Hybrid framework for the simulation of stochastic chemical kinetics
International Nuclear Information System (INIS)
Duncan, Andrew; Erban, Radek; Zygalakis, Konstantinos
2016-01-01
Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie Stochastic Simulation Algorithm (SSA) [25]. While easy to implement and exact, the computational cost of using the Gillespie SSA to simulate such systems can become prohibitive as the frequency of reaction events increases. This has motivated numerous coarse-grained schemes, where the “fast” reactions are approximated either using Langevin dynamics or deterministically. While such approaches provide a good approximation when all reactants are abundant, the approximation breaks down when one or more species exist only in small concentrations and the fluctuations arising from the discrete nature of the reactions become significant. This is particularly problematic when using such methods to compute statistics of extinction times for chemical species, as well as simulating non-equilibrium systems such as cell-cycle models in which a single species can cycle between abundance and scarcity. In this paper, a hybrid jump-diffusion model for simulating well-mixed stochastic kinetics is derived. It acts as a bridge between the Gillespie SSA and the chemical Langevin equation. For low reactant reactions the underlying behaviour is purely discrete, while purely diffusive when the concentrations of all species are large, with the two different behaviours coexisting in the intermediate region. A bound on the weak error in the classical large volume scaling limit is obtained, and three different numerical discretisations of the jump-diffusion model are described. The benefits of such a formalism are illustrated using computational examples.
Hybrid framework for the simulation of stochastic chemical kinetics
Duncan, Andrew; Erban, Radek; Zygalakis, Konstantinos
2016-12-01
Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie Stochastic Simulation Algorithm (SSA) [25]. While easy to implement and exact, the computational cost of using the Gillespie SSA to simulate such systems can become prohibitive as the frequency of reaction events increases. This has motivated numerous coarse-grained schemes, where the "fast" reactions are approximated either using Langevin dynamics or deterministically. While such approaches provide a good approximation when all reactants are abundant, the approximation breaks down when one or more species exist only in small concentrations and the fluctuations arising from the discrete nature of the reactions become significant. This is particularly problematic when using such methods to compute statistics of extinction times for chemical species, as well as simulating non-equilibrium systems such as cell-cycle models in which a single species can cycle between abundance and scarcity. In this paper, a hybrid jump-diffusion model for simulating well-mixed stochastic kinetics is derived. It acts as a bridge between the Gillespie SSA and the chemical Langevin equation. For low reactant reactions the underlying behaviour is purely discrete, while purely diffusive when the concentrations of all species are large, with the two different behaviours coexisting in the intermediate region. A bound on the weak error in the classical large volume scaling limit is obtained, and three different numerical discretisations of the jump-diffusion model are described. The benefits of such a formalism are illustrated using computational examples.
Hybrid framework for the simulation of stochastic chemical kinetics
Energy Technology Data Exchange (ETDEWEB)
Duncan, Andrew, E-mail: a.duncan@imperial.ac.uk [Department of Mathematics, Imperial College, South Kensington Campus, London, SW7 2AZ (United Kingdom); Erban, Radek, E-mail: erban@maths.ox.ac.uk [Mathematical Institute, University of Oxford, Radcliffe Observatory Quarter, Woodstock Road, Oxford, OX2 6GG (United Kingdom); Zygalakis, Konstantinos, E-mail: k.zygalakis@ed.ac.uk [School of Mathematics, University of Edinburgh, Peter Guthrie Tait Road, Edinburgh, EH9 3FD (United Kingdom)
2016-12-01
Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie Stochastic Simulation Algorithm (SSA) [25]. While easy to implement and exact, the computational cost of using the Gillespie SSA to simulate such systems can become prohibitive as the frequency of reaction events increases. This has motivated numerous coarse-grained schemes, where the “fast” reactions are approximated either using Langevin dynamics or deterministically. While such approaches provide a good approximation when all reactants are abundant, the approximation breaks down when one or more species exist only in small concentrations and the fluctuations arising from the discrete nature of the reactions become significant. This is particularly problematic when using such methods to compute statistics of extinction times for chemical species, as well as simulating non-equilibrium systems such as cell-cycle models in which a single species can cycle between abundance and scarcity. In this paper, a hybrid jump-diffusion model for simulating well-mixed stochastic kinetics is derived. It acts as a bridge between the Gillespie SSA and the chemical Langevin equation. For low reactant reactions the underlying behaviour is purely discrete, while purely diffusive when the concentrations of all species are large, with the two different behaviours coexisting in the intermediate region. A bound on the weak error in the classical large volume scaling limit is obtained, and three different numerical discretisations of the jump-diffusion model are described. The benefits of such a formalism are illustrated using computational examples.
One-dimensional hybrid-direct kinetic simulation of the discharge plasma in a Hall thruster
International Nuclear Information System (INIS)
Hara, Kentaro; Boyd, Iain D.; Kolobov, Vladimir I.
2012-01-01
In order to model the non-equilibrium plasma within the discharge region of a Hall thruster, the velocity distribution functions (VDFs) must be obtained accurately. A direct kinetic (DK) simulation method that directly solves the plasma Boltzmann equation can achieve better resolution of VDFs in comparison to particle simulations, such as the particle-in-cell (PIC) method that inherently include statistical noise. In this paper, a one-dimensional hybrid-DK simulation, which uses a DK simulation for heavy species and a fluid model for electrons, is developed and compared to a hybrid-PIC simulation. Time-averaged results obtained from the hybrid-DK simulation are in good agreement with hybrid-PIC results and experimental data. It is shown from a comparison of using a kinetic simulation and solving the continuity equation that modeling of the neutral atoms plays an important role for simulations of the Hall thruster discharge plasma. In addition, low and high frequency plasma oscillations are observed. Although the kinetic nature of electrons is not resolved due to the use of a fluid model, the hybrid-DK model provides spatially and temporally well-resolved plasma properties and an improved resolution of VDFs for heavy species with less statistical noise in comparison to the hybrid-PIC method.
A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition
International Nuclear Information System (INIS)
Zheng Zheming; Stephens, Ryan M.; Braatz, Richard D.; Alkire, Richard C.; Petzold, Linda R.
2008-01-01
A hybrid multiscale kinetic Monte Carlo (HMKMC) method for speeding up the simulation of copper electrodeposition is presented. The fast diffusion events are simulated deterministically with a heterogeneous diffusion model which considers site-blocking effects of additives. Chemical reactions are simulated by an accelerated (tau-leaping) method for discrete stochastic simulation which adaptively selects exact discrete stochastic simulation for the appropriate reaction whenever that is necessary. The HMKMC method is seen to be accurate and highly efficient
A gas kinetic scheme for hybrid simulation of partially rarefied flows
Colonia, S.; Steijl, R.; Barakos, G.
