, Christopher S.; First, Eric A.; Perona, John J.; Hou, Ya-Ming

2008-01-01

The accuracy of protein synthesis relies on the ability of aminoacyl-tRNA synthetases (aaRSs) to discriminate among true and near cognate substrates. To date, analysis of aaRSs function, including identification of residues of aaRS participating in amino acid and tRNA discrimination, has largely relied on the steady state kinetic pyrophosphate exchange and aminoacylation assays. Pre-steady state kinetic studies investigating a more limited set of aaRS systems have also been undertaken to assess the energetic contributions of individual enzyme-substrate interactions, particularly in the adenylation half reaction. More recently, a renewed interest in the use of rapid kinetics approaches for aaRSs has led to their application to several new aaRS systems, resulting in the identification of mechanistic differences that distinguish the two structurally distinct aaRS classes. Here, we review the techniques for thermodynamic and kinetic analysis of aaRS function. Following a brief survey of methods for the preparation of materials and for steady state kinetic analysis, this review will describe pre-steady state kinetic methods employing rapid quench and stopped-flow fluorescence for analysis of the activation and aminoacyl transfer reactions. Application of these methods to any aaRS system allows the investigator to derive detailed kinetic mechanisms for the activation and aminoacyl transfer reactions, permitting issues of substrate specificity, stereochemical mechanism, and inhibitor interaction to be addressed in a rigorous and quantitative fashion. PMID:18241792

Comparison of kinetic and extended magnetohydrodynamics computational models for the linear ion temperature gradient instability in slab geometry

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

Schnack, D. D.; Department of Physics, University of Wisconsin-Madison, Madison, Wisconsin 53706; Cheng, J.

We perform linear stability studies of the ion temperature gradient (ITG) instability in unsheared slab geometry using kinetic and extended magnetohydrodynamics (MHD) models, in the regime k{sub ∥}/k{sub ⊥}≪1. The ITG is a parallel (to B) sound wave that may be destabilized by finite ion Larmor radius (FLR) effects in the presence of a gradient in the equilibrium ion temperature. The ITG is stable in both ideal and resistive MHD; for a given temperature scale length L{sub Ti0}, instability requires that either k{sub ⊥}ρ{sub i} or ρ{sub i}/L{sub Ti0} be sufficiently large. Kinetic models capture FLR effects to all ordersmore » in either parameter. In the extended MHD model, these effects are captured only to lowest order by means of the Braginskii ion gyro-viscous stress tensor and the ion diamagnetic heat flux. We present the linear electrostatic dispersion relations for the ITG for both kinetic Vlasov and extended MHD (two-fluid) models in the local approximation. In the low frequency fluid regime, these reduce to the same cubic equation for the complex eigenvalue ω=ω{sub r}+iγ. An explicit solution is derived for the growth rate and real frequency in this regime. These are found to depend on a single non-dimensional parameter. We also compute the eigenvalues and the eigenfunctions with the extended MHD code NIMROD, and a hybrid kinetic δf code that assumes six-dimensional Vlasov ions and isothermal fluid electrons, as functions of k{sub ⊥}ρ{sub i} and ρ{sub i}/L{sub Ti0} using a spatially dependent equilibrium. These solutions are compared with each other, and with the predictions of the local kinetic and fluid dispersion relations. Kinetic and fluid calculations agree well at and near the marginal stability point, but diverge as k{sub ⊥}ρ{sub i} or ρ{sub i}/L{sub Ti0} increases. There is good qualitative agreement between the models for the shape of the unstable global eigenfunction for L{sub Ti0}/ρ{sub i}=30 and 20. The results quantify how far fluid calculations can be extended accurately into the kinetic regime. We conclude that for the linear ITG problem in slab geometry with unsheared magnetic field when k{sub ∥}/k{sub ⊥}≪1, the extended MHD model may be a reliable physical model for this problem when ρ{sub i}/L{sub Ti0}<10{sup −2} and k{sub ⊥}ρ{sub i}<0.2.« less

Effect of Turbulent Fluctuations on Infrared Radiation from a Tactical Missile Plume

DTIC Science & Technology

1982-02-01

Reacting Flows ...... 21 Reacting Flow Calculations ..................................... 21 Turbulence- Chemistry Interaction...a two-equation, turbulence kinetic energy model. The code is capable of handling multi-species, multi-step chemistry . However, it does not calculate...that are expected to be important in turbulence- chemistry and turbulence-radiation interactions. The program calculates only two turbulence guantities

Verification of kinetic schemes of hydrogen ignition and combustion in air

NASA Astrophysics Data System (ADS)

Fedorov, A. V.; Fedorova, N. N.; Vankova, O. S.; Tropin, D. A.

2018-03-01

Three chemical kinetic models for hydrogen combustion in oxygen and three gas-dynamic models for reactive mixture flow behind the initiating SW front were analyzed. The calculated results were compared with experimental data on the dependences of the ignition delay on the temperature and the dilution of the mixture with argon or nitrogen. Based on detailed kinetic mechanisms of nonequilibrium chemical transformations, a mathematical technique for describing the ignition and combustion of hydrogen in air was developed using the ANSYS Fluent code. The problem of ignition of a hydrogen jet fed coaxially into supersonic flow was solved numerically. The calculations were carried out using the Favre-averaged Navier-Stokes equations for a multi-species gas taking into account chemical reactions combined with the k-ω SST turbulence model. The problem was solved in several steps. In the first step, verification of the calculated and experimental data for the three kinetic schemes was performed without considering the conicity of the flow. In the second step, parametric calculations were performed to determine the influence of the conicity of the flow on the mixing and ignition of hydrogen in air using a kinetic scheme consisting of 38 reactions. Three conical supersonic nozzles for a Mach number M = 2 with different expansion angles β = 4°, 4.5°, and 5° were considered.

Data acquisition system for chemical kinetic studies

PubMed Central

Zhu, Yu-zhen; Zhou, Xin; Zang, Xiang-sheng

1989-01-01

A microcomputer-interfaced data acquisition system for chemical kinetics (interfacing with laboratory analogue instruments) has been developed. Analogue signals from instruments used in kinetics experiments are amplifed by a wide-range adjustable high-gain operational amplifier and smoothed by an op-based filter, and then digitized at rates of up to 104 samples per channel by an ADC 0816 digitizer. The ADC data transfer and manipulation routine was written in Assembler code and in high-level language; the graphics package and data treatment package is in Basic. For the various sampling speeds, all of the program can be written using Basic-Assembler or completely in Assembler if a high sampling rate is needed. Several numerical treatment methods for chemical kinetics have been utilized to smooth the data from experiments. The computer-interfaced system for second-order chemical kinetic studies was applied to the determination of the rate constant of the saponification of ethyl acetate at 35°C. For this specific problem, an averaging treatment was used which can be called an interval method. The use of this method avoids the diffcully of measuring the starting time of the reaction. Two groups of experimental data and results were used to evaluate the systems performance. All of the results obtained are in agreement with the reference value. PMID:18925219

BioPreDyn-bench: a suite of benchmark problems for dynamic modelling in systems biology.

PubMed

Villaverde, Alejandro F; Henriques, David; Smallbone, Kieran; Bongard, Sophia; Schmid, Joachim; Cicin-Sain, Damjan; Crombach, Anton; Saez-Rodriguez, Julio; Mauch, Klaus; Balsa-Canto, Eva; Mendes, Pedro; Jaeger, Johannes; Banga, Julio R

2015-02-20

Dynamic modelling is one of the cornerstones of systems biology. Many research efforts are currently being invested in the development and exploitation of large-scale kinetic models. The associated problems of parameter estimation (model calibration) and optimal experimental design are particularly challenging. The community has already developed many methods and software packages which aim to facilitate these tasks. However, there is a lack of suitable benchmark problems which allow a fair and systematic evaluation and comparison of these contributions. Here we present BioPreDyn-bench, a set of challenging parameter estimation problems which aspire to serve as reference test cases in this area. This set comprises six problems including medium and large-scale kinetic models of the bacterium E. coli, baker's yeast S. cerevisiae, the vinegar fly D. melanogaster, Chinese Hamster Ovary cells, and a generic signal transduction network. The level of description includes metabolism, transcription, signal transduction, and development. For each problem we provide (i) a basic description and formulation, (ii) implementations ready-to-run in several formats, (iii) computational results obtained with specific solvers, (iv) a basic analysis and interpretation. This suite of benchmark problems can be readily used to evaluate and compare parameter estimation methods. Further, it can also be used to build test problems for sensitivity and identifiability analysis, model reduction and optimal experimental design methods. The suite, including codes and documentation, can be freely downloaded from the BioPreDyn-bench website, https://sites.google.com/site/biopredynbenchmarks/ .

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.

Development of 1D Particle-in-Cell Code and Simulation of Plasma-Wall Interactions

NASA Astrophysics Data System (ADS)

Rose, Laura P.

This thesis discusses the development of a 1D particle-in-cell (PIC) code and the analysis of plasma-wall interactions. The 1D code (Plasma and Wall Simulation -- PAWS) is a kinetic simulation of plasma done by treating both electrons and ions as particles. The goal of this thesis is to study near wall plasma interaction to better understand the mechanism that occurs in this region. The main focus of this investigation is the effects that secondary electrons have on the sheath profile. The 1D code is modeled using the PIC method. Treating both the electrons and ions as macroparticles the field is solved on each node and weighted to each macro particle. A pre-ionized plasma was loaded into the domain and the velocities of particles were sampled from the Maxwellian distribution. An important part of this code is the boundary conditions at the wall. If a particle hits the wall a secondary electron may be produced based on the incident energy. To study the sheath profile the simulations were run for various cases. Varying background neutral gas densities were run with the 2D code and compared to experimental values. Different wall materials were simulated to show their effects of SEE. In addition different SEE yields were run, including one study with very high SEE yields to show the presence of a space charge limited sheath. Wall roughness was also studied with the 1D code using random angles of incidence. In addition to the 1D code, an external 2D code was also used to investigate wall roughness without secondary electrons. The roughness profiles where created upon investigation of wall roughness inside Hall Thrusters based off of studies done on lifetime erosion of the inner and outer walls of these devices. The 2D code, Starfish[33], is a general 2D axisymmetric/Cartesian code for modeling a wide a range of plasma and rarefied gas problems. These results show that higher SEE yield produces a smaller sheath profile and that wall roughness produces a lower SEE yield. Modeling near wall interactions is not a simple or perfected task. Due to the lack of a second dimension and a sputtering model it is not possible with this study to show the positive effects wall roughness could have on Hall thruster performance since roughness occurs from the negative affect of sputtering.

Evidence for collective expansion in light-particle emission following Au+Au collisions at 100, 150 and 250 A·MeV

NASA Astrophysics Data System (ADS)

Poggi, G.; Pasquali, G.; Bini, M.; Maurenzig, P.; Olmi, A.; Taccetti, N.; Alard, J. P.; Amouroux, V.; Basrak, Z.; Bastid, N.; Belayev, I. M.; Berger, L.; Blaich, Th.; Boussange, S.; Buta, A.; Čaplar, R.; Cerruti, C.; Cindro, N.; Coffin, J. P.; Donà, R.; Dupieux, P.; Dželalija, M.; Erö, J.; Fan, Z. G.; Fintz, P.; Fodor, Z.; Fraysse, L.; Freifelder, R.; Frolov, S.; Gobbi, A.; Grigorian, Y.; Guillaume, G.; Herrmann, N.; Hildenbrand, K. D.; Hölbling, S.; Houari, A.; Jeong, S. C.; Jundt, F.; Kecskemeti, J.; Koncz, P.; Korchagin, Y.; Kotte, R.; Krämer, M.; Kuhn, C.; Ibnouzahir, M.; Legrand, I.; Lebedev, A.; Maguire, C.; Manko, V.; Mgebrishvili, G.; Mösner, J.; Moisa, D.; Montarou, G.; Montbel, I.; Morel, P.; Neubert, W.; Pelte, D.; Petrovici, M.; Rami, F.; Ramillien, V.; Reisdorf, W.; Sadchikov, A.; Schüll, D.; Seres, Z.; Sikora, B.; Simion, V.; Smolyankin, S.; Sodan, U.; The, K.; Tezkratt, R.; Trzaska, M.; Vasiliev, M. A.; Wagner, P.; Wessels, J. P.; Wienold, T.; Wilhelmi, Z.; Wohlfarth, D.; Zhilin, A. V.; Danielewicz, P.; FOPI Collaboration

1995-02-01

Light-particle emission from Au+Au collisions has been studied in the bombarding-energy range 100-250 A·MeV, using ΔE- ER telescopes in coincidence with the FOPI detector in its phase I configuration. Center-of-mass energy spectra have been measured for Z = 1,2 isotopes emitted in central collisions at CM polar angles between 60° and 90°. Evidence for a collective expansion is reported, on the basis of the mean kinetic energies of hydrogen isotopes. Comparison is presented with statistical calculations (WIX code). For CM kinetic energy spectra, fair agreement is found between data and a recently developed transport model.

Combustor kinetic energy efficiency analysis of the hypersonic research engine data

NASA Astrophysics Data System (ADS)

Hoose, K. V.

1993-11-01

A one-dimensional method for measuring combustor performance is needed to facilitate design and development scramjet engines. A one-dimensional kinetic energy efficiency method is used for measuring inlet and nozzle performance. The objective of this investigation was to assess the use of kinetic energy efficiency as an indicator for scramjet combustor performance. A combustor kinetic energy efficiency analysis was performed on the Hypersonic Research Engine (HRE) data. The HRE data was chosen for this analysis due to its thorough documentation and availability. The combustor, inlet, and nozzle kinetic energy efficiency values were utilized to determine an overall engine kinetic energy efficiency. Finally, a kinetic energy effectiveness method was developed to eliminate thermochemical losses from the combustion of fuel and air. All calculated values exhibit consistency over the flight speed range. Effects from fuel injection, altitude, angle of attack, subsonic-supersonic combustion transition, and inlet spike position are shown and discussed. The results of analyzing the HRE data indicate that the kinetic energy efficiency method is effective as a measure of scramjet combustor performance.