2017-06-01
Approaches to predict flow fields that display rarefaction effects incur a cost in computational time and memory considerably higher than methods commonly employed for continuum flows. For this reason, to simulate flow fields where continuum and rarefied regimes coexist, hybrid techniques have been introduced. In the present work, analytically defined gas-kinetic schemes based on the Shakhov and Rykov models for monoatomic and diatomic gas flows, respectively, are proposed and evaluated with the aim to be used in the context of hybrid simulations. This should reduce the region where more expensive methods are needed by extending the validity of the continuum formulation. Moreover, since for high-speed rare¦ed gas flows it is necessary to take into account the nonequilibrium among the internal degrees of freedom, the extension of the approach to employ diatomic gas models including rotational relaxation process is a mandatory first step towards realistic simulations. Compared to previous works of Xu and coworkers, the presented scheme is de¦ned directly on the basis of kinetic models which involve a Prandtl number correction. Moreover, the methods are defined fully analytically instead of making use of Taylor expansion for the evaluation of the required derivatives. The scheme has been tested for various test cases and Mach numbers proving to produce reliable predictions in agreement with other approaches for near-continuum flows. Finally, the performance of the scheme, in terms of memory and computational time, compared to discrete velocity methods makes it a compelling alternative in place of more complex methods for hybrid simulations of weakly rarefied flows.
Tang, Xian-Zhu; McDevitt, C. J.; Guo, Zehua; Berk, H. L.
2014-03-01
Inertial confinement fusion requires an imploded target in which a central hot spot is surrounded by a cold and dense pusher. The hot spot/pusher interface can take complicated shape in three dimensions due to hydrodynamic mix. It is also a transition region where the Knudsen and inverse Knudsen layer effect can significantly modify the fusion reactivity in comparison with the commonly used value evaluated with background Maxwellians. Here, we describe a hybrid model that couples the kinetic correction of fusion reactivity to global hydrodynamic implosion simulations. The key ingredient is a non-perturbative treatment of the tail ions in the interface region where the Gamow ion Knudsen number approaches or surpasses order unity. The accuracy of the coupling scheme is controlled by the precise criteria for matching the non-perturbative kinetic model to perturbative solutions in both configuration space and velocity space.
Hybrid simulation of reactor kinetics in CANDU reactors using a modal approach
International Nuclear Information System (INIS)
Monaghan, B.M.; McDonnell, F.N.; Hinds, H.W.T.; m.
1980-01-01
A hybrid computer model for simulating the behaviour of large CANDU (Canada Deuterium Uranium) reactor cores is presented. The main dynamic variables are expressed in terms of weighted sums of a base set of spatial natural-mode functions with time-varying co-efficients. This technique, known as the modal or synthesis approach, permits good three-dimensional representation of reactor dynamics and is well suited to hybrid simulation. The hybrid model provides improved man-machine interaction and real-time capability. The model was used in two applications. The first studies the transient that follows a loss of primary coolant and reactor shutdown; the second is a simulation of the dynamics of xenon, a fission product which has a high absorption cross-section for neutrons and thus has an important effect on reactor behaviour. Comparison of the results of the hybrid computer simulation with those of an all-digital one is good, within 1% to 2%
Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai
2018-06-13
An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.
Electric/Hybrid Vehicle Simulation
Slusser, R. A.; Chapman, C. P.; Brennand, J. P.
1985-01-01
ELVEC computer program provides vehicle designer with simulation tool for detailed studies of electric and hybrid vehicle performance and cost. ELVEC simulates performance of user-specified electric or hybrid vehicle under user specified driving schedule profile or operating schedule. ELVEC performs vehicle design and life cycle cost analysis.
Electric-hybrid-vehicle simulation
Pasma, D. C.
The simulation of electric hybrid vehicles is to be performed using experimental data to model propulsion system components. The performance of an existing ac propulsion system will be used as the baseline for comparative purposes. Hybrid components to be evaluated include electrically and mechanically driven flywheels, and an elastomeric regenerative braking system.
International Nuclear Information System (INIS)
Cook, J W S; Chapman, S C; Dendy, R O; Brady, C S
2011-01-01
We present particle-in-cell (PIC) simulations of minority energetic protons in deuterium plasmas, which demonstrate a collective instability responsible for emission near the lower hybrid frequency and its harmonics. The simulations capture the lower hybrid drift instability in a parameter regime motivated by tokamak fusion plasma conditions, and show further that the excited electromagnetic fields collectively and collisionlessly couple free energy from the protons to directed electron motion. This results in an asymmetric tail antiparallel to the magnetic field. We focus on obliquely propagating modes excited by energetic ions, whose ring-beam distribution is motivated by population inversions related to ion cyclotron emission, in a background plasma with a temperature similar to that of the core of a large tokamak plasma. A fully self-consistent electromagnetic relativistic PIC code representing all vector field quantities and particle velocities in three dimensions as functions of a single spatial dimension is used to model this situation, by evolving the initial antiparallel travelling ring-beam distribution of 3 MeV protons in a background 10 keV Maxwellian deuterium plasma with realistic ion-electron mass ratio. These simulations provide a proof-of-principle for a key plasma physics process that may be exploited in future alpha channelling scenarios for magnetically confined burning plasmas.
Hybrid Simulation of Composite Structures
DEFF Research Database (Denmark)
Høgh, Jacob Herold
experiment. The technique has primarily been used within earthquake engineering but many other fields of engineering have utilized the method with benefit. However, these previous efforts have focused on structures with a simple boundary between the numerical and physical substructure i.e. few degrees...... the transfer system and the control and monitoring techniques in the shared boundary is therefore a key issue in this type of hybrid simulation. During the research, hybrid simulation platforms have been programmed capable of running on different time scales with advanced control and monitoring techniques...