Influence of Prolonged Spaceflight on Heart Rate and Oxygen Uptake Kinetics

NASA Astrophysics Data System (ADS)

Hoffmann, U.; Moore, A.; Drescher, U.

2013-02-01

During prolonged spaceflight, physical training is used to minimize cardiovascular deconditioning. Measurement of the kinetics of cardiorespiratory parameters, in particular the kinetic analysis of heart rate, respiratory and muscular oxygen uptake, provides useful information with regard to the efficiency and regulation of the cardiorespiratory system. Practically, oxygen uptake kinetics can only be measured at the lung site (V’O2 resp). The dynamics of V’O2 resp, however, is not identical with the dynamics at the site of interest: skeletal muscle. Eight Astronauts were tested pre- and post-flight using pseudo random binary workload changes between 30 and 80 W. Their kinetic responses of heart rate, respiratory as well as muscular V’O2 kinetics were estimated by using time-series analysis. Statistical analysis revealed that the kinetic responses of respiratory as well as muscular V’O2 kinetics are slowed post-flight than pre-flight. Heart rate seems not to be influenced following flight. The influence of other factors (e. g. astronauts’ exercise training) may impact these parameters and is an area for future studies.

Electron Thermalization in the Solar Wind and Planetary Plasma Boundaries

NASA Technical Reports Server (NTRS)

Krauss-Varban, Dietmar

1998-01-01

The work carried out under this contract attempts a better understanding of whistler wave generation and associated scattering of electrons in the solar wind. This task is accomplished through simulations using a particle-in-cell code and a Vlasov code. In addition, the work is supported by the utilization of a linear kinetic dispersion solver. Previously, we have concentrated on gaining a better understanding of the linear mode properties, and have tested the simulation codes within a known parameter regime. We are now in a new phase in which we implement, execute, and analyze production simulations. This phase is projected to last over several reporting periods, with this being the second cycle. In addition, we have started to research to what extent the evolution of the pertinent instabilities is two-dimensional. We are also continuing our work on the visualization aspects of the simulation results, and on a code version that runs on single-user Alpha-processor based workstations.

Micro- and meso-scale simulations of magnetospheric processes related to the aurora and substorm morphology

NASA Technical Reports Server (NTRS)

Swift, Daniel W.

1991-01-01

The primary methodology during the grant period has been the use of micro or meso-scale simulations to address specific questions concerning magnetospheric processes related to the aurora and substorm morphology. This approach, while useful in providing some answers, has its limitations. Many of the problems relating to the magnetosphere are inherently global and kinetic. Effort during the last year of the grant period has increasingly focused on development of a global-scale hybrid code to model the entire, coupled magnetosheath - magnetosphere - ionosphere system. In particular, numerical procedures for curvilinear coordinate generation and exactly conservative differencing schemes for hybrid codes in curvilinear coordinates have been developed. The new computer algorithms and the massively parallel computer architectures now make this global code a feasible proposition. Support provided by this project has played an important role in laying the groundwork for the eventual development or a global-scale code to model and forecast magnetospheric weather.

A cellular automata model for traffic flow based on kinetics theory, vehicles capabilities and driver reactions

NASA Astrophysics Data System (ADS)

Guzmán, H. A.; Lárraga, M. E.; Alvarez-Icaza, L.; Carvajal, J.

2018-02-01

In this paper, a reliable cellular automata model oriented to faithfully reproduce deceleration and acceleration according to realistic reactions of drivers, when vehicles with different deceleration capabilities are considered is presented. The model focuses on describing complex traffic phenomena by coding in its rules the basic mechanisms of drivers behavior, vehicles capabilities and kinetics, while preserving simplicity. In particular, vehiclés kinetics is based on uniform accelerated motion, rather than in impulsive accelerated motion as in most existing CA models. Thus, the proposed model calculates in an analytic way three safe preserving distances to determine the best action a follower vehicle can take under a worst case scenario. Besides, the prediction analysis guarantees that under the proper assumptions, collision between vehicles may not happen at any future time. Simulations results indicate that all interactions of heterogeneous vehicles (i.e., car-truck, truck-car, car-car and truck-truck) are properly reproduced by the model. In addition, the model overcomes one of the major limitations of CA models for traffic modeling: the inability to perform smooth approach to slower or stopped vehicles. Moreover, the model is also capable of reproducing most empirical findings including the backward speed of the downstream front of the traffic jam, and different congested traffic patterns induced by a system with open boundary conditions with an on-ramp. Like most CA models, integer values are used to make the model run faster, which makes the proposed model suitable for real time traffic simulation of large networks.

An experimental-finite element analysis on the kinetic energy absorption capacity of polyvinyl alcohol sponge.

PubMed

Karimi, Alireza; Navidbakhsh, Mahdi; Razaghi, Reza

2014-06-01

Polyvinyl alcohol (PVA) sponge is in widespread use for biomedical and tissue engineering applications owing to its biocompatibility, availability, relative cheapness, and excellent mechanical properties. This study reports a novel concept of design in energy absorbing materials which consist in the use of PVA sponge as an alternative reinforcement material to enhance the energy loss of impact loads. An experimental study is carried out to measure the mechanical properties of the PVA sponge under uniaxial loading. The kinetic energy absorption capacity of the PVA sponge is computed by a hexahedral finite element (FE) model of the steel ball and bullet through the LS-DYNA code under impact load at three different thicknesses (5, 10, 15mm). The results show that a higher sponge thickness invokes a higher energy loss of the steel ball and bullet. The highest energy loss of the steel ball and bullet is observed for the thickest sponge with 160 and 35J, respectively. The most common type of traumatic brain injury in which the head subject to impact load causes the brain to move within the skull and consequently brain hemorrhaging. These results suggest the application of the PVA sponge as a great kinetic energy absorber material compared to commonly used expanded polystyrene foams (EPS) to absorb most of the impact energy and reduces the transmitted load. The results might have implications not only for understanding of the mechanical properties of PVA sponge but also for use as an alternative reinforcement material in helmet and packaging material design. Copyright © 2014 Elsevier B.V. All rights reserved.

Progress with the COGENT Edge Kinetic Code: Collision operator options

DOE PAGES

Dorf, M. A.; Cohen, R. H.; Compton, J. C.; ...

2012-06-27

In this study, COGENT is a continuum gyrokinetic code for edge plasmas being developed by the Edge Simulation Laboratory collaboration. The code is distinguished by application of the fourth order conservative discretization, and mapped multiblock grid technology to handle the geometric complexity of the tokamak edge. It is written in v∥-μ (parallel velocity – magnetic moment) velocity coordinates, and making use of the gyrokinetic Poisson equation for the calculation of a self-consistent electric potential. In the present manuscript we report on the implementation and initial testing of a succession of increasingly detailed collision operator options, including a simple drag-diffusion operatormore » in the parallel velocity space, Lorentz collisions, and a linearized model Fokker-Planck collision operator conserving momentum and energy (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)« less

Development of an Implicit, Charge and Energy Conserving 2D Electromagnetic PIC Code on Advanced Architectures

NASA Astrophysics Data System (ADS)

Payne, Joshua; Taitano, William; Knoll, Dana; Liebs, Chris; Murthy, Karthik; Feltman, Nicolas; Wang, Yijie; McCarthy, Colleen; Cieren, Emanuel

2012-10-01

In order to solve problems such as the ion coalescence and slow MHD shocks fully kinetically we developed a fully implicit 2D energy and charge conserving electromagnetic PIC code, PlasmaApp2D. PlasmaApp2D differs from previous implicit PIC implementations in that it will utilize advanced architectures such as GPUs and shared memory CPU systems, with problems too large to fit into cache. PlasmaApp2D will be a hybrid CPU-GPU code developed primarily to run on the DARWIN cluster at LANL utilizing four 12-core AMD Opteron CPUs and two NVIDIA Tesla GPUs per node. MPI will be used for cross-node communication, OpenMP will be used for on-node parallelism, and CUDA will be used for the GPUs. Development progress and initial results will be presented.

New strategy to identify radicals in a time evolving EPR data set by multivariate curve resolution-alternating least squares.

PubMed

Fadel, Maya Abou; de Juan, Anna; Vezin, Hervé; Duponchel, Ludovic

2016-12-01

Electron paramagnetic resonance (EPR) spectroscopy is a powerful technique that is able to characterize radicals formed in kinetic reactions. However, spectral characterization of individual chemical species is often limited or even unmanageable due to the severe kinetic and spectral overlap among species in kinetic processes. Therefore, we applied, for the first time, multivariate curve resolution-alternating least squares (MCR-ALS) method to EPR time evolving data sets to model and characterize the different constituents in a kinetic reaction. Here we demonstrate the advantage of multivariate analysis in the investigation of radicals formed along the kinetic process of hydroxycoumarin in alkaline medium. Multiset analysis of several EPR-monitored kinetic experiments performed in different conditions revealed the individual paramagnetic centres as well as their kinetic profiles. The results obtained by MCR-ALS method demonstrate its prominent potential in analysis of EPR time evolved spectra. Copyright © 2016 Elsevier B.V. All rights reserved.

Influence of genome-scale RNA structure disruption on the replication of murine norovirus—similar replication kinetics in cell culture but attenuation of viral fitness in vivo

PubMed Central

McFadden, Nora; Arias, Armando; Dry, Inga; Bailey, Dalan; Witteveldt, Jeroen; Evans, David J.; Goodfellow, Ian; Simmonds, Peter

2013-01-01

Mechanisms by which certain RNA viruses, such as hepatitis C virus, establish persistent infections and cause chronic disease are of fundamental importance in viral pathogenesis. Mammalian positive-stranded RNA viruses establishing persistence typically possess genome-scale ordered RNA secondary structure (GORS) in their genomes. Murine norovirus (MNV) persists in immunocompetent mice and provides an experimental model to functionally characterize GORS. Substitution mutants were constructed with coding sequences in NS3/4- and NS6/7-coding regions replaced with sequences with identical coding and (di-)nucleotide composition but disrupted RNA secondary structure (F1, F2, F1/F2 mutants). Mutants replicated with similar kinetics to wild-type (WT) MNV3 in RAW264.7 cells and primary macrophages, exhibited similar (highly restricted) induction and susceptibility to interferon-coupled cellular responses and equal replication fitness by serial passaging of co-cultures. In vivo, both WT and F1/F2 mutant viruses persistently infected mice, although F1, F2 and F1/F2 mutant viruses were rapidly eliminated 1–7 days post-inoculation in competition experiments with WT. F1/F2 mutants recovered from tissues at 9 months showed higher synonymous substitution rates than WT and nucleotide substitutions that potentially restored of RNA secondary structure. GORS plays no role in basic replication of MNV but potentially contributes to viral fitness and persistence in vivo. PMID:23630317

PAREMD: A parallel program for the evaluation of momentum space properties of atoms and molecules

NASA Astrophysics Data System (ADS)

Meena, Deep Raj; Gadre, Shridhar R.; Balanarayan, P.

2018-03-01

The present work describes a code for evaluating the electron momentum density (EMD), its moments and the associated Shannon information entropy for a multi-electron molecular system. The code works specifically for electronic wave functions obtained from traditional electronic structure packages such as GAMESS and GAUSSIAN. For the momentum space orbitals, the general expression for Gaussian basis sets in position space is analytically Fourier transformed to momentum space Gaussian basis functions. The molecular orbital coefficients of the wave function are taken as an input from the output file of the electronic structure calculation. The analytic expressions of EMD are evaluated over a fine grid and the accuracy of the code is verified by a normalization check and a numerical kinetic energy evaluation which is compared with the analytic kinetic energy given by the electronic structure package. Apart from electron momentum density, electron density in position space has also been integrated into this package. The program is written in C++ and is executed through a Shell script. It is also tuned for multicore machines with shared memory through OpenMP. The program has been tested for a variety of molecules and correlated methods such as CISD, Møller-Plesset second order (MP2) theory and density functional methods. For correlated methods, the PAREMD program uses natural spin orbitals as an input. The program has been benchmarked for a variety of Gaussian basis sets for different molecules showing a linear speedup on a parallel architecture.

Multi-species ion transport in ICF relevant conditions

NASA Astrophysics Data System (ADS)

Vold, Erik; Kagan, Grigory; Simakov, Andrei; Molvig, Kim; Yin, Lin; Albright, Brian

2017-10-01

Classical transport theory based on Chapman-Enskog methods provides self consistent approximations for kinetic fluxes of mass, heat and momentum for each ion species in a multi-ion plasma characterized with a small Knudsen number. A numerical method for solving the classic forms of multi-ion transport, self-consistently including heat and species mass fluxes relative to the center of mass, is given in [Kagan-Baalrud, arXiv '16] and similar transport coefficients result from recent derivations [Simakov-Molvig, PoP, '16]. We have implemented a combination of these methods in a standalone test code and in xRage, an adaptive-mesh radiation hydrodynamics code, at LANL. Transport mixing is examined between a DT fuel and a CH capsule shell in ICF conditions. The four ion species develop individual self-similar density profiles under the assumption of P-T equilibrium in 1D and show interesting early time transient pressure and center of mass velocity behavior when P-T equilibrium is not enforced. Some 2D results are explored to better understand the transport mix in combination with convective flow driven by macroscopic fluid instabilities at the fuel-capsule interface. Early transient and some 2D behaviors from the fluid transport are compared to kinetic code results. Work performed under the auspices of the U.S. DOE by the LANS, LLC, Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396. Funding provided by the Advanced Simulation and Computing (ASC) Program.

Application of the Collision-Imparted Velocity Method for Analyzing the Responses of Containment and Deflector Structures to Engine Rotor Fragment Impact

NASA Technical Reports Server (NTRS)

Collins, T. P.; Witmer, E. A.

1973-01-01

An approximate analysis, termed the Collision Imparted Velocity Method (CIVM), was employed for predicting the transient structural responses of containment rings or deflector rings which are subjected to impact from turbojet-engine rotor burst fragments. These 2-d structural rings may be initially circular or arbitrarily curved and may have either uniform or variable thickness; elastic, strain hardening, and strain rate material properties are accommodated. This approximate analysis utilizes kinetic energy and momentum conservation relations in order to predict the after-impact velocities of the fragment and the impacted ring segment. This information is then used in conjunction with a finite element structural response computation code to predict the transient, large deflection responses of the ring. Similarly, the equations of motion for each fragment are solved in small steps in time. Also, some comparisons of predictions with experimental data for fragment-impacted free containment rings are presented.

Methodology for analysis and simulation of large multidisciplinary problems

NASA Technical Reports Server (NTRS)

Russell, William C.; Ikeda, Paul J.; Vos, Robert G.

1989-01-01

The Integrated Structural Modeling (ISM) program is being developed for the Air Force Weapons Laboratory and will be available for Air Force work. Its goal is to provide a design, analysis, and simulation tool intended primarily for directed energy weapons (DEW), kinetic energy weapons (KEW), and surveillance applications. The code is designed to run on DEC (VMS and UNIX), IRIS, Alliant, and Cray hosts. Several technical disciplines are included in ISM, namely structures, controls, optics, thermal, and dynamics. Four topics from the broad ISM goal are discussed. The first is project configuration management and includes two major areas: the software and database arrangement and the system model control. The second is interdisciplinary data transfer and refers to exchange of data between various disciplines such as structures and thermal. Third is a discussion of the integration of component models into one system model, i.e., multiple discipline model synthesis. Last is a presentation of work on a distributed processing computing environment.

CFD Analysis of Emissions for a Candidate N+3 Combustor

NASA Technical Reports Server (NTRS)

Ajmani, Kumud

2015-01-01

An effort was undertaken to analyze the performance of a model Lean-Direct Injection (LDI) combustor designed to meet emissions and performance goals for NASA's N+3 program. Computational predictions of Emissions Index (EINOx) and combustor exit temperature were obtained for operation at typical power conditions expected of a small-core, high pressure-ratio (greater than 50), high T3 inlet temperature (greater than 950K) N+3 combustor. Reacting-flow computations were performed with the National Combustion Code (NCC) for a model N+3 LDI combustor, which consisted of a nine-element LDI flame-tube derived from a previous generation (N+2) thirteen-element LDI design. A consistent approach to mesh-optimization, spraymodeling and kinetics-modeling was used, in order to leverage the lessons learned from previous N+2 flame-tube analysis with the NCC. The NCC predictions for the current, non-optimized N+3 combustor operating indicated a 74% increase in NOx emissions as compared to that of the emissions-optimized, parent N+2 LDI combustor.

CFD Analysis of Emissions for a Candidate N+3 Combustor

NASA Technical Reports Server (NTRS)

Ajmani, Kumud

2015-01-01

An effort was undertaken to analyze the performance of a model Lean-Direct Injection (LDI) combustor designed to meet emissions and performance goals for NASA's N+3 program. Computational predictions of Emissions Index (EINOx) and combustor exit temperature were obtained for operation at typical power conditions expected of a small-core, high pressure-ratio (greater than 50), high T3 inlet temperature (greater than 950K) N+3 combustor. Reacting-flow computations were performed with the National Combustion Code (NCC) for a model N+3 LDI combustor, which consisted of a nine-element LDI flame-tube derived from a previous generation (N+2) thirteen-element LDI design. A consistent approach to mesh-optimization, spray-modeling and kinetics-modeling was used, in order to leverage the lessons learned from previous N+2 flame-tube analysis with the NCC. The NCC predictions for the current, non-optimized N+3 combustor operating indicated a 74% increase in NOx emissions as compared to that of the emissions-optimized, parent N+2 LDI combustor.

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 hadron-nucleus collision event generator for simulations at intermediate energies

NASA Astrophysics Data System (ADS)

Ackerstaff, K.; Bisplinghoff, J.; Bollmann, R.; Cloth, P.; Diehl, O.; Dohrmann, F.; Drüke, V.; Eisenhardt, S.; Engelhardt, H. P.; Ernst, J.; Eversheim, P. D.; Filges, D.; Fritz, S.; Gasthuber, M.; Gebel, R.; Greiff, J.; Gross, A.; Gross-Hardt, R.; Hinterberger, F.; Jahn, R.; Lahr, U.; Langkau, R.; Lippert, G.; Maschuw, R.; Mayer-Kuckuk, T.; Mertler, G.; Metsch, B.; Mosel, F.; Paetz gen. Schieck, H.; Petry, H. R.; Prasuhn, D.; von Przewoski, B.; Rohdjeß, H.; Rosendaal, D.; Roß, U.; von Rossen, P.; Scheid, H.; Schirm, N.; Schulz-Rojahn, M.; Schwandt, F.; Scobel, W.; Sterzenbach, G.; Theis, D.; Weber, J.; Wellinghausen, A.; Wiedmann, W.; Woller, K.; Ziegler, R.; EDDA-Collaboration

2002-10-01

Several available codes for hadronic event generation and shower simulation are discussed and their predictions are compared to experimental data in order to obtain a satisfactory description of hadronic processes in Monte Carlo studies of detector systems for medium energy experiments. The most reasonable description is found for the intra-nuclear-cascade (INC) model of Bertini which employs microscopic description of the INC, taking into account elastic and inelastic pion-nucleon and nucleon-nucleon scattering. The isobar model of Sternheimer and Lindenbaum is used to simulate the inelastic elementary collisions inside the nucleus via formation and decay of the Δ33-resonance which, however, limits the model at higher energies. To overcome this limitation, the INC model has been extended by using the resonance model of the HADRIN code, considering all resonances in elementary collisions contributing more than 2% to the total cross-section up to kinetic energies of 5 GeV. In addition, angular distributions based on phase shift analysis are used for elastic nucleon-nucleon as well as elastic and charge exchange pion-nucleon scattering. Also kaons and antinucleons can be treated as projectiles. Good agreement with experimental data is found predominantly for lower projectile energies, i.e. in the regime of the Bertini code. The original as well as the extended Bertini model have been implemented as shower codes into the high energy detector simulation package GEANT-3.14, allowing now its use also in full Monte Carlo studies of detector systems at intermediate energies. The GEANT-3.14 here have been used mainly for its powerful geometry and analysing packages due to the complex EDDA detector system.

From kinetic-structure analysis to engineering crystalline fiber networks in soft materials.

PubMed

Wang, Rong-Yao; Wang, Peng; Li, Jing-Liang; Yuan, Bing; Liu, Yu; Li, Li; Liu, Xiang-Yang

2013-03-07

Understanding the role of kinetics in fiber network microstructure formation is of considerable importance in engineering gel materials to achieve their optimized performances/functionalities. In this work, we present a new approach for kinetic-structure analysis for fibrous gel materials. In this method, kinetic data is acquired using a rheology technique and is analyzed in terms of an extended Dickinson model in which the scaling behaviors of dynamic rheological properties in the gelation process are taken into account. It enables us to extract the structural parameter, i.e. the fractal dimension, of a fibrous gel from the dynamic rheological measurement of the gelation process, and to establish the kinetic-structure relationship suitable for both dilute and concentrated gelling systems. In comparison to the fractal analysis method reported in a previous study, our method is advantageous due to its general validity for a wide range of fractal structures of fibrous gels, from a highly compact network of the spherulitic domains to an open fibrous network structure. With such a kinetic-structure analysis, we can gain a quantitative understanding of the role of kinetic control in engineering the microstructure of the fiber network in gel materials.

Properties of laser-produced GaAs plasmas measured from highly resolved X-ray line shapes and ratios

NASA Astrophysics Data System (ADS)

Seely, J. F.; Fein, J.; Manuel, M.; Keiter, P.; Drake, P.; Kuranz, C.; Belancourt, Patrick; Ralchenko, Yu.; Hudson, L.; Feldman, U.

2018-03-01

The properties of hot, dense plasmas generated by the irradiation of GaAs targets by the Titan laser at Lawrence Livermore National Laboratory were determined by the analysis of high resolution K shell spectra in the 9 keV to 11 keV range. The laser parameters, such as relatively long pulse duration and large focal spot, were chosen to produce a steady-state plasma with minimal edge gradients, and the time-integrated spectra were compared to non-LTE steady state spectrum simulations using the FLYCHK and NOMAD codes. The bulk plasma streaming velocity was measured from the energy shifts of the Ga He-like transitions and Li-like dielectronic satellites. The electron density and the electron energy distribution, both the thermal and the hot non-thermal components, were determined from the spectral line ratios. After accounting for the spectral line broadening contributions, the plasma turbulent motion was measured from the residual line widths. The ionization balance was determined from the ratios of the He-like through F-like spectral features. The detailed comparison of the experimental Ga spectrum and the spectrum simulated by the FLYCHK code indicates two significant discrepancies, the transition energy of a Li-like dielectronic satellite (designated t) and the calculated intensity of a He-like line (x), that should lead to improvements in the kinetics codes used to simulate the X-ray spectra from highly-charged ions.

Kinetic analysis of a Michaelis-Menten mechanism in which the enzyme is unstable.

PubMed Central

Garrido-del Solo, C; García-Cánovas, F; Havsteen, B H; Varón-Castellanos, R

1993-01-01

A kinetic analysis of the Michaelis-Menten mechanism is made for the cases in which the free enzyme, or the enzyme-substrate complex, or both, are unstable, either spontaneously or as a result of the addition of a reagent. The explicit time-course equations of all of the species involved has been derived under conditions of limiting enzyme concentration. The validity of these equations has been checked by using numerical simulations. An experimental design and a kinetic data analysis allowing the evaluation of the parameters and kinetic constants are recommended. PMID:8373361

Species and temperature measurements of methane oxidation in a nanosecond repetitively pulsed discharge

PubMed Central

Lefkowitz, Joseph K; Guo, Peng; Rousso, Aric; Ju, Yiguang

2015-01-01

Speciation and temperature measurements of methane oxidation during a nanosecond repetitively pulsed discharge in a low-temperature flow reactor have been performed. Measurements of temperature and formaldehyde during a burst of pulses were made on a time-dependent basis using tunable diode laser absorption spectroscopy, and measurements of all other major stable species were made downstream of a continuously pulsed discharge using gas chromatography. The major species for a stoichiometric methane/oxygen/helium mixture with 75% dilution are H2O, CO, CO2, H2, CH2O, CH3OH, C2H6, C2H4 and C2H2. A modelling tool to simulate homogeneous plasma combustion kinetics is assembled by combining the ZDPlasKin and CHEMKIN codes. In addition, a kinetic model for plasma-assisted combustion (HP-Mech/plasma) of methane, oxygen and helium mixtures has been assembled to simulate the measurements. Predictions can accurately capture reactant consumption as well as production of the major product species. However, significant disagreement is found for minor species, particularly CH2O and CH3OH. Further analysis revealed that the plasma-activated low-temperature oxidation pathways, particularly those involving CH3O2 radical reactions and methane reactions with O(1D), are responsible for this disagreement. PMID:26170433

Cross-bridge kinetics of fast and slow fibres of cat jaw and limb muscles: correlations with myosin subunit composition.

PubMed

Hoh, Joseph F Y; Li, Zhao-Bo; Qin, Han; Hsu, Michael K H; Rossmanith, Gunther H

2007-01-01

Mechanical properties of the jaw-closing muscles of the cat are poorly understood. These muscles are known to differ in myosin and fibre type compositions from limb muscles. This work aims to correlate mechanical properties of single fibres in cat jaw and limb muscles with their myosin subunit compositions. The stiffness minimum frequency, f(min), which reflects isometric cross-bridge kinetics, was measured in Ca(2+)-activated glycerinated fast and slow fibres from cat jaw and limb muscles for temperatures ranging between 15 and 30 degrees C by mechanical perturbation analysis. At 15 degrees C, f(min) was 0.5 Hz for limb-slow fibres, 4-6 Hz for jaw-slow fibres, and 10-13 Hz for limb-fast and jaw-fast fibres. The activation energy for f(min) obtained from the slope of the Arrhenius plot for limb-slow fibres was 30-40% higher than values for the other three types of fibres. SDS-PAGE and western blotting using highly specific antibodies verified that limb-fast fibres contained IIA or IIX myosin heavy chain (MyHC). Jaw-fast fibres expressed masticatory MyHC while both jaw-fast and jaw-slow fibres expressed masticatory myosin light chains (MLCs). The nucleotide sequences of the 3' ends of the slow MyHC cDNAs isolated from cat masseter and soleus cDNA libraries showed identical coding and 3'-untranslated regions, suggesting that jaw-slow and limb-slow fibres express the same slow MyHC gene. We conclude that the isometric cross-bridge cycling kinetics of jaw-fast and limb-fast fibres detected by f(min) are indistinguishable in spite of differences in MyHC and light chain compositions. However, jaw-slow fibres, in which the same slow MyHCs are found in combination with MLCs of the jaw type, show enhanced cross-bridge cycling kinetics and reduced activation energy for cross-bridge detachment.

Experimental and computational study of methane counterflow diffusion flames perturbed by trace amounts of either jet fuel or a 6-component surrogate under non-sooting conditions

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

Bufferand, H.; Tosatto, L.; La Mantia, B.