Sequence-dependent theory of oligonucleotide hybridization kinetics
International Nuclear Information System (INIS)
Marimuthu, Karthikeyan; Chakrabarti, Raj
2014-01-01
A theoretical approach to the prediction of the sequence and temperature-dependent rate constants for oligonucleotide hybridization reactions has been developed based on the theory of relaxation kinetics. One-sided and two-sided melting reaction mechanisms for oligonucleotide hybridization reactions have been considered, analyzed, modified, and compared to select a physically consistent as well as robust model for prediction of the relaxation times of DNA hybridization reactions that agrees with the experimental evidence. The temperature- and sequence-dependent parameters of the proposed model have been estimated using available experimental data. The relaxation time model that we developed has been combined with the nearest neighbor model of hybridization thermodynamics to estimate the temperature- and sequence-dependent rate constants of an oligonucleotide hybridization reaction. The model-predicted rate constants are compared to experimentally determined rate constants for the same oligonucleotide hybridization reactions. Finally, we consider a few important applications of kinetically controlled DNA hybridization reactions
Hybrid model for simulation of plasma jet injection in tokamak
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.
Bayesian inference for hybrid discrete-continuous stochastic kinetic models
International Nuclear Information System (INIS)
Sherlock, Chris; Golightly, Andrew; Gillespie, Colin S
2014-01-01
We consider the problem of efficiently performing simulation and inference for stochastic kinetic models. Whilst it is possible to work directly with the resulting Markov jump process (MJP), computational cost can be prohibitive for networks of realistic size and complexity. In this paper, we consider an inference scheme based on a novel hybrid simulator that classifies reactions as either ‘fast’ or ‘slow’ with fast reactions evolving as a continuous Markov process whilst the remaining slow reaction occurrences are modelled through a MJP with time-dependent hazards. A linear noise approximation (LNA) of fast reaction dynamics is employed and slow reaction events are captured by exploiting the ability to solve the stochastic differential equation driving the LNA. This simulation procedure is used as a proposal mechanism inside a particle MCMC scheme, thus allowing Bayesian inference for the model parameters. We apply the scheme to a simple application and compare the output with an existing hybrid approach and also a scheme for performing inference for the underlying discrete stochastic model. (paper)
Influence of thermodynamically unfavorable secondary structures on DNA hybridization kinetics
Hata, Hiroaki; Kitajima, Tetsuro
2018-01-01
Abstract Nucleic acid secondary structure plays an important role in nucleic acid–nucleic acid recognition/hybridization processes, and is also a vital consideration in DNA nanotechnology. Although the influence of stable secondary structures on hybridization kinetics has been characterized, unstable secondary structures, which show positive ΔG° with self-folding, can also form, and their effects have not been systematically investigated. Such thermodynamically unfavorable secondary structures should not be ignored in DNA hybridization kinetics, especially under isothermal conditions. Here, we report that positive ΔG° secondary structures can change the hybridization rate by two-orders of magnitude, despite the fact that their hybridization obeyed second-order reaction kinetics. The temperature dependence of hybridization rates showed non-Arrhenius behavior; thus, their hybridization is considered to be nucleation limited. We derived a model describing how ΔG° positive secondary structures affect hybridization kinetics in stopped-flow experiments with 47 pairs of oligonucleotides. The calculated hybridization rates, which were based on the model, quantitatively agreed with the experimental rate constant. PMID:29220504
Deriving simulators for hybrid Chi models
Beek, van D.A.; Man, K.L.; Reniers, M.A.; Rooda, J.E.; Schiffelers, R.R.H.
2006-01-01
The hybrid Chi language is formalism for modeling, simulation and verification of hybrid systems. The formal semantics of hybrid Chi allows the definition of provably correct implementations for simulation, verification and realtime control. This paper discusses the principles of deriving an
Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization
Shao, Jing
2015-10-27
Based on Monte Carlo simulation technology, we proposed a hybrid routine which combines reaction mechanism together with coarse-grained molecular simulation to study the kinetics of free radical polymerization. By comparing with previous experimental and simulation studies, we showed the capability of our Monte Carlo scheme on representing polymerization kinetics in batch and semi-batch processes. Various kinetics information, such as instant monomer conversion, molecular weight, and polydispersity etc. are readily calculated from Monte Carlo simulation. The kinetic constants such as polymerization rate k p is determined in the simulation without of “steady-state” hypothesis. We explored the mechanism for the variation of polymerization kinetics those observed in previous studies, as well as polymerization-induced phase separation. Our Monte Carlo simulation scheme is versatile on studying polymerization kinetics in batch and semi-batch processes.
Kinetics from Replica Exchange Molecular Dynamics Simulations.
Stelzl, Lukas S; Hummer, Gerhard
2017-08-08
Transitions between metastable states govern many fundamental processes in physics, chemistry and biology, from nucleation events in phase transitions to the folding of proteins. The free energy surfaces underlying these processes can be obtained from simulations using enhanced sampling methods. However, their altered dynamics makes kinetic and mechanistic information difficult or impossible to extract. Here, we show that, with replica exchange molecular dynamics (REMD), one can not only sample equilibrium properties but also extract kinetic information. For systems that strictly obey first-order kinetics, the procedure to extract rates is rigorous. For actual molecular systems whose long-time dynamics are captured by kinetic rate models, accurate rate coefficients can be determined from the statistics of the transitions between the metastable states at each replica temperature. We demonstrate the practical applicability of the procedure by constructing master equation (Markov state) models of peptide and RNA folding from REMD simulations.
Hybrid2 - The hybrid power system simulation model
Energy Technology Data Exchange (ETDEWEB)
Baring-Gould, E.I.; Green, H.J.; Dijk, V.A.P. van [National Renewable Energy Lab., Golden, CO (United States); Manwell, J.F. [Univ. of Massachusetts, Amherst, MA (United States)
1996-12-31
There is a large-scale need and desire for energy in remote communities, especially in the developing world; however the lack of a user friendly, flexible performance prediction model for hybrid power systems incorporating renewables hindered the analysis of hybrids as options to conventional solutions. A user friendly model was needed with the versatility to simulate the many system locations, widely varying hardware configurations, and differing control options for potential hybrid power systems. To meet these ends, researchers from the National Renewable Energy Laboratory (NREL) and the University of Massachusetts (UMass) developed the Hybrid2 software. This paper provides an overview of the capabilities, features, and functionality of the Hybrid2 code, discusses its validation and future plans. Model availability and technical support provided to Hybrid2 users are also discussed. 12 refs., 3 figs., 4 tabs.