2009-08-15

The chemical structure of a methane counterflow diffusion flame and of the same flame doped with 1000 ppm (molar) of either jet fuel or a 6-component jet fuel surrogate was analyzed experimentally, by gas sampling via quartz microprobes and subsequent GC/MS analysis, and computationally using a semi-detailed kinetic mechanism for the surrogate blend. Conditions were chosen to ensure that all three flames were non-sooting, with identical temperature profiles and stoichiometric mixture fraction, through a judicious selection of feed stream composition and strain rate. The experimental dataset provides a glimpse of the pyrolysis and oxidation behavior of jet fuel in amore » diffusion flame. The jet fuel initial oxidation is consistent with anticipated chemical kinetic behavior, based on thermal decomposition of large alkanes to smaller and smaller fragments and the survival of ring-stabilized aromatics at higher temperatures. The 6-component surrogate captures the same trend correctly, but the agreement is not quantitative with respect to some of the aromatics such as benzene and toluene. Various alkanes, alkenes and aromatics among the jet fuel components are either only qualitatively characterized or could not be identified, because of the presence of many isomers and overlapping spectra in the chromatogram, leaving 80% of the carbon from the jet fuel unaccounted for in the early pyrolysis history of the parent fuel. Computationally, the one-dimensional code adopted a semi-detailed kinetic mechanism for the surrogate blend that is based on an existing hierarchically constructed kinetic model for alkanes and simple aromatics, extended to account for the presence of tetralin and methylcyclohexane as reference fuels. The computational results are in reasonably good agreement with the experimental ones for the surrogate behavior, with the greatest discrepancy in the concentrations of aromatics and ethylene. (author)« less

Numerical simulation of the kinetic effects in the solar wind

NASA Astrophysics Data System (ADS)

Sokolov, I.; Toth, G.; Gombosi, T. I.

2017-12-01

Global numerical simulations of the solar wind are usually based on the ideal or resistive MagnetoHydroDynamics (MHD) equations. Within a framework of MHD the electric field is assumed to vanish in the co-moving frame of reference (ideal MHD) or to obey a simple and non-physical scalar Ohm's law (resistive MHD). The Maxwellian distribution functions are assumed, the electron and ion temperatures may be different. Non-disversive MHD waves can be present in this numerical model. The averaged equations for MHD turbulence may be included as well as the energy and momentum exchange between the turbulent and regular motion. With the use of explicit numerical scheme, the time step is controlled by the MHD wave propagtion time across the numerical cell (the CFL condition) More refined approach includes the Hall effect vie the generalized Ohm's law. The Lorentz force acting on light electrons is assumed to vanish, which gives the expression for local electric field in terms of the total electric current, the ion current as well as the electron pressure gradient and magnetic field. The waves (whistlers, ion-cyclotron waves etc) aquire dispersion and the short-wavelength perturbations propagate with elevated speed thus strengthening the CFL condition. If the grid size is sufficiently small to resolve ion skindepth scale, then the timestep is much shorter than the ion gyration period. The next natural step is to use hybrid code to resolve the ion kinetic effects. The hybrid numerical scheme employs the same generalized Ohm's law as Hall MHD and suffers from the same constraint on the time step while solving evolution of the electromagnetic field. The important distiction, however, is that by sloving particle motion for ions we can achieve more detailed description of the kinetic effect without significant degrade in the computational efficiency, because the time-step is sufficient to resolve the particle gyration. We present the fisrt numerical results from coupled BATS-R-US+ALTOR code as applied to kinetic simulations of the solar wind.

Multi-Fluid Moment Simulations of Ganymede using the Next-Generation OpenGGCM

NASA Astrophysics Data System (ADS)

Wang, L.; Germaschewski, K.; Hakim, A.; Bhattacharjee, A.; Raeder, J.

2015-12-01

We coupled the multi-fluid moment code Gkeyll[1,2] to the next-generation OpenGGCM[3], and studied the reconnection dynamics at the Ganymede. This work is part of our effort to tackle the grand challenge of integrating kinetic effects into global fluid models. The multi-fluid moment model integrates kinetic effects in that it can capture crucial kinetic physics like pressure tensor effects by evolving moments of the Vlasov equations for each species. This approach has advantages over previous models: desired kinetic effects, together with other important effects like the Hall effect, are self-consistently embedded in the moment equations, and can be efficiently implemented, while not suffering from severe time-step restriction due to plasma oscillation nor artificial whistler modes. This model also handles multiple ion species naturally, which opens up opportunties in investigating the role of oxygen in magnetospheric reconnection and improved coupling to ionosphere models. In this work, the multi-fluid moment solver in Gkeyll was wrapped as a time-stepping module for the high performance, highly flexible next-generation OpenGGCM. Gkeyll is only used to provide the local plasma solver, while computational aspects like parallelization and boundary conditions are handled entirely by OpenGGCM, including interfacing to other models like ionospheric boundary conditions provided by coupling with CTIM [3]. The coupled code is used to study the dynamics near Ganymede, and the results are compared with MHD and Hall MHD results by Dorelli et al. [4]. Hakim, A. (2008). Journal of Fusion Energy, 27, 36-43. Hakim, A., Loverich, J., & Shumlak, U. (2006). Journal of Computational Physics, 219, 418-442. Raeder, J., Larson, D., Li, W., Kepko, E. L., & Fuller-Rowell, T. (2008). Space Science Reviews, 141(1-4), 535-555. Dorelli, J. C., Glocer, A., Collinson, G., & Tóth, G. (2015). Journal of Geophysical Research: Space Physics, 120.

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.

Effects of residual kinetic energy on yield degradation and ion temperature asymmetries in inertial confinement fusion implosions

DOE PAGES

Woo, K. M.; Betti, R.; Shvarts, D.; ...

2018-05-09

Tmore » he study of Rayleigh–aylor instability in the deceleration phase of inertial confinement fusion implosions is carried out using the three-dimensional (3-D) radiation-hydrodynamic Eulerian parallel code DEC3D. In this paper, we show that the yield-over-clean is a strong function of the residual kinetic energy (RKE) for low modes. Our analytical models indicate that the behavior of larger hot-spot volumes observed in low modes and the consequential pressure degradation can be explained in terms of increasing the RKE. hese results are derived using a simple adiabatic implosion model of the deceleration phase as well as through an extensive set of 3-D single-mode simulations using the code DEC3D. he effect of the bulk velocity broadening on ion temperature asymmetries is analyzed for different mode numbers ℓ = 1 -12. he jet observed in low mode ℓ = 1 is shown to cause the largest ion temperature variation in the mode spectrum. Finally, the vortices of high modes within the cold bubbles are shown to cause lower ion temperature variations than low modes.« less

Effects of residual kinetic energy on yield degradation and ion temperature asymmetries in inertial confinement fusion implosions

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

Woo, K. M.; Betti, R.; Shvarts, D.

Tmore » he study of Rayleigh–aylor instability in the deceleration phase of inertial confinement fusion implosions is carried out using the three-dimensional (3-D) radiation-hydrodynamic Eulerian parallel code DEC3D. In this paper, we show that the yield-over-clean is a strong function of the residual kinetic energy (RKE) for low modes. Our analytical models indicate that the behavior of larger hot-spot volumes observed in low modes and the consequential pressure degradation can be explained in terms of increasing the RKE. hese results are derived using a simple adiabatic implosion model of the deceleration phase as well as through an extensive set of 3-D single-mode simulations using the code DEC3D. he effect of the bulk velocity broadening on ion temperature asymmetries is analyzed for different mode numbers ℓ = 1 -12. he jet observed in low mode ℓ = 1 is shown to cause the largest ion temperature variation in the mode spectrum. Finally, the vortices of high modes within the cold bubbles are shown to cause lower ion temperature variations than low modes.« less

Neoclassical impurity transport in stellarator geometry

NASA Astrophysics Data System (ADS)

García-Regaña, J. M.; Beidler, C. D.; Kleiber, R.; Turkin, Y.; Maaßberg, H.; Helander, P.; Kauffmann, K.

2012-03-01

The appearance of a (neoclassical) inward radial electric field in stellarators is known to cause, under certain plasma conditions, the accumulation of impurities in the core, and sometimes the subsequent plasma radiative collapse. Quantitatively neoclassical theory has barely covered the impurity transport due to the conventional neglect of the assumed first order electrostatic potential and density, φ1 and n1 respectively, in the drift kinetic ordering. This practice, which ignores the fulfilment of the quasi-neutrality condition, carries intrinsically the assumption Z|e|φ1/kBT1, with Z the atomic number, |e| the unit charge, kB the Boltzmann constant and T the temperature. This inequality, valid for the bulk plasma, is violated by high Z impurities. In this work the δf PIC Monte Carlo code EUTERPE [1] together with the GSRAKE code [2] are used to obtain the first numerical output of neoclassical impurity dynamics retaining φ1 and n1 in the drift kinetic equation. The case of the LHD stellarator is considered.[4pt] [1] V. Kornilov et al, Nucl. Fusion 45 238, 2005.[0pt] [2] D. Beidler and W. D. D'haeseleer, Plasma Phys. Control. Fusion 37 463, 1995.

A Kinetics Model for KrF Laser Amplifiers

NASA Astrophysics Data System (ADS)

Giuliani, J. L.; Kepple, P.; Lehmberg, R.; Obenschain, S. P.; Petrov, G.

1999-11-01

A computer kinetics code has been developed to model the temporal and spatial behavior of an e-beam pumped KrF laser amplifier. The deposition of the primary beam electrons is assumed to be spatially uniform and the energy distribution function of the nascent electron population is calculated to be near Maxwellian below 10 eV. For an initial Kr/Ar/F2 composition, the code calculates the densities of 24 species subject to over 100 reactions with 1-D spatial resolution (typically 16 zones) along the longitudinal lasing axis. Enthalpy accounting for each process is performed to partition the energy into internal, thermal, and radiative components. The electron as well as the heavy particle temperatures are followed for energy conservation and excitation rates. Transport of the lasing photons is performed along the axis on a dense subgrid using the method of characteristics. Amplified spontaneous emission is calculated using a discrete ordinates approach and includes contributions to the local intensity from the whole amplifier volume. Specular reflection off side walls and the rear mirror are included. Results of the model will be compared with data from the NRL NIKE laser and other published results.

Kinetic Modeling of Ultraintense X-Ray Laser-Matter Interactions

NASA Astrophysics Data System (ADS)

Royle, Ryan; Sentoku, Yasuhiko; Mancini, Roberto; Johzaki, Tomoyuki

2015-11-01

High-intensity XFELs have become a novel way of creating and studying hot dense plasmas. The LCLS at Stanford can deliver a millijoule of energy with more than 1012 photons in a ~ 100 femtosecond pulse. By tightly focusing the beam to a micron-scale spot size, the XFEL can be intensified to more than 1018 W/cm2, making it possible to heat solid matter isochorically beyond a million degrees (>100 eV). Such extreme states of matter are of considerable interest due to their relevance to astrophysical plasmas. Additionally, they will allow novel ways of studying equation-of-state and opacity physics under Gbar pressure and strong fields. Photoionization is the dominant x-ray absorption mechanism and triggers the heating processes. A photoionization model that takes into account the subshell cross-sections has been developed in a kinetic plasma simulation code, PICLS, that solves the x-ray transport self-consistently. The XFEL-matter interaction with several elements, including solid carbon, aluminum, and iron, is studied with the code, and the results are compared with recent LCLS experiments. This work was supported by the DOE/OFES under Contract No. DE-SC0008827.

Characterization of open-cycle coal-fired MHD generators. Quarterly technical summary report No. 6, October 1--December 31, 1977. [PACKAGE code

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

Kolb, C.E.; Yousefian, V.; Wormhoudt, J.

1978-01-30

Research has included theoretical modeling of important plasma chemical effects such as: conductivity reductions due to condensed slag/electron interactions; conductivity and generator efficiency reductions due to the formation of slag-related negative ion species; and the loss of alkali seed due to chemical combination with condensed slag. A summary of the major conclusions in each of these areas is presented. A major output of the modeling effort has been the development of an MHD plasma chemistry core flow model. This model has been formulated into a computer program designated the PACKAGE code (Plasma Analysis, Chemical Kinetics, And Generator Efficiency). The PACKAGEmore » code is designed to calculate the effect of coal rank, ash percentage, ash composition, air preheat temperatures, equivalence ratio, and various generator channel parameters on the overall efficiency of open-cycle, coal-fired MHD generators. A complete description of the PACKAGE code and a preliminary version of the PACKAGE user's manual are included. A laboratory measurements program involving direct, mass spectrometric sampling of the positive and negative ions formed in a one atmosphere coal combustion plasma was also completed during the contract's initial phase. The relative ion concentrations formed in a plasma due to the methane augmented combustion of pulverized Montana Rosebud coal with potassium carbonate seed and preheated air are summarized. Positive ions measured include K/sup +/, KO/sup +/, Na/sup +/, Rb/sup +/, Cs/sup +/, and CsO/sup +/, while negative ions identified include PO/sub 3//sup -/, PO/sub 2//sup -/, BO/sub 2//sup -/, OH/sup -/, SH/sup -/, and probably HCrO/sub 3/, HMoO/sub 4//sup -/, and HWO/sub 3//sup -/. Comparison of the measurements with PACKAGE code predictions are presented. Preliminary design considerations for a mass spectrometric sampling probe capable of characterizing coal combustion plasmas from full scale combustors and flow trains are presented and discussed.« less

Multi-scale approach to the modeling of fission gas discharge during hypothetical loss-of-flow accident in gen-IV sodium fast reactor

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

Behafarid, F.; Shaver, D. R.; Bolotnov, I. A.