Vlasov simulations of kinetic Alfvén waves at proton kinetic scales
Energy Technology Data Exchange (ETDEWEB)
Vásconez, C. L. [Dipartimento di Fisica, Università della Calabria, I-87036 Cosenza (Italy); Observatorio Astronómico de Quito, Escuela Politécnica Nacional, Quito (Ecuador); Valentini, F.; Veltri, P. [Dipartimento di Fisica, Università della Calabria, I-87036 Cosenza (Italy); Camporeale, E. [Centrum Wiskunde and Informatica, Amsterdam (Netherlands)
2014-11-15
Kinetic Alfvén waves represent an important subject in space plasma physics, since they are thought to play a crucial role in the development of the turbulent energy cascade in the solar wind plasma at short wavelengths (of the order of the proton gyro radius ρ{sub p} and/or inertial length d{sub p} and beyond). A full understanding of the physical mechanisms which govern the kinetic plasma dynamics at these scales can provide important clues on the problem of the turbulent dissipation and heating in collisionless systems. In this paper, hybrid Vlasov-Maxwell simulations are employed to analyze in detail the features of the kinetic Alfvén waves at proton kinetic scales, in typical conditions of the solar wind environment (proton plasma beta β{sub p} = 1). In particular, linear and nonlinear regimes of propagation of these fluctuations have been investigated in a single-wave situation, focusing on the physical processes of collisionless Landau damping and wave-particle resonant interaction. Interestingly, since for wavelengths close to d{sub p} and β{sub p} ≃ 1 (for which ρ{sub p} ≃ d{sub p}) the kinetic Alfvén waves have small phase speed compared to the proton thermal velocity, wave-particle interaction processes produce significant deformations in the core of the particle velocity distribution, appearing as phase space vortices and resulting in flat-top velocity profiles. Moreover, as the Eulerian hybrid Vlasov-Maxwell algorithm allows for a clean almost noise-free description of the velocity space, three-dimensional plots of the proton velocity distribution help to emphasize how the plasma departs from the Maxwellian configuration of thermodynamic equilibrium due to nonlinear kinetic effects.
Modeling Hybridization Kinetics of Gene Probes in a DNA Biochip Using FEMLAB
Munir, Ahsan; Waseem, Hassan; Williams, Maggie R.; Stedtfeld, Robert D.; Gulari, Erdogan; Tiedje, James M.; Hashsham, Syed A.
2017-01-01
Microfluidic DNA biochips capable of detecting specific DNA sequences are useful in medical diagnostics, drug discovery, food safety monitoring and agriculture. They are used as miniaturized platforms for analysis of nucleic acids-based biomarkers. Binding kinetics between immobilized single stranded DNA on the surface and its complementary strand present in the sample are of interest. To achieve optimal sensitivity with minimum sample size and rapid hybridization, ability to predict the kinetics of hybridization based on the thermodynamic characteristics of the probe is crucial. In this study, a computer aided numerical model for the design and optimization of a flow-through biochip was developed using a finite element technique packaged software tool (FEMLAB; package included in COMSOL Multiphysics) to simulate the transport of DNA through a microfluidic chamber to the reaction surface. The model accounts for fluid flow, convection and diffusion in the channel and on the reaction surface. Concentration, association rate constant, dissociation rate constant, recirculation flow rate, and temperature were key parameters affecting the rate of hybridization. The model predicted the kinetic profile and signal intensities of eighteen 20-mer probes targeting vancomycin resistance genes (VRGs). Predicted signal intensities and hybridization kinetics strongly correlated with experimental data in the biochip (R2 = 0.8131). PMID:28555058
Modeling Hybridization Kinetics of Gene Probes in a DNA Biochip Using FEMLAB
Directory of Open Access Journals (Sweden)
Ahsan Munir
2017-05-01
Full Text Available Microfluidic DNA biochips capable of detecting specific DNA sequences are useful in medical diagnostics, drug discovery, food safety monitoring and agriculture. They are used as miniaturized platforms for analysis of nucleic acids-based biomarkers. Binding kinetics between immobilized single stranded DNA on the surface and its complementary strand present in the sample are of interest. To achieve optimal sensitivity with minimum sample size and rapid hybridization, ability to predict the kinetics of hybridization based on the thermodynamic characteristics of the probe is crucial. In this study, a computer aided numerical model for the design and optimization of a flow-through biochip was developed using a finite element technique packaged software tool (FEMLAB; package included in COMSOL Multiphysics to simulate the transport of DNA through a microfluidic chamber to the reaction surface. The model accounts for fluid flow, convection and diffusion in the channel and on the reaction surface. Concentration, association rate constant, dissociation rate constant, recirculation flow rate, and temperature were key parameters affecting the rate of hybridization. The model predicted the kinetic profile and signal intensities of eighteen 20-mer probes targeting vancomycin resistance genes (VRGs. Predicted signal intensities and hybridization kinetics strongly correlated with experimental data in the biochip (R2 = 0.8131.
Hybrid Simulations of Plasma-Neutral-Dust Interactions at Enceladus
International Nuclear Information System (INIS)
Omidi, N.; Russell, C. T.; Jia, Y. D.; Tokar, R. L.; Farrell, W. M.; Kurth, W. S.; Gurnett, D. A.; Leisner, J. S.
2010-01-01
Through ejection from its southern hemisphere, Enceladus is a dominant source of neutral gas and dust in Saturn's inner magnetosphere. The interaction of the corotating plasma with the gas and dust modifies the plasma environment around Enceladus. We use 3-D hybrid (kinetic ions, fluid electrons) simulations to examine the effects of gas and dust on the nature of the interaction region and use Cassini observations to constrain their properties.
CHEMSIMUL: A simulator for chemical kinetics
DEFF Research Database (Denmark)
Kirkegaard, P.; Bjergbakke, E.
1999-01-01
CHEMSIMUL is a computer program system for numerical simulation of chemical reaction systems. It can be used for modeling complex kinetics in many contexts, in particular radiolytic processes. It contains a translator module and a module for solving theresulting coupled nonlinear ordinary...
Local hybrid functionals: An assessment for thermochemical kinetics
International Nuclear Information System (INIS)
Kaupp, Martin; Bahmann, Hilke; Arbuznikov, Alexei V.
2007-01-01
Local hybrid functionals with position-dependent exact-exchange admixture are a new class of exchange-correlation functionals in density functional theory that promise to advance the available accuracy in many areas of application. Local hybrids with different local mixing functions (LMFs) governing the position dependence are validated for the heats of formation of the extended G3/99 set, and for two sets of barriers of hydrogen-transfer and heavy-atom transfer reactions (HTBH38 and NHTBH38 databases). A simple local hybrid Lh-SVWN with only Slater and exact exchange plus local correlation and a one-parameter LMF, g(r)=b(τ W (r)/τ(r)), performs best and provides overall mean absolute errors for thermochemistry and kinetics that are a significant improvement over standard state-of-the-art global hybrid functionals. In particular, this local hybrid functional does not suffer from the systematic deterioration that standard functionals exhibit for larger molecules. In contrast, local hybrids based on generalized gradient approximation exchange tend to give rise to nonintuitive LMFs, and no improved functionals have been obtained along this route. The LMF is a real-space function and thus can be analyzed in detail. We use, in particular, graphical analyses to rationalize the performance of different local hybrids for thermochemistry and reaction barriers
Kinetic energy recovery and power management for hybrid electric vehicles
Suntharalingam, P
2011-01-01
The major contribution of the work presented in this thesis is a thorough investigation of the constraints on regenerative braking and kinetic energy recovery enhancement for electric/hybrid electric vehicles during braking. Regenerative braking systems provide an opportunity to recycle the braking energy, which is otherwise dissipated as heat in the brake pads. However, braking energy harnessing is a relatively new concept in the automotive sector which still requires further research and de...
Kinetic simulation on collisional bounded plasma
International Nuclear Information System (INIS)
Zhu, S.P.; Sato, Tetsuya; Tomita, Yukihiro; Hatori, Tadatsugu
1998-01-01
A self-consistent kinetic simulation model on collisional bounded plasma is presented. The electric field is given by solving Poisson equation and collisions among particles (including charged particles and neutral particles) are included. The excitation and ionization of neutral particle, and recombination are also contained in the present model. The formation of potential structure near a boundary for a discharge system was used as an application of this model. (author)
Kinetics and hybrid kinetic-fluid models for nonequilibrium gas and plasmas
International Nuclear Information System (INIS)
Crouseilles, N.
2004-12-01
For a few decades, the application of the physics of plasmas has appeared in different fields like laser-matter interaction, astrophysics or thermonuclear fusion. In this thesis, we are interested in the modeling and the numerical study of nonequilibrium gas and plasmas. To describe such systems, two ways are usually used: the fluid description and the kinetic description. When we study a nonequilibrium system, fluid models are not sufficient and a kinetic description have to be used. However, solving a kinetic model requires the discretization of a large number of variables, which is quite expensive from a numerical point of view. The aim of this work is to propose a hybrid kinetic-fluid model thanks to a domain decomposition method in the velocity space. The derivation of the hybrid model is done in two different contexts: the rarefied gas context and the more complicated plasmas context. The derivation partly relies on Levermore's entropy minimization approach. The so-obtained model is then discretized and validated on various numerical test cases. In a second stage, a numerical study of a fully kinetic model is presented. A collisional plasma constituted of electrons and ions is considered through the Vlasov-Poisson-Fokker-Planck-Landau equation. Then, a numerical scheme which preserves total mass and total energy is presented. This discretization permits in particular a numerical study of the Landau damping. (author)
DNA hybridization kinetics: zippering, internal displacement and sequence dependence.
Ouldridge, Thomas E; Sulc, Petr; Romano, Flavio; Doye, Jonathan P K; Louis, Ard A
2013-10-01
Although the thermodynamics of DNA hybridization is generally well established, the kinetics of this classic transition is less well understood. Providing such understanding has new urgency because DNA nanotechnology often depends critically on binding rates. Here, we explore DNA oligomer hybridization kinetics using a coarse-grained model. Strand association proceeds through a complex set of intermediate states, with successful binding events initiated by a few metastable base-pairing interactions, followed by zippering of the remaining bonds. But despite reasonably strong interstrand interactions, initial contacts frequently dissociate because typical configurations in which they form differ from typical states of similar enthalpy in the double-stranded equilibrium ensemble. Initial contacts must be stabilized by two or three base pairs before full zippering is likely, resulting in negative effective activation enthalpies. Non-Arrhenius behavior arises because the number of base pairs required for nucleation increases with temperature. In addition, we observe two alternative pathways-pseudoknot and inchworm internal displacement-through which misaligned duplexes can rearrange to form duplexes. These pathways accelerate hybridization. Our results explain why experimentally observed association rates of GC-rich oligomers are higher than rates of AT- rich equivalents, and more generally demonstrate how association rates can be modulated by sequence choice.
Kinetic simulations in plasmas: a general view and some applications
Energy Technology Data Exchange (ETDEWEB)
Alves, Maria Virginia [Instituto Nacional de Pesquisas Espaciais (INPE), Sao Jose dos Campos, SP (Brazil). Lab. Associado de Plasma]. E-mail: alves@plasma.inpe.br
1999-07-01
In these lecture notes we talk about kinetic simulations plasma physics. We present a general view of the different approach that can be given to kinetic plasmas depending on the physical problem to be investigated. Some applications of kinetic simulations to space plasma phenomena and Pierce electrodes are introduced. (author)
Kinetic simulations in plasmas: a general view and some applications
International Nuclear Information System (INIS)
Alves, Maria Virginia
1999-01-01
In these lecture notes we talk about kinetic simulations plasma physics. We present a general view of the different approach that can be given to kinetic plasmas depending on the physical problem to be investigated. Some applications of kinetic simulations to space plasma phenomena and Pierce electrodes are introduced. (author)
CHEMSIMUL: A simulator for chemical kinetics
International Nuclear Information System (INIS)
Kirkegaard, P.; Bjergbakke, E.
1999-01-01
CHEMSIMUL is a computer program system for numerical simulation of chemical reaction systems. It can be used for modeling complex kinetics in many contexts, in particular radiolytic processes. It contains a translator module and a module for solving the resulting coupled nonlinear ordinary differential equations. An overview of the program system is given, and its use is illustrated by examples. A number of special features are described, in particular a method for verifying the mass balance. Moreover, the document contains a complete User's Guide for running CHEMSIMUL on a PC or another computer. Finally, the mathematical implementation is discussed. (au)
Simulation of Hybrid Solar Dryer
International Nuclear Information System (INIS)
Yunus, Y M; Al-Kayiem, H H
2013-01-01
The efficient performance of a solar dryer is mainly depending on the good distribution of the thermal and flow field inside the dryer body. This paper presents simulation results of a solar dryer with a biomass burner as backup heater. The flow and thermal fields were simulated by CFD tools under different operational modes. GAMBIT software was used for the model and grid generation while FLUENT software was used to simulate the velocity and temperature distribution inside the dryer body. The CFD simulation procedure was validated by comparing the simulation results with experimental measurement. The simulation results show acceptable agreement with the experimental measurements. The simulations have shown high temperature spot with very low velocity underneath the solar absorber and this is an indication for the poor design. Many other observations have been visualized from the temperature and flow distribution which cannot be captured by experimental measurements.