The required technological and safety standards for future Gen IV Reactors can only be achieved if advanced simulation capabilities become available, which combine high performance computing with the necessary level of modeling detail and high accuracy of predictions. The purpose of this paper is to present new results of multi-scale three-dimensional (3D) simulations of the inter-related phenomena, which occur as a result of fuel element heat-up and cladding failure, including the injection of a jet of gaseous fission products into a partially blocked Sodium Fast Reactor (SFR) coolant channel, and gas/molten sodium transport along the coolant channels. The computational approachmore » to the analysis of the overall accident scenario is based on using two different inter-communicating computational multiphase fluid dynamics (CMFD) codes: a CFD code, PHASTA, and a RANS code, NPHASE-CMFD. Using the geometry and time history of cladding failure and the gas injection rate, direct numerical simulations (DNS), combined with the Level Set method, of two-phase turbulent flow have been performed by the PHASTA code. The model allows one to track the evolution of gas/liquid interfaces at a centimeter scale. The simulated phenomena include the formation and breakup of the jet of fission products injected into the liquid sodium coolant. The PHASTA outflow has been averaged over time to obtain mean phasic velocities and volumetric concentrations, as well as the liquid turbulent kinetic energy and turbulence dissipation rate, all of which have served as the input to the core-scale simulations using the NPHASE-CMFD code. A sliding window time averaging has been used to capture mean flow parameters for transient cases. The results presented in the paper include testing and validation of the proposed models, as well the predictions of fission-gas/liquid-sodium transport along a multi-rod fuel assembly of SFR during a partial loss-of-flow accident. (authors)« less

CFD-Based Design of a Filming Injector for N+3 Combustors

NASA Technical Reports Server (NTRS)

Ajmani, Kumud; Mongia, Hukam; Lee, Phil

2016-01-01

An effort was undertaken to perform CFD analysis of fluid flow in Lean-Direct Injection (LDI) combustors with axial swirl-venturi elements coupled with a new fuel-filming injector design for next-generation N+3 combustors. The National Combustion Code (NCC) was used to perform non-reacting and two-phase reacting flow computations on a N+3 injector configuration, in a single-element and a five-element injector array. All computations were performed with a consistent approach towards mesh-generation, spray-, ignition- and kinetics-modeling with the NCC. Computational predictions of the aerodynamics of the injector were used to arrive at an optimal injector design that met effective area, aerodynamics, and fuel-air mixing criteria. LDI-3 emissions (EINOx, EICO and UHC) were compared with the previous generation LDI-2 combustor experimental data at representative engine cycle conditions.

Coalescence of two current loops with a kink instability simulated by a three-dimensional electromagnetic particle code

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Sakai, J.-I.; Zhao, Jie; Neubert, T.; Buneman, Oscar

1994-01-01

We have studied the dynamics of a coalescence of current loops using three-dimensional electromagnetic (EM) particle simulation code. Our focus is the investigation of such kinetic processes as energy trasnfer, heating particles, and electromagnetic emissions associated with a current loop coalescence which cannot be studied by MHD simulations. First, the two loops undergo a pinching oscillation due to a pressure imbalance between the inside and outside of the current loop. During the pinching oscillation, a kinetic kink instability is excited and electrons in the loops are heated perpendicularly to an ambient magnetic field. Next, the two current loops collide and coalesce, while at the same time a helical structure grows further. Subsequently, the perturbed current, which is due to these helically bunched electrons, can drive a whistler instability. It should be noted in this case that the whistler wave is excited by the kinetic kink instability and not a beam instability. After the coalescence of two helical loops, tilting motions can be observed in the direction of left-hand rotation, and the helical structure will relax resulting in strong plasma heating mostly in the direction perpendicular to the ambient magnetic field. It is also shown that high-frequency electromagnetic waves can be emitted from the region where the two loops coalesce and propagate strongly in the direction of the electron drift velocity. These processes may be important in understanding heating mechansims for coronal loops as well as radio wave emission mechanisms from active regions of solar plasmas.

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

Automated analysis of information processing, kinetic independence and modular architecture in biochemical networks using MIDIA.

PubMed

Bowsher, Clive G

2011-02-15

Understanding the encoding and propagation of information by biochemical reaction networks and the relationship of such information processing properties to modular network structure is of fundamental importance in the study of cell signalling and regulation. However, a rigorous, automated approach for general biochemical networks has not been available, and high-throughput analysis has therefore been out of reach. Modularization Identification by Dynamic Independence Algorithms (MIDIA) is a user-friendly, extensible R package that performs automated analysis of how information is processed by biochemical networks. An important component is the algorithm's ability to identify exact network decompositions based on both the mass action kinetics and informational properties of the network. These modularizations are visualized using a tree structure from which important dynamic conditional independence properties can be directly read. Only partial stoichiometric information needs to be used as input to MIDIA, and neither simulations nor knowledge of rate parameters are required. When applied to a signalling network, for example, the method identifies the routes and species involved in the sequential propagation of information between its multiple inputs and outputs. These routes correspond to the relevant paths in the tree structure and may be further visualized using the Input-Output Path Matrix tool. MIDIA remains computationally feasible for the largest network reconstructions currently available and is straightforward to use with models written in Systems Biology Markup Language (SBML). The package is distributed under the GNU General Public License and is available, together with a link to browsable Supplementary Material, at http://code.google.com/p/midia. Further information is at www.maths.bris.ac.uk/~macgb/Software.html.

Kinetic Analysis for Macrocyclizations Involving Anionic Template at the Transition State

PubMed Central

Martí-Centelles, Vicente; Burguete, M. Isabel; Luis, Santiago V.

2012-01-01

Several kinetic models for the macrocyclization of a C2 pseudopeptide with a dihalide through a SN2 reaction have been developed. These models not only focus on the kinetic analysis of the main macrocyclization reaction, but also consider the competitive oligomerization/polymerization processes yielding undesired oligomeric/polymeric byproducts. The effect of anions has also been included in the kinetic models, as they can act as catalytic templates in the transition state reducing and stabilizing the transition state. The corresponding differential equation systems for each kinetic model can be solved numerically. Through a comprehensive analysis of these results, it is possible to obtain a better understanding of the different parameters that are involved in the macrocyclization reaction mechanism and to develop strategies for the optimization of the desired processes. PMID:22666148

Comparative kinetic analysis on thermal degradation of some cephalosporins using TG and DSC data

PubMed Central

2013-01-01

Background The thermal decomposition of cephalexine, cefadroxil and cefoperazone under non-isothermal conditions using the TG, respectively DSC methods, was studied. In case of TG, a hyphenated technique, including EGA, was used. Results The kinetic analysis was performed using the TG and DSC data in air for the first step of cephalosporin’s decomposition at four heating rates. The both TG and DSC data were processed according to an appropriate strategy to the following kinetic methods: Kissinger-Akahira-Sunose, Friedman, and NPK, in order to obtain realistic kinetic parameters, even if the decomposition process is a complex one. The EGA data offer some valuable indications about a possible decomposition mechanism. The obtained data indicate a rather good agreement between the activation energy’s values obtained by different methods, whereas the EGA data and the chemical structures give a possible explanation of the observed differences on the thermal stability. A complete kinetic analysis needs a data processing strategy using two or more methods, but the kinetic methods must also be applied to the different types of experimental data (TG and DSC). Conclusion The simultaneous use of DSC and TG data for the kinetic analysis coupled with evolved gas analysis (EGA) provided us a more complete picture of the degradation of the three cephalosporins. It was possible to estimate kinetic parameters by using three different kinetic methods and this allowed us to compare the Ea values obtained from different experimental data, TG and DSC. The thermodegradation being a complex process, the both differential and integral methods based on the single step hypothesis are inadequate for obtaining believable kinetic parameters. Only the modified NPK method allowed an objective separation of the temperature, respective conversion influence on the reaction rate and in the same time to ascertain the existence of two simultaneous steps. PMID:23594763

Plasma kinetic effects on atomistic mix in one dimension and at structured interfaces (II)

NASA Astrophysics Data System (ADS)

Albright, Brian; Yin, Lin; Cooley, James; Haack, Jeffrey; Douglas, Melissa

2017-10-01

The Marble campaign seeks to develop a platform for studying mix evolution in turbulent, inhomogeneous, high-energy-density plasmas at the NIF. Marble capsules contain engineered CD foams, the pores of which are filled with hydrogen and tritium. During implosion, hydrodynamic stirring and plasma diffusivity mix tritium fuel into the surrounding CD plasma, leading to both DD and DT fusion neutron production. In this presentation, building upon prior work, kinetic particle-in-cell simulations using the VPIC code are used to examine kinetic effects on thermonuclear burn in Marble-like settings. Departures from Maxwellian distributions are observed near the interface and TN burn rates and inferred temperatures from synthetic neutron time of flight diagnostics are compared with those from treating the background species as Maxwellian. Work performed under the auspices of the U.S. DOE by the Los Alamos National Security, LLC Los Alamos National Laboratory and supported by the ASC and Science programs.

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.

Multi-GPU unsteady 2D flow simulation coupled with a state-to-state chemical kinetics

NASA Astrophysics Data System (ADS)

Tuttafesta, Michele; Pascazio, Giuseppe; Colonna, Gianpiero

2016-10-01

In this work we are presenting a GPU version of a CFD code for high enthalpy reacting flow, using the state-to-state approach. In supersonic and hypersonic flows, thermal and chemical non-equilibrium is one of the fundamental aspects that must be taken into account for the accurate characterization of the plasma and state-to-state kinetics is the most accurate approach used for this kind of problems. This model consists in writing a continuity equation for the population of each vibrational level of the molecules in the mixture, determining at the same time the species densities and the distribution of the population in internal levels. An explicit scheme is employed here to integrate the governing equations, so as to exploit the GPU structure and obtain an efficient algorithm. The best performances are obtained for reacting flows in state-to-state approach, reaching speedups of the order of 100, thanks to the use of an operator splitting scheme for the kinetics equations.

Advances in continuum kinetic and gyrokinetic simulations of turbulence on open-field line geometries

NASA Astrophysics Data System (ADS)

Hakim, Ammar; Shi, Eric; Juno, James; Bernard, Tess; Hammett, Greg

2017-10-01

For weakly collisional (or collisionless) plasmas, kinetic effects are required to capture the physics of micro-turbulence. We have implemented solvers for kinetic and gyrokinetic equations in the computational plasma physics framework, Gkeyll. We use a version of discontinuous Galerkin scheme that conserves energy exactly. Plasma sheaths are modeled with novel boundary conditions. Positivity of distribution functions is maintained via a reconstruction method, allowing robust simulations that continue to conserve energy even with positivity limiters. We have performed a large number of benchmarks, verifying the accuracy and robustness of our code. We demonstrate the application of our algorithm to two classes of problems (a) Vlasov-Maxwell simulations of turbulence in a magnetized plasma, applicable to space plasmas; (b) Gyrokinetic simulations of turbulence in open-field-line geometries, applicable to laboratory plasmas. Supported by the Max-Planck/Princeton Center for Plasma Physics, the SciDAC Center for the Study of Plasma Microturbulence, and DOE Contract DE-AC02-09CH11466.

A PICKSC Science Gateway for enabling the common plasma physicist to run kinetic software

NASA Astrophysics Data System (ADS)

Hu, Q.; Winjum, B. J.; Zonca, A.; Youn, C.; Tsung, F. S.; Mori, W. B.

2017-10-01

Computer simulations offer tremendous opportunities for studying plasmas, ranging from simulations for students that illuminate fundamental educational concepts to research-level simulations that advance scientific knowledge. Nevertheless, there is a significant hurdle to using simulation tools. Users must navigate codes and software libraries, determine how to wrangle output into meaningful plots, and oftentimes confront a significant cyberinfrastructure with powerful computational resources. Science gateways offer a Web-based environment to run simulations without needing to learn or manage the underlying software and computing cyberinfrastructure. We discuss our progress on creating a Science Gateway for the Particle-in-Cell and Kinetic Simulation Software Center that enables users to easily run and analyze kinetic simulations with our software. We envision that this technology could benefit a wide range of plasma physicists, both in the use of our simulation tools as well as in its adaptation for running other plasma simulation software. Supported by NSF under Grant ACI-1339893 and by the UCLA Institute for Digital Research and Education.

NIMROD modeling of poloidal flow damping in tokamaks using kinetic closures

NASA Astrophysics Data System (ADS)

Jepson, J. R.; Hegna, C. C.; Held, E. D.

2017-10-01

Calculations of poloidal flow damping in a tokamak are undertaken using two different implementations of the ion drift kinetic equation (DKE) in the extended MHD code NIMROD. The first approach is hybrid fluid/kinetic and uses a Chapman Enskog-like (CEL) Ansatz. Closure of the evolving lower-order fluid moment equations for n, V , and T is provided by solutions to the ion CEL-DKE written in the macroscopic flow reference frame. The second implementation solves the DKE using a delta-f approach. Here, the delta-f distribution describes all of the information beyond a static, lowest-order Maxwellian. We compare the efficiency and accuracy of these two approaches for a simple initial value problem that monitors the relaxation of the poloidal flow profile in high- and low-aspect-ratio tokamak geometry. The computation results are compared against analytic predictions of time dependent closures for the parallel viscous force. Supported by DoE Grants DE-FG02-86ER53218 and DE-FG02-04ER54746.

The ePLAS code for Ignition Studies

NASA Astrophysics Data System (ADS)

Faehl, R. J.; Mason, R. J.; Kirkpatrick, R. C.

2012-10-01

The ePLAS code is a multi-fluid/PIC hybrid developing self-consistent E & B-fields by the Implicit Moment Method for stable calculations of high density plasma problems with voids on the electron Courant time scale. See: http://www.researchapplicationscorp.com. Here, we outline typical applications to: 1) short pulse driven electron transport along void (or high Z) insulated wires, and 2) the 2D development of shock ignition pressure peaks with B-fields. We outline the code's recent inclusion of SESAME EOS data, a DT/DD burn capability, a new option for K-alpha imaging of modeling output, and demonstrate a foil expansion tracked with either fluid or particle ions. Also, we describe a new super-hybrid extension of our implicit solver that permits full target dynamics studies on the ion Courant scale. Finally, we will touch on the very recent application of ePLAS to possible non-local/kinetic hydro effects NIF capsules.

Modeling low-temperature geochemical processes: Chapter 2

USGS Publications Warehouse

Nordstrom, D. Kirk; Campbell, Kate M.

2014-01-01

This chapter provides an overview of geochemical modeling that applies to water–rock interactions under ambient conditions of temperature and pressure. Topics include modeling definitions, historical background, issues of activity coefficients, popular codes and databases, examples of modeling common types of water–rock interactions, and issues of model reliability. Examples include speciation, microbial redox kinetics and ferrous iron oxidation, calcite dissolution, pyrite oxidation, combined pyrite and calcite dissolution, dedolomitization, seawater–carbonate groundwater mixing, reactive-transport modeling in streams, modeling catchments, and evaporation of seawater. The chapter emphasizes limitations to geochemical modeling: that a proper understanding and ability to communicate model results well are as important as completing a set of useful modeling computations and that greater sophistication in model and code development is not necessarily an advancement. If the goal is to understand how a particular geochemical system behaves, it is better to collect more field data than rely on computer codes.

Advances in petascale kinetic plasma simulation with VPIC and Roadrunner

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

Bowers, Kevin J; Albright, Brian J; Yin, Lin

2009-01-01

VPIC, a first-principles 3d electromagnetic charge-conserving relativistic kinetic particle-in-cell (PIC) code, was recently adapted to run on Los Alamos's Roadrunner, the first supercomputer to break a petaflop (10{sup 15} floating point operations per second) in the TOP500 supercomputer performance rankings. They give a brief overview of the modeling capabilities and optimization techniques used in VPIC and the computational characteristics of petascale supercomputers like Roadrunner. They then discuss three applications enabled by VPIC's unprecedented performance on Roadrunner: modeling laser plasma interaction in upcoming inertial confinement fusion experiments at the National Ignition Facility (NIF), modeling short pulse laser GeV ion acceleration andmore » modeling reconnection in magnetic confinement fusion experiments.« less

Java Web Simulation (JWS); a web based database of kinetic models.

PubMed

Snoep, J L; Olivier, B G

2002-01-01

Software to make a database of kinetic models accessible via the internet has been developed and a core database has been set up at http://jjj.biochem.sun.ac.za/. This repository of models, available to everyone with internet access, opens a whole new way in which we can make our models public. Via the database, a user can change enzyme parameters and run time simulations or steady state analyses. The interface is user friendly and no additional software is necessary. The database currently contains 10 models, but since the generation of the program code to include new models has largely been automated the addition of new models is straightforward and people are invited to submit their models to be included in the database.

Permeabilization Activated Reduction in Fluorescence (PARF): a novel method to measure kinetics of protein interactions with intracellular structures

PubMed Central

Singh, Pali P.; Hawthorne, Jenci L.; Davis, Christie A.; Quintero, Omar A.

2016-01-01

Understanding kinetic information is fundamental in understanding biological function. Advanced imaging technologies have fostered the development of kinetic analyses in cells. We have developed Permeabilization Activated Reduction in Fluorescence (PARF) analysis for determination of apparent t1/2 and immobile fraction, describing the dissociation of a protein of interest from intracellular structures. To create conditions where dissociation events are observable, cells expressing a fluorescently-tagged protein are permeabilized with digitonin, diluting the unbound protein into the extracellular media. As the media volume is much larger than the cytosolic volume, the concentration of the unbound pool decreases drastically, shifting the system out of equilibrium--favoring dissociation events. Loss of bound protein is observed as loss of fluorescence from intracellular structures and can be fit to an exponential decay. We compared PARF dissociation kinetics with previously published equilibrium kinetics as determined by FRAP. PARF dissociation rates agreed with the equilibrium-based FRAP analysis predictions of the magnitude of those rates. When used to investigate binding kinetics of a panel of cytoskeletal proteins, PARF analysis revealed that filament stabilization resulted in slower fluorescence loss. Additionally, commonly used “general” F-actin labels display differences in kinetic properties, suggesting that not all fluorescently-tagged actin labels interact with the actin network in the same way. We also observed differential dissociation kinetics for GFP-VASP depending on which cellular structure was being labeled. These results demonstrate that PARF analysis of non-equilibrium systems reveals kinetic information without the infrastructure investment required for other quantitative approaches such as FRAP, photoactivation, or in vitro reconstitution assays. PMID:27126922

Observations Regarding Use of Advanced CFD Analysis, Sensitivity Analysis, and Design Codes in MDO

NASA Technical Reports Server (NTRS)

Newman, Perry A.; Hou, Gene J. W.; Taylor, Arthur C., III

1996-01-01

Observations regarding the use of advanced computational fluid dynamics (CFD) analysis, sensitivity analysis (SA), and design codes in gradient-based multidisciplinary design optimization (MDO) reflect our perception of the interactions required of CFD and our experience in recent aerodynamic design optimization studies using CFD. Sample results from these latter studies are summarized for conventional optimization (analysis - SA codes) and simultaneous analysis and design optimization (design code) using both Euler and Navier-Stokes flow approximations. The amount of computational resources required for aerodynamic design using CFD via analysis - SA codes is greater than that required for design codes. Thus, an MDO formulation that utilizes the more efficient design codes where possible is desired. However, in the aerovehicle MDO problem, the various disciplines that are involved have different design points in the flight envelope; therefore, CFD analysis - SA codes are required at the aerodynamic 'off design' points. The suggested MDO formulation is a hybrid multilevel optimization procedure that consists of both multipoint CFD analysis - SA codes and multipoint CFD design codes that perform suboptimizations.

NASA Tech Briefs, October 2005

NASA Technical Reports Server (NTRS)

2005-01-01

Topics covered include: Insect-Inspired Optical-Flow Navigation Sensors; Chemical Sensors Based on Optical Ring Resonators; A Broad-Band Phase-Contrast Wave-Front Sensor; Progress in Insect-Inspired Optical Navigation Sensors; Portable Airborne Laser System Measures Forest-Canopy Height; Deployable Wide-Aperture Array Antennas; Faster Evolution of More Multifunctional Logic Circuits; Video-Camera-Based Position-Measuring System; N-Type delta Doping of High-Purity Silicon Imaging Arrays; Avionics System Architecture Tool; Updated Chemical Kinetics and Sensitivity Analysis Code; Predicting Flutter and Forced Response in Turbomachinery; Upgrades of Two Computer Codes for Analysis of Turbomachinery; Program Facilitates CMMI Appraisals; Grid Visualization Tool; Program Computes Sound Pressures at Rocket Launches; Solar-System Ephemeris Toolbox; Data-Acquisition Software for PSP/TSP Wind-Tunnel Cameras; Corrosion-Prevention Capabilities of a Water-Borne, Silicone-Based, Primerless Coating; Sol-Gel Process for Making Pt-Ru Fuel-Cell Catalysts; Making Activated Carbon for Storing Gas; System Regulates the Water Contents of Fuel-Cell Streams; Five-Axis, Three-Magnetic-Bearing Dynamic Spin Rig; Modifications of Fabrication of Vibratory Microgyroscopes; Chamber for Growing and Observing Fungi; Electroporation System for Sterilizing Water; Thermoelectric Air/Soil Energy-Harvesting Device; Flexible Metal-Fabric Radiators; Actuated Hybrid Mirror Telescope; Optical Design of an Optical Communications Terminal; Algorithm for Identifying Erroneous Rain-Gauge Readings; Condition Assessment and End-of-Life Prediction System for Electric Machines and Their Loads; Lightweight Thermal Insulation for a Liquid-Oxygen Tank; Stellar Gyroscope for Determining Attitude of a Spacecraft; and Lifting Mechanism for the Mars Explorer Rover.

Pre-Steady-State Kinetic Analysis of Single-Nucleotide Incorporation by DNA Polymerases

PubMed Central

Su, Yan; Guengerich, F. Peter

2016-01-01

Pre-steady-state kinetic analysis is a powerful and widely used method to obtain multiple kinetic parameters. This protocol provides a step-by-step procedure for pre-steady-state kinetic analysis of single-nucleotide incorporation by a DNA polymerase. It describes the experimental details of DNA substrate annealing, reaction mixture preparation, handling of the RQF-3 rapid quench-flow instrument, denaturing polyacrylamide DNA gel preparation, electrophoresis, quantitation, and data analysis. The core and unique part of this protocol is the rationale for preparation of the reaction mixture (the ratio of the polymerase to the DNA substrate) and methods for conducting pre-steady-state assays on an RQF-3 rapid quench-flow instrument, as well as data interpretation after analysis. In addition, the methods for the DNA substrate annealing and DNA polyacrylamide gel preparation, electrophoresis, quantitation and analysis are suitable for use in other studies. PMID:27248785

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

Ion-kinetic simulations of D- 3He gas-filled inertial confinement fusion target implosions with moderate to large Knudsen number

DOE PAGES

Larroche, O.; Rinderknecht, H. G.; Rosenberg, M. J.; ...

2016-01-06

Experiments designed to investigate the transition to non-collisional behavior in D 3He-gas inertial confinement fusion target implosions display increasingly large discrepancies with respect to simulations by standard hydrodynamics codes as the expected ion mean-free-paths λ c increase with respect to the target radius R (i.e., when the Knudsen number N K = λ c/R grows). To take properly into account large N K's, multi-ion-species Vlasov-Fokker-Planck computations of the inner gas in the capsules have been performed, for two different values of N K, one moderate and one large. The results, including nuclear yield, reactivity-weighted ion temperatures, nuclear emissivities, and surfacemore » brightness, have been compared with the experimental data and with the results of hydrodynamical simulations, some of which include an ad hocmodeling of kinetic effects. The experimental results are quite accurately rendered by the kinetic calculations in the smaller-N K case, much better than by the hydrodynamical calculations. The kinetic effects at play in this case are thus correctly understood. However, in the higher-N K case, the agreement is much worse. Furthermore, the remaining discrepancies are shown to arise from kinetic phenomena (e.g., inter-species diffusion) occurring at the gas-pusher interface, which should be investigated in the future work.« less

Simulation of ITG instabilities with fully kinetic ions and drift-kinetic electrons in tokamaks

NASA Astrophysics Data System (ADS)

Hu, Youjun; Chen, Yang; Parker, Scott

2017-10-01

A turbulence simulation model with fully kinetic ions and drift-kinetic electrons is being developed in the toroidal electromagnetic turbulence code GEM. This is motivated by the observation that gyrokinetic ions are not well justified in simulating turbulence in tokamak edges with steep density profile, where ρi / L is not small enough to be used a small parameter needed by the gyrokinetic ordering (here ρi is the gyro-radius of ions and L is the scale length of density profile). In this case, the fully kinetic ion model may be useful. Our model uses an implicit scheme to suppress high-frequency compressional Alfven waves and waves associated with the gyro-motion of ions. The ion orbits are advanced by using the well-known Boris scheme, which reproduces correct drift-motion even with large time-step comparable to the ion gyro-period. The field equation in this model is Ampere's law with the magnetic field eliminated by using an implicit scheme of Faraday's law. The current contributed by ions are computed by using an implicit δf method. A flux tube approximation is adopted, which makes the field equation much easier to solve. Numerical results of electromagnetic ITG obtained from this model will be presented and compared with the gyrokinetic results. This work is supported by U.S. Department of Energy, Office of Fusion Energy Sciences under Award No. DE-SC0008801.

A collision history-based approach to Sensitivity/Perturbation calculations in the continuous energy Monte Carlo code SERPENT

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

Giuseppe Palmiotti

In this work, the implementation of a collision history-based approach to sensitivity/perturbation calculations in the Monte Carlo code SERPENT is discussed. The proposed methods allow the calculation of the eects of nuclear data perturbation on several response functions: the eective multiplication factor, reaction rate ratios and bilinear ratios (e.g., eective kinetics parameters). SERPENT results are compared to ERANOS and TSUNAMI Generalized Perturbation Theory calculations for two fast metallic systems and for a PWR pin-cell benchmark. New methods for the calculation of sensitivities to angular scattering distributions are also presented, which adopts fully continuous (in energy and angle) Monte Carlo estimators.

Time-resolved x-ray spectra from laser-generated high-density plasmas

NASA Astrophysics Data System (ADS)

Andiel, U.; Eidmann, Klaus; Witte, Klaus-Juergen

2001-04-01

We focused frequency doubled ultra short laser pulses on solid C, F, Na and Al targets, K-shell emission was systematically investigated by time resolved spectroscopy using a sub-ps streak camera. A large number of laser shots can be accumulated when triggering the camera with an Auston switch system at very high temporal precision. The system provides an outstanding time resolution of 1.7ps accumulating thousands of laser shots. The time duration of the He-(alpha) K-shell resonance lines was observed in the range of (2-4)ps and shows a decrease with the atomic number. The experimental results are well reproduced by hydro code simulations post processed with an atomic kinetics code.

Verification of a magnetic island in gyro-kinetics by comparison with analytic theory

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

Zarzoso, D., E-mail: david.zarzoso-fernandez@polytechnique.org; Casson, F. J.; Poli, E.