Hybrid simulation models of production networks
Kouikoglou, Vassilis S
2001-01-01
This book is concerned with a most important area of industrial production, that of analysis and optimization of production lines and networks using discrete-event models and simulation. The book introduces a novel approach that combines analytic models and discrete-event simulation. Unlike conventional piece-by-piece simulation, this method observes a reduced number of events between which the evolution of the system is tracked analytically. Using this hybrid approach, several models are developed for the analysis of production lines and networks. The hybrid approach combines speed and accuracy for exceptional analysis of most practical situations. A number of optimization problems, involving buffer design, workforce planning, and production control, are solved through the use of hybrid models.
Exact Turbulence Law in Collisionless Plasmas: Hybrid Simulations
Hellinger, P.; Verdini, A.; Landi, S.; Franci, L.; Matteini, L.
2017-12-01
An exact vectorial law for turbulence in homogeneous incompressible Hall-MHD is derived and tested in two-dimensional hybrid simulations of plasma turbulence. The simulations confirm the validity of the MHD exact law in the kinetic regime, the simulated turbulence exhibits a clear inertial range on large scales where the MHD cascade flux dominates. The simulation results also indicate that in the sub-ion range the cascade continues via the Hall term and that the total cascade rate tends to decrease at around the ion scales, especially in high-beta plasmas. This decrease is like owing to formation of non-thermal features, such as collisionless ion energization, that can not be retained in the Hall MHD approximation.
Kinetic Simulations of Dense Plasma Focus Breakdown
Schmidt, A.; Higginson, D. P.; Jiang, S.; Link, A.; Povilus, A.; Sears, J.; Bennett, N.; Rose, D. V.; Welch, D. R.
2015-11-01
A dense plasma focus (DPF) device is a type of plasma gun that drives current through a set of coaxial electrodes to assemble gas inside the device and then implode that gas on axis to form a Z-pinch. This implosion drives hydrodynamic and kinetic instabilities that generate strong electric fields, which produces a short intense pulse of x-rays, high-energy (>100 keV) electrons and ions, and (in deuterium gas) neutrons. A strong factor in pinch performance is the initial breakdown and ionization of the gas along the insulator surface separating the two electrodes. The smoothness and isotropy of this ionized sheath are imprinted on the current sheath that travels along the electrodes, thus making it an important portion of the DPF to both understand and optimize. Here we use kinetic simulations in the Particle-in-cell code LSP to model the breakdown. Simulations are initiated with neutral gas and the breakdown modeled self-consistently as driven by a charged capacitor system. We also investigate novel geometries for the insulator and electrodes to attempt to control the electric field profile. The initial ionization fraction of gas is explored computationally to gauge possible advantages of pre-ionization which could be created experimentally via lasers or a glow-discharge. Prepared by LLNL under Contract DE-AC52-07NA27344.
TRNSYS HYBRID wind diesel PV simulator
Energy Technology Data Exchange (ETDEWEB)
Quinlan, P.J.A.; Mitchell, J.W.; Klein, S.A.; Beckman, W.A.; Blair, N.J. [Univ. of Wisconsin, Madison, WI (United States)
1996-12-31
The Solar Energy Laboratory (SEL) has developed a wind diesel PV hybrid systems simulator, UW-HYBRID 1.0, an application of the TRNSYS 14.2 time-series simulation environment. An AC/DC bus links up to five diesels and wind turbine models, along with PV modules, a battery bank, and an AC/DC converter. Multiple units can be selected. PV system simulations include solar angle and peak power tracking options. Weather data are Typical Meteorological Year data, parametrically generated synthesized data, or external data files. PV performance simulations rely on long-standing SEL-developed algorithms. Loads data are read as scalable time series. Diesel simulations include estimated fuel-use and waste heat output, and are dispatched using a least-cost of fuel strategy. Wind system simulations include varying air density, wind shear and wake effects. Time step duration is user-selectable. UW-HYBRID 1.0 runs in Windows{reg_sign}, with TRNSED providing a customizable user interface. 12 refs., 6 figs.
Hybrid simulation of electrode plasmas in high-power diodes
International Nuclear Information System (INIS)
Welch, Dale R.; Rose, David V.; Bruner, Nichelle; Clark, Robert E.; Oliver, Bryan V.; Hahn, Kelly D.; Johnston, Mark D.
2009-01-01
New numerical techniques for simulating the formation and evolution of cathode and anode plasmas have been successfully implemented in a hybrid code. The dynamics of expanding electrode plasmas has long been recognized as a limiting factor in the impedance lifetimes of high-power vacuum diodes and magnetically insulated transmission lines. Realistic modeling of such plasmas is being pursued to aid in understanding the operating characteristics of these devices as well as establishing scaling relations for reliable extrapolation to higher voltages. Here, in addition to kinetic and fluid modeling, a hybrid particle-in-cell technique is described that models high density, thermal plasmas as an inertial fluid which transitions to kinetic electron or ion macroparticles above a prescribed energy. The hybrid technique is computationally efficient and does not require resolution of the Debye length. These techniques are first tested on a simple planar diode then applied to the evolution of both cathode and anode plasmas in a high-power self-magnetic pinch diode. The impact of an intense electron flux on the anode surface leads to rapid heating of contaminant material and diode impedance loss.
Recent progress of hybrid simulation for energetic particles and MHD
International Nuclear Information System (INIS)
Todo, Y.
2013-01-01
Several hybrid simulation models have been constructed to study the evolution of Alfven eigenmodes destabilized by energetic particles. Recent hybrid simulation results of energetic particle driven instabilities are presented in this paper. (J.P.N.)
Hybrid Fluid/Kinetic Modeling Of Magnetized High Energy Density Plasmas
Hansen, David; Held, Eric; King, Jacob; Stoltz, Peter; Masti, Robert; Srinivasan, Bhuvana
2017-10-01
MHD modeling with an equation of state (EOS) of the Rayleigh-Taylor (RT) instabily in Z indicates that it is seeded by the electro-thermal instability. Large thermodynamic drives associated with gradients at the interface between the liner and the coronal regions distort distribution functions and likely lead to non-local transport effects in a plasma which varies from weakly to strongly coupled. In this work, we discuss using effective potential theory along with a Chapman-Ensksog-like (CEL) formalism to develop hybrid fluid/kinetic modeling capabilities for these plasmas. Effective potential theory addresses the role of Coulomb collisions on transport across coupling regimes and the CEL approach bridges the gap between full-blow kinetic simulations and the EOS tables, which only depend locally on density and temperature. Quantitative results on the Spitzer problem across coupling coupling regimes will be presented as a first step. DOE Grant No. DE-SC0016525.