A rotating magnetic island is imposed in the gyrokinetic code GKW, when finite differences are used for the radial direction, in order to develop the predictions of analytic tearing mode theory and understand its limitations. The implementation is verified against analytics in sheared slab geometry with three numerical tests that are suggested as benchmark cases for every code that imposes a magnetic island. The convergence requirements to properly resolve physics around the island separatrix are investigated. In the slab geometry, at low magnetic shear, binormal flows inside the island can drive Kelvin-Helmholtz instabilities which prevent the formation of the steadymore » state for which the analytic theory is formulated.« less

PROTEUS-SN User Manual

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

Shemon, Emily R.; Smith, Micheal A.; Lee, Changho

2016-02-16

PROTEUS-SN is a three-dimensional, highly scalable, high-fidelity neutron transport code developed at Argonne National Laboratory. The code is applicable to all spectrum reactor transport calculations, particularly those in which a high degree of fidelity is needed either to represent spatial detail or to resolve solution gradients. PROTEUS-SN solves the second order formulation of the transport equation using the continuous Galerkin finite element method in space, the discrete ordinates approximation in angle, and the multigroup approximation in energy. PROTEUS-SN’s parallel methodology permits the efficient decomposition of the problem by both space and angle, permitting large problems to run efficiently on hundredsmore » of thousands of cores. PROTEUS-SN can also be used in serial or on smaller compute clusters (10’s to 100’s of cores) for smaller homogenized problems, although it is generally more computationally expensive than traditional homogenized methodology codes. PROTEUS-SN has been used to model partially homogenized systems, where regions of interest are represented explicitly and other regions are homogenized to reduce the problem size and required computational resources. PROTEUS-SN solves forward and adjoint eigenvalue problems and permits both neutron upscattering and downscattering. An adiabatic kinetics option has recently been included for performing simple time-dependent calculations in addition to standard steady state calculations. PROTEUS-SN handles void and reflective boundary conditions. Multigroup cross sections can be generated externally using the MC2-3 fast reactor multigroup cross section generation code or internally using the cross section application programming interface (API) which can treat the subgroup or resonance table libraries. PROTEUS-SN is written in Fortran 90 and also includes C preprocessor definitions. The code links against the PETSc, METIS, HDF5, and MPICH libraries. It optionally links against the MOAB library and is a part of the SHARP multi-physics suite for coupled multi-physics analysis of nuclear reactors. This user manual describes how to set up a neutron transport simulation with the PROTEUS-SN code. A companion methodology manual describes the theory and algorithms within PROTEUS-SN.« less

Phase-field Model for Interstitial Loop Growth Kinetics and Thermodynamic and Kinetic Models of Irradiated Fe-Cr Alloys

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

Li, Yulan; Hu, Shenyang Y.; Sun, Xin

2011-06-15

Microstructure evolution kinetics in irradiated materials has strongly spatial correlation. For example, void and second phases prefer to nucleate and grow at pre-existing defects such as dislocations, grain boundaries, and cracks. Inhomogeneous microstructure evolution results in inhomogeneity of microstructure and thermo-mechanical properties. Therefore, the simulation capability for predicting three dimensional (3-D) microstructure evolution kinetics and its subsequent impact on material properties and performance is crucial for scientific design of advanced nuclear materials and optimal operation conditions in order to reduce uncertainty in operational and safety margins. Very recently the meso-scale phase-field (PF) method has been used to predict gas bubblemore » evolution, void swelling, void lattice formation and void migration in irradiated materials,. Although most results of phase-field simulations are qualitative due to the lake of accurate thermodynamic and kinetic properties of defects, possible missing of important kinetic properties and processes, and the capability of current codes and computers for large time and length scale modeling, the simulations demonstrate that PF method is a promising simulation tool for predicting 3-D heterogeneous microstructure and property evolution, and providing microstructure evolution kinetics for higher scale level simulations of microstructure and property evolution such as mean field methods. This report consists of two parts. In part I, we will present a new phase-field model for predicting interstitial loop growth kinetics in irradiated materials. The effect of defect (vacancy/interstitial) generation, diffusion and recombination, sink strength, long-range elastic interaction, inhomogeneous and anisotropic mobility on microstructure evolution kinetics is taken into account in the model. The model is used to study the effect of elastic interaction on interstitial loop growth kinetics, the interstitial flux, and sink strength of interstitial loop for interstitials. In part II, we present a generic phase field model and discuss the thermodynamic and kinetic properties in phase-field models including the reaction kinetics of radiation defects and local free energy of irradiated materials. In particular, a two-sublattice thermodynamic model is suggested to describe the local free energy of alloys with irradiated defects. Fe-Cr alloy is taken as an example to explain the required thermodynamic and kinetic properties for quantitative phase-field modeling. Finally the great challenges in phase-field modeling will be discussed.« less

M-type potassium conductance controls the emergence of neural phase codes: a combined experimental and neuron modelling study

PubMed Central

Kwag, Jeehyun; Jang, Hyun Jae; Kim, Mincheol; Lee, Sujeong

2014-01-01

Rate and phase codes are believed to be important in neural information processing. Hippocampal place cells provide a good example where both coding schemes coexist during spatial information processing. Spike rate increases in the place field, whereas spike phase precesses relative to the ongoing theta oscillation. However, what intrinsic mechanism allows for a single neuron to generate spike output patterns that contain both neural codes is unknown. Using dynamic clamp, we simulate an in vivo-like subthreshold dynamics of place cells to in vitro CA1 pyramidal neurons to establish an in vitro model of spike phase precession. Using this in vitro model, we show that membrane potential oscillation (MPO) dynamics is important in the emergence of spike phase codes: blocking the slowly activating, non-inactivating K+ current (IM), which is known to control subthreshold MPO, disrupts MPO and abolishes spike phase precession. We verify the importance of adaptive IM in the generation of phase codes using both an adaptive integrate-and-fire and a Hodgkin–Huxley (HH) neuron model. Especially, using the HH model, we further show that it is the perisomatically located IM with slow activation kinetics that is crucial for the generation of phase codes. These results suggest an important functional role of IM in single neuron computation, where IM serves as an intrinsic mechanism allowing for dual rate and phase coding in single neurons. PMID:25100320

Kinetic analysis of enzyme systems with suicide substrate in the presence of a reversible competitive inhibitor, tested by simulated progress curves.

PubMed

Moruno-Dávila, M A; Garrido-del Solo, C; García-Moreno, M; Havsteen, B H; Garcia-Sevilla, F; Garcia-Cánovas, F; Varón, R

2001-02-01

The use of suicide substrates remains a very important and useful method in enzymology for studying enzyme mechanisms and designing potential drugs. Suicide substrates act as modified substrates for the target enzymes and bind to the active site. Therefore the presence of a competitive reversible inhibitor decreases the rate of substrate-induced inactivation and protects the enzyme from this inactivation. This lowering on the inactivation rate has evident physiological advantages, since it allows the easy acquisition of experimental data and facilitates kinetic data analysis by providing another variable (inhibitor concentration). However despite the importance of the simultaneous action of a suicide substrate and a competitive reversible inhibition, to date no corresponding kinetic analysis has been carried out. Therefore we present a general kinetic analysis of a Michaelis-Menten reaction mechanism with double inhibition caused by both, a suicide substrate and a competitive reversible inhibitor. We assume rapid equilibrium of the reversible reaction steps involved, while the time course equations for the reaction product have been derived with the assumption of a limiting enzyme. The goodness of the analytical solutions has been tested by comparison with the simulated curves obtained by numerical integration. A kinetic data analysis to determine the corresponding kinetic parameters from the time progress curve of the product is suggested. In conclusion, we present a complete kinetic analysis of an enzyme reaction mechanism as described above in an attempt to fill a gap in the theoretical treatment of this type of system.

Development of a Two-Dimensional Hybrid-Kinetic Code for Simulations of Low-Altitude Auroral Flux-Tubes

NASA Astrophysics Data System (ADS)

Sydorenko, D.; Rankin, R.; Kabin, K.

2009-12-01

This paper presents initial results based on kinetic extensions of a nonlinear two-dimensional (2D) multi-fluid (three ion species and fluid electrons) MHD model that is designed to study propagation of shear Alfven waves in low-altitude auroral flux tubes. It is intended to use the model for scientific support of the “enhanced polar outflow probe” e-POP/CASSIOPE spacecraft mission (launch scheduled in 2010). Effects of gravity, thermal pressure, and geomagnetic field curvature are included, while the parallel electric field along geomagnetic field lines is calculated under the assumption of plasma quasineutrality. The model has been used successfully to study excitation of eigenmodes of the ionospheric Alfven resonator (IAR) by an Alfven wave packet injected from the magnetospheric end of the simulated plasma region. The formation of density cavities due to the ponderomotive force of standing oscillations in the IAR [Sydorenko, Rankin, and Kabin, 2008], and excitation of double layers and ion-acoustic wave packets, has been demonstrated. The kinetic extension of the multi-fluid code involves replacing the fluid electron model with a kinetic module that solves the simplified drift-kinetic Vlasov equation for the electron velocity distribution function (EVDF). To avoid undue complexity, it is assumed that (i) the electrons move only along geomagnetic field lines and (ii) the electron magnetic moment is conserved. As a result, the evolution of the EVDF is reduced to the problem of advection in 2D phase space “distance along the field line - velocity along the field line”. This problem is solved using a semi-Lagrangian algorithm [Staniforth and Cote, 1991]. The kinetic simulation starts from the initial equilibrium state similar to [Ergun et al., 2000]. The equilibrium assumes that the plasma consists of two electron populations: cold electrons with isotropic EVDF originating from the ionosphere, and hot anisotropic electrons with a loss-cone EVDF coming from the high-altitude end. The loss-cone distribution is prone to strong numerical dispersion, which is compensated by tracing the interface of the EVDF in the coordinate-velocity phase space. Ergun R. E., C. W. Carlson, J. P. McFadden, F. S. Mozer, and R. J. Strangeway (2000), Geophys. Res. Lett., 27, 4053-4056. Staniforth A. and J. Cote (1991), Mon. Wea. Rev., 119, 2206-2223 Sydorenko, D., R. Rankin, and K. Kabin (2008), J. Geophys. Res., 113, A10206, doi:10.1029/2008JA013579.

Pyrolysis characteristics and kinetics of microalgae via thermogravimetric analysis (TGA): A state-of-the-art review.

PubMed

Bach, Quang-Vu; Chen, Wei-Hsin

2017-12-01

Pyrolysis is a promising route for biofuels production from microalgae at moderate temperatures (400-600°C) in an inert atmosphere. Depending on the operating conditions, pyrolysis can produce biochar and/or bio-oil. In practice, knowledge for thermal decomposition characteristics and kinetics of microalgae during pyrolysis is essential for pyrolyzer design and pyrolysis optimization. Recently, the pyrolysis kinetics of microalgae has become a crucial topic and received increasing interest from researchers. Thermogravimetric analysis (TGA) has been employed as a proven technique for studying microalgae pyrolysis in a kinetic control regime. In addition, a number of kinetic models have been applied to process the TGA data for kinetic evaluation and parameters estimation. This paper aims to provide a state-of-the art review on recent research activities in pyrolysis characteristics and kinetics of various microalgae. Common kinetic models predicting the thermal degradation of microalgae are examined and their pros and cons are illustrated. Copyright © 2017 Elsevier Ltd. All rights reserved.

SciDAC Center for Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas

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

Lin, Zhihong

2013-12-18

During the first year of the SciDAC gyrokinetic particle simulation (GPS) project, the GPS team (Zhihong Lin, Liu Chen, Yasutaro Nishimura, and Igor Holod) at the University of California, Irvine (UCI) studied the tokamak electron transport driven by electron temperature gradient (ETG) turbulence, and by trapped electron mode (TEM) turbulence and ion temperature gradient (ITG) turbulence with kinetic electron effects, extended our studies of ITG turbulence spreading to core-edge coupling. We have developed and optimized an elliptic solver using finite element method (FEM), which enables the implementation of advanced kinetic electron models (split-weight scheme and hybrid model) in the SciDACmore » GPS production code GTC. The GTC code has been ported and optimized on both scalar and vector parallel computer architectures, and is being transformed into objected-oriented style to facilitate collaborative code development. During this period, the UCI team members presented 11 invited talks at major national and international conferences, published 22 papers in peer-reviewed journals and 10 papers in conference proceedings. The UCI hosted the annual SciDAC Workshop on Plasma Turbulence sponsored by the GPS Center, 2005-2007. The workshop was attended by about fifties US and foreign researchers and financially sponsored several gradual students from MIT, Princeton University, Germany, Switzerland, and Finland. A new SciDAC postdoc, Igor Holod, has arrived at UCI to initiate global particle simulation of magnetohydrodynamics turbulence driven by energetic particle modes. The PI, Z. Lin, has been promoted to the Associate Professor with tenure at UCI.« less

Relativistic electron kinetic effects on laser diagnostics in burning plasmas

NASA Astrophysics Data System (ADS)

Mirnov, V. V.; Den Hartog, D. J.

2018-02-01

Toroidal interferometry/polarimetry (TIP), poloidal polarimetry (PoPola), and Thomson scattering systems (TS) are major optical diagnostics being designed and developed for ITER. Each of them relies upon a sophisticated quantitative understanding of the electron response to laser light propagating through a burning plasma. Review of the theoretical results for two different applications is presented: interferometry/polarimetry (I/P) and polarization of Thomson scattered light, unified by the importance of relativistic (quadratic in vTe/c) electron kinetic effects. For I/P applications, rigorous analytical results are obtained perturbatively by expansion in powers of the small parameter τ = Te/me c2, where Te is electron temperature and me is electron rest mass. Experimental validation of the analytical models has been made by analyzing data of more than 1200 pulses collected from high-Te JET discharges. Based on this validation the relativistic analytical expressions are included in the error analysis and design projects of the ITER TIP and PoPola systems. The polarization properties of incoherent Thomson scattered light are being examined as a method of Te measurement relevant to ITER operational regimes. The theory is based on Stokes vector transformation and Mueller matrices formalism. The general approach is subdivided into frequency-integrated and frequency-resolved cases. For each of them, the exact analytical relativistic solutions are presented in the form of Mueller matrix elements averaged over the relativistic Maxwellian distribution function. New results related to the detailed verification of the frequency-resolved solutions are reported. The precise analytic expressions provide output much more rapidly than relativistic kinetic numerical codes allowing for direct real-time feedback control of ITER device operation.

A resource facility for kinetic analysis: modeling using the SAAM computer programs.

PubMed

Foster, D M; Boston, R C; Jacquez, J A; Zech, L

1989-01-01

Kinetic analysis and integrated system modeling have contributed significantly to understanding the physiology and pathophysiology of metabolic systems in humans and animals. Many experimental biologists are aware of the usefulness of these techniques and recognize that kinetic modeling requires special expertise. The Resource Facility for Kinetic Analysis (RFKA) provides this expertise through: (1) development and application of modeling technology for biomedical problems, and (2) development of computer-based kinetic modeling methodologies concentrating on the computer program Simulation, Analysis, and Modeling (SAAM) and its conversational version, CONversational SAAM (CONSAM). The RFKA offers consultation to the biomedical community in the use of modeling to analyze kinetic data and trains individuals in using this technology for biomedical research. Early versions of SAAM were widely applied in solving dosimetry problems; many users, however, are not familiar with recent improvements to the software. The purpose of this paper is to acquaint biomedical researchers in the dosimetry field with RFKA, which, together with the joint National Cancer Institute-National Heart, Lung and Blood Institute project, is overseeing SAAM development and applications. In addition, RFKA provides many service activities to the SAAM user community that are relevant to solving dosimetry problems.

Overcoming Challenges in Kinetic Modeling of Magnetized Plasmas and Vacuum Electronic Devices

NASA Astrophysics Data System (ADS)

Omelchenko, Yuri; Na, Dong-Yeop; Teixeira, Fernando

2017-10-01

We transform the state-of-the art of plasma modeling by taking advantage of novel computational techniques for fast and robust integration of multiscale hybrid (full particle ions, fluid electrons, no displacement current) and full-PIC models. These models are implemented in 3D HYPERS and axisymmetric full-PIC CONPIC codes. HYPERS is a massively parallel, asynchronous code. The HYPERS solver does not step fields and particles synchronously in time but instead executes local variable updates (events) at their self-adaptive rates while preserving fundamental conservation laws. The charge-conserving CONPIC code has a matrix-free explicit finite-element (FE) solver based on a sparse-approximate inverse (SPAI) algorithm. This explicit solver approximates the inverse FE system matrix (``mass'' matrix) using successive sparsity pattern orders of the original matrix. It does not reduce the set of Maxwell's equations to a vector-wave (curl-curl) equation of second order but instead utilizes the standard coupled first-order Maxwell's system. We discuss the ability of our codes to accurately and efficiently account for multiscale physical phenomena in 3D magnetized space and laboratory plasmas and axisymmetric vacuum electronic devices.

Cross-verification of the GENE and XGC codes in preparation for their coupling

NASA Astrophysics Data System (ADS)

Jenko, Frank; Merlo, Gabriele; Bhattacharjee, Amitava; Chang, Cs; Dominski, Julien; Ku, Seunghoe; Parker, Scott; Lanti, Emmanuel

2017-10-01

A high-fidelity Whole Device Model (WDM) of a magnetically confined plasma is a crucial tool for planning and optimizing the design of future fusion reactors, including ITER. Aiming at building such a tool, in the framework of the Exascale Computing Project (ECP) the two existing gyrokinetic codes GENE (Eulerian delta-f) and XGC (PIC full-f) will be coupled, thus enabling to carry out first principle kinetic WDM simulations. In preparation for this ultimate goal, a benchmark between the two codes is carried out looking at ITG modes in the adiabatic electron limit. This verification exercise is also joined by the global Lagrangian PIC code ORB5. Linear and nonlinear comparisons have been carried out, neglecting for simplicity collisions and sources. A very good agreement is recovered on frequency, growth rate and mode structure of linear modes. A similarly excellent agreement is also observed comparing the evolution of the heat flux and of the background temperature profile during nonlinear simulations. Work supported by the US DOE under the Exascale Computing Project (17-SC-20-SC).

Tempest simulations of kinetic GAM mode and neoclassical turbulence

NASA Astrophysics Data System (ADS)

Xu, X. Q.; Dimits, A. M.

2007-11-01

TEMPEST is a nonlinear five dimensional (3d2v) gyrokinetic continuum code for studies of H-mode edge plasma neoclassical transport and turbulence in real divertor geometry. The 4D TEMPEST code correctly produces frequency, collisionless damping of GAM and zonal flow with fully nonlinear Boltzmann electrons in homogeneous plasmas. For large q=4 to 9, the Tempest simulations show that a series of resonance at higher harmonics v||=φGqR0/n with n=4 become effective. The TEMPEST simulation also shows that GAM exists in edge plasma pedestal for steep density and temperature gradients, and an initial GAM relaxes to the standard neoclassical residual with neoclassical transport, rather than Rosenbluth-Hinton residual due to the presence of ion-ion collisions. The enhanced GAM damping explains experimental BES measurements on the edge q scaling of the GAM amplitude. Our 5D gyrokinetic code is built on 4D Tempest neoclassical code with extension to a fifth dimension in toroidal direction and with 3D domain decompositions. Progress on performing 5D neoclassical turbulence simulations will be reported.

Evaluation of candidate working fluid formulations for the electrothermal-chemical wind tunnel

NASA Technical Reports Server (NTRS)

Akyurtlu, Jale F.; Akyurtlu, Ates

1993-01-01

A new hypersonic test facility which can simulate conditions typical of atmospheric flight at Mach numbers up to 20 is currently under study at the NASA/LaRC Hypersonic Propulsion Branch. In the proposed research, it was suggested that a combustion augmented electrothermal wind tunnel concept may be applied to the planned hypersonic testing facility. The purpose of the current investigation is to evaluate some candidate working fluid formulations which may be used in the chemical-electrothermal wind. The efforts in the initial phase of this research were concentrated on acquiring the code used by GASL to model the electrothermal wind tunnel and testing it using the conditions of GASL simulation. The early version of the general chemical kinetics code (GCKP84) was obtained from NASA and the latest updated version of the code (LSENS) was obtained from the author Dr. Bittker. Both codes are installed on a personal computer with a 486 25 MHz processor and 16 Mbyte RAM. Since the available memory was not sufficient to debug LSENS, for the current work GCKP84 was used.

Particle model of a cylindrical inductively coupled ion source

NASA Astrophysics Data System (ADS)

Ippolito, N. D.; Taccogna, F.; Minelli, P.; Cavenago, M.; Veltri, P.

2017-08-01

In spite of the wide use of RF sources, a complete understanding of the mechanisms regulating the RF-coupling of the plasma is still lacking so self-consistent simulations of the involved physics are highly desirable. For this reason we are developing a 2.5D fully kinetic Particle-In-Cell Monte-Carlo-Collision (PIC-MCC) model of a cylindrical ICP-RF source, keeping the time step of the simulation small enough to resolve the plasma frequency scale. The grid cell dimension is now about seven times larger than the average Debye length, because of the large computational demand of the code. It will be scaled down in the next phase of the development of the code. The filling gas is Xenon, in order to minimize the time lost by the MCC collision module in the first stage of development of the code. The results presented here are preliminary, with the code already showing a good robustness. The final goal will be the modeling of the NIO1 (Negative Ion Optimization phase 1) source, operating in Padua at Consorzio RFX.

Nucleation and Growth Kinetics from LaMer Burst Data.

PubMed

Chu, Daniel B K; Owen, Jonathan S; Peters, Baron

2017-10-12

In LaMer burst nucleation, the individual nucleation events happen en masse, quasi-simultaneously, and at nearly identical homogeneous conditions. These properties make LaMer burst nucleation important for applications that require monodispersed particles and also for theoretical analyses. Sugimoto and co-workers predicted that the number of nuclei generated during a LaMer burst depends only on the solute supply rate and the growth rate, independent of the nucleation kinetics. Some experiments confirm that solute supply kinetics control the number of nuclei, but flaws in the original theoretical analysis raise questions about the predicted roles of growth and nucleation kinetics. We provide a rigorous analysis of the coupled equations that govern concentrations of nuclei and solutes. Our analysis confirms that the number of nuclei is largely determined by the solute supply and growth rates, but our predicted relationship differs from that of Sugimoto et al. Moreover, we find that additional nucleus size dependent corrections should emerge in systems with slow growth kinetics. Finally, we show how the nucleation kinetics determine the particle size distribution. We suggest that measured particle size distributions might therefore provide ways to test theoretical models of homogeneous nucleation kinetics.

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 .

Spontaneous emergence of autocatalytic information-coding polymers

NASA Astrophysics Data System (ADS)

Tkachenko, Alexei; Maslov, Sergei

2015-03-01

Self-replicating systems based on information-coding polymers are of crucial importance in biology. They also recently emerged as a paradigm in design on nano- and micro-scales. We present a general theoretical and numerical analysis of the problem of spontaneous emergence of autocatalysis for heteropolymers capable of template-assisted ligation driven by cyclic changes in the environment. Our central result is the existence of the first order transition between the regime dominated by free monomers and that with a self-sustaining population of sufficiently long oligomers. We provide a simple mathematically tractable model that predicts the parameters for the onset of autocatalysis and the distribution of chain lengths, in terms of monomer concentration, and two fundamental rate constants. Another key result is the emergence of the kinetically-limited optimal overlap length between a template and its two substrates. Template-assisted ligation allows for heritable transmission of information encoded in oligomer sequences thus opening up the possibility of long-term memory and evolvability of such systems. Research was carried out in part at the Center for Functional Nanomaterials at Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. Work at Biosciences Department was supported by US Department of Energy Office of Biological Research Grant PM-031.

Synthetic reconstruction of recycling on the limiter during startup phase of W7-X based on EMC3-EIRENE simulations

NASA Astrophysics Data System (ADS)

Frerichs, Heinke; Effenberg, Florian; Schmitz, Oliver; Stephey, Laurie; W7-X Team

2016-10-01

Interpretation of spectroscopic measurements in the edge region of high-temperature plasmas can be a challenge due to line of sight integration effects. The EMC3-EIRENE code - a 3D fluid edge plasma and kinetic neutral gas transport code - is a suitable tool for full 3D reconstruction of such signals. A versatile synthetic diagnostic module has been developed recently which allows the realistic three dimensional setup of various plasma edge diagnostics to be captured. We present an analysis of recycling on the inboard limiter of W7-X during its startup phase in terms of a synthetic camera for Hα light observations and reconstruct the particle flux from these synthetic images based on ionization per photon coefficients (S/XB). We find that line of sight integration effects can lead to misinterpretation of data (redistribution of particle flux due to neutral gas diffusion), and that local plasma effects are important for the correct treatment of photon emissions. This work was supported by the U.S. Department of Energy (DOE) under Grant DE-SC0014210, by startup funds of the Department of Engineering Physics at the University of Wisconsin - Madison, and by the EUROfusion Consortium under Euratom Grant No 633053.

Quantitative analysis of vacuum-ultraviolet radiation from nanosecond laser-zinc interaction

NASA Astrophysics Data System (ADS)

Parchamy, Homaira; Szilagyi, John; Masnavi, Majid; Richardson, Martin

2018-07-01

The paper reports measurements of the vacuum-ultraviolet spectral irradiances of a flat zinc target over a wavelength region of 124-164 nm generated by 10 and 60 ns duration low-intensities, 5 ×109 - 3 ×1010 W cm-2, 1.06 μm wavelength laser pulses. Maximum radiation conversion efficiencies of 2.5%/2πsr and 0.8%/2πsr were measured for 60 and 10 ns laser pulses at the intensities of 5 ×109 and 1.4 ×1010 W cm-2, respectively. Atomic structure calculations using a relativistic configuration-interaction, flexible atomic code and a developed non-local thermodynamic equilibrium population kinetics model in comparison to the experimental spectra detected by the Seya-Namioka type monochromator reveal the strong broadband experimental emission originates mainly from 3d94p-3d94s, 3d94d-3d94p and 3d84p-3d84s, 3d84d-3d84p unresolved-transition arrays of double and triple ionized zinc, respectively. Two-dimensional radiation-hydrodynamics code is used to investigate time-space plasma evolution and spectral radiation of a 10 ns full-width-at-half-maximum Gaussian laser pulse-zinc interaction.

Photofission of 197Au and 209Bi at intermediate energies

NASA Astrophysics Data System (ADS)

Haba, H.; Sakamoto, K.; Igarashi, M.; Kasaoka, M.; Washiyama, K.; Matsumura, H.; Oura, Y.; Shibata, S.; Furukawa, M.; Fujiwara, I.

2003-01-01

Recoil properties and yields of radionuclides formed in the photofission of 197Au and 209Bi by bremsstrahlung of end-point energies ( E 0) from 300 to 1100 MeV have been investigated using the thick-target thick-catcher method. The kinetic energies T of the residual nuclei were deduced based on the two-step vector model and discussed by comparing with the reported results on protoninduced reactions as well as those on photospallation. The charge distribution was reproduced by a Gaussian function with the most probable charge Zp expressed by a linera function of the product mass number A and with the A-independent width FWHM CD. Based on the charge distribution parameters, the symmetric mass yield distribution with the most probable mass A p of 92 m.u. and the width FWHM MD of 39 m.u. was obtained for 197Au at E 0≥600 MeV. The A p value for 209Bi was larger by 4 m.u. than that for 197Au and the FWHM MD was smaller by 6 m.u. A comparison with the calculations using the Photon-induced Intranuclear Cascade Analysis 3 code combined with the Generalized Evaporation Model code (PICA3/GEM) was also performed.