Multiscale Hy3S: Hybrid stochastic simulation for supercomputers
Directory of Open Access Journals (Sweden)
Kaznessis Yiannis N
2006-02-01
Full Text Available Abstract Background Stochastic simulation has become a useful tool to both study natural biological systems and design new synthetic ones. By capturing the intrinsic molecular fluctuations of "small" systems, these simulations produce a more accurate picture of single cell dynamics, including interesting phenomena missed by deterministic methods, such as noise-induced oscillations and transitions between stable states. However, the computational cost of the original stochastic simulation algorithm can be high, motivating the use of hybrid stochastic methods. Hybrid stochastic methods partition the system into multiple subsets and describe each subset as a different representation, such as a jump Markov, Poisson, continuous Markov, or deterministic process. By applying valid approximations and self-consistently merging disparate descriptions, a method can be considerably faster, while retaining accuracy. In this paper, we describe Hy3S, a collection of multiscale simulation programs. Results Building on our previous work on developing novel hybrid stochastic algorithms, we have created the Hy3S software package to enable scientists and engineers to both study and design extremely large well-mixed biological systems with many thousands of reactions and chemical species. We have added adaptive stochastic numerical integrators to permit the robust simulation of dynamically stiff biological systems. In addition, Hy3S has many useful features, including embarrassingly parallelized simulations with MPI; special discrete events, such as transcriptional and translation elongation and cell division; mid-simulation perturbations in both the number of molecules of species and reaction kinetic parameters; combinatorial variation of both initial conditions and kinetic parameters to enable sensitivity analysis; use of NetCDF optimized binary format to quickly read and write large datasets; and a simple graphical user interface, written in Matlab, to help users
Vlasov simulations of Kinetic Alfven Waves at proton kinetic scales
C.L. Vasconez; F. Valentini (Francesco); E. Camporeale (Enrico); P. Veltri
2014-01-01
htmlabstractKinetic Alfv ́en waves represent an important subject in space plasma physics, since they are thought to play a crucial role in the development of the turbulent energy cascade in the solar wind plasma at short wavelengths (of the order of the proton inertial length d p and beyond). A
Key parameters analysis of hybrid HEMP simulator
International Nuclear Information System (INIS)
Mao Congguang; Zhou Hui
2009-01-01
According to the new standards on the high-altitude electromagnetic pulse (HEMP) developed by International Electrotechnical Commission (IEC), the target parameter requirements of the key structure of the hybrid HEMP simulator are decomposed. Firstly, the influences of the different excitation sources and biconical structures to the key parameters of the radiated electric field wave shape are investigated and analyzed. Then based on the influence curves the target parameter requirements of the pulse generator are proposed. Finally the appropriate parameters of the biconical structure and the excitation sources are chosen, and the computational result of the electric field in free space is presented. The results are of great value for the design of the hybrid HEMP simulator. (authors)
Hybrid Method Simulation of Slender Marine Structures
DEFF Research Database (Denmark)
Christiansen, Niels Hørbye
This present thesis consists of an extended summary and five appended papers concerning various aspects of the implementation of a hybrid method which combines classical simulation methods and artificial neural networks. The thesis covers three main topics. Common for all these topics...... only recognize patterns similar to those comprised in the data used to train the network. Fatigue life evaluation of marine structures often considers simulations of more than a hundred different sea states. Hence, in order for this method to be useful, the training data must be arranged so...... that a single neural network can cover all relevant sea states. The applicability and performance of the present hybrid method is demonstrated on a numerical model of a mooring line attached to a floating offshore platform. The second part of the thesis demonstrates how sequential neural networks can be used...
Numerical Simulation of the Kinetic Critical Nucleus
Sanada, Masaaki; Nishioka, Kazumi; Okada, Masahumi; Maksimov, Igor, L.
1997-01-01
Our main interest is to see whether the number density indicates a peak at the kinetically stable critical nucleus due to its kinetical stability. We have numerically calculated the time evolution of the number densities of clusters in the case of water vapor nucleation. We employ the condition in which the difference between the size of the thermodynamic crtitical nucleus and that of the kinetic one is appreciable. The results show that the peak does not appear in the number densities of clu...
Dynamic Hybrid Simulation of the Lunar Wake During ARTEMIS Crossing
Wiehle, S.; Plaschke, F.; Angelopoulos, V.; Auster, H.; Glassmeier, K.; Kriegel, H.; Motschmann, U. M.; Mueller, J.
2010-12-01
The interaction of the highly dynamic solar wind with the Moon is simulated with the A.I.K.E.F. (Adaptive Ion Kinetic Electron Fluid) code for the ARTEMIS P1 flyby on February 13, 2010. The A.I.K.E.F. hybrid plasma simulation code is the improved version of the Braunschweig code. It is able to automatically increase simulation grid resolution in areas of interest during runtime, which greatly increases resolution as well as performance. As the Moon has no intrinsic magnetic field and no ionosphere, the solar wind particles are absorbed at its surface, resulting in the formation of the lunar wake at the nightside. The solar wind magnetic field is basically convected through the Moon and the wake is slowly filled up with solar wind particles. However, this interaction is strongly influenced by the highly dynamic solar wind during the flyby. This is considered by a dynamic variation of the upstream conditions in the simulation using OMNI solar wind measurement data. By this method, a very good agreement between simulation and observations is achieved. The simulations show that the stationary structure of the lunar wake constitutes a tableau vivant in space representing the well-known Friedrichs diagram for MHD waves.
HTTR plant dynamic simulation using a hybrid computer
International Nuclear Information System (INIS)
Shimazaki, Junya; Suzuki, Katsuo; Nabeshima, Kunihiko; Watanabe, Koichi; Shinohara, Yoshikuni; Nakagawa, Shigeaki.
1990-01-01
A plant dynamic simulation of High-Temperature Engineering Test Reactor has been made using a new-type hybrid computer. This report describes a dynamic simulation model of HTTR, a hybrid simulation method for SIMSTAR and some results obtained from dynamics analysis of HTTR simulation. It concludes that the hybrid plant simulation is useful for on-line simulation on account of its capability of computation at high speed, compared with that of all digital computer simulation. With sufficient accuracy, 40 times faster computation than real time was reached only by changing an analog time scale for HTTR simulation. (author)
Niemeyer, Kyle; Sung, Chih-Jen
2018-01-01
Lightning talk slide describing the "SLACKHA: Software Library for Accelerating Chemical Kinetics on Hybrid Architectures" project at the 2018 NSF SI2 PI meeting: https://si2-pi-community.github.io/2018-meeting/
Fully kinetic simulations of megajoule-scale dense plasma focus
Energy Technology Data Exchange (ETDEWEB)
Schmidt, A.; Link, A.; Tang, V.; Halvorson, C.; May, M. [Lawrence Livermore National Laboratory, Livermore California 94550 (United States); Welch, D. [Voss Scientific, LLC, Albuquerque, New Mexico 87108 (United States); Meehan, B. T.; Hagen, E. C. [National Security Technologies, LLC, Las Vegas, Nevada 89030 (United States)
2014-10-15
Dense plasma focus (DPF) Z-pinch devices are sources of copious high energy electrons and ions, x-rays, and neutrons. Megajoule-scale DPFs can generate 10{sup 12} neutrons per pulse in deuterium gas through a combination of thermonuclear and beam-target fusion. However, the details of the neutron production are not fully understood and past optimization efforts of these devices have been largely empirical. Previously, we reported on the first fully kinetic simulations of a kilojoule-scale DPF and demonstrated that both kinetic ions and kinetic electrons are needed to reproduce experimentally observed features, such as charged-particle beam formation and anomalous resistivity. Here, we present the first fully kinetic simulation of a MegaJoule DPF, with predicted ion and neutron spectra, neutron anisotropy, neutron spot size, and time history of neutron production. The total yield predicted by the simulation is in agreement with measured values, validating the kinetic model in a second energy regime.
International Nuclear Information System (INIS)
Denavit, J.
1978-01-01
The research is directed toward the development and testing of new numerical methods for particle and hybrid simulation of plasmas and their application to physical problems of current significance to Magnetic Fusion Energy. During the past year, research on the project has been concerned with the following specific problems: (1) analysis and computer simulations of the dissipative trapped-electron instability in tokamaks; (2) long-time-scale algorithms for numerical solutions of the drift-kinetic equation; and (3) computer simulation of field-reversed ion ring stability
Computer simulation of kinetic properties of plasmas. Progress report, October 1, 1978-June 30, 1979
International Nuclear Information System (INIS)
Denavit, J.
1979-01-01
The research is directed toward the development and testing of new numerical methods for particle and hybrid simulation of plasmas, and their application to physical problems of current significance to Magnetic Fusion Energy. During the present period, research on the project has been concerned with the following specific problems: (1) Computer simulations of drift and dissipative trapped-electron instabilities in tokamaks, including radial dependence and shear stabilization. (2) Long-time-scale algorithms for numerical solutions of the drift-kinetic equation. (3) Computer simulation of field-reversed ion ring stability. (4) Nonlinear, single-mode saturation of the bump-on-tail instability
Global gyrokinetic and fluid hybrid simulations of tokamaks and stellarators
Energy Technology Data Exchange (ETDEWEB)
Cole, Michael David John
2016-07-15
Achieving commercial production of electricity by magnetic confinement fusion requires improvements in energy and particle confinement. In order to better understand and optimise confinement, numerical simulations of plasma phenomena are useful. One particularly challenging regime is that in which long wavelength MHD phenomena interact with kinetic phenomena. In such a regime, global electromagnetic gyrokinetic simulations are necessary. In this regime, computational requirements have been excessive for Eulerian methods, while Particle-in-Cell (PIC) methods have been particularly badly affected by the 'cancellation problem', a numerical problem resulting from the structure of the electromagnetic gyrokinetic equations. A number of researchers have been working on mitigating this problem with some significant successes. Another alternative to mitigating the problem is to move to a hybrid system of fluid and gyrokinetic equations. At the expense of reducing the physical content of the numerical model, particularly electron kinetic physics, it is possible in this way to perform global electromagnetic PIC simulations retaining ion gyrokinetic effects but eliminating the cancellation problem. The focus of this work has been the implementation of two such hybrid models into the gyrokinetic code EUTERPE. The two models treat electrons and the entire bulk plasma respectively as a fluid. Both models are additionally capable of considering the self-consistent interaction of an energetic ion species, described gyrokinetically, with the perturbed fields. These two models have been successfully benchmarked in linear growth rate and frequency against other codes for a Toroidal Alfven Eigenmode (TAE) case in both the linear and non-linear regimes. The m=1 internal kink mode, which is particularly challenging in terms of the fully gyrokinetic cancellation problem, has also been successfully benchmarked using the hybrid models with the MHD eigenvalue code CKA. Non
Global gyrokinetic and fluid hybrid simulations of tokamaks and stellarators
International Nuclear Information System (INIS)
Cole, Michael David John
2016-01-01
Achieving commercial production of electricity by magnetic confinement fusion requires improvements in energy and particle confinement. In order to better understand and optimise confinement, numerical simulations of plasma phenomena are useful. One particularly challenging regime is that in which long wavelength MHD phenomena interact with kinetic phenomena. In such a regime, global electromagnetic gyrokinetic simulations are necessary. In this regime, computational requirements have been excessive for Eulerian methods, while Particle-in-Cell (PIC) methods have been particularly badly affected by the 'cancellation problem', a numerical problem resulting from the structure of the electromagnetic gyrokinetic equations. A number of researchers have been working on mitigating this problem with some significant successes. Another alternative to mitigating the problem is to move to a hybrid system of fluid and gyrokinetic equations. At the expense of reducing the physical content of the numerical model, particularly electron kinetic physics, it is possible in this way to perform global electromagnetic PIC simulations retaining ion gyrokinetic effects but eliminating the cancellation problem. The focus of this work has been the implementation of two such hybrid models into the gyrokinetic code EUTERPE. The two models treat electrons and the entire bulk plasma respectively as a fluid. Both models are additionally capable of considering the self-consistent interaction of an energetic ion species, described gyrokinetically, with the perturbed fields. These two models have been successfully benchmarked in linear growth rate and frequency against other codes for a Toroidal Alfven Eigenmode (TAE) case in both the linear and non-linear regimes. The m=1 internal kink mode, which is particularly challenging in terms of the fully gyrokinetic cancellation problem, has also been successfully benchmarked using the hybrid models with the MHD eigenvalue code CKA. Non-linear simulations
Scalable Simulation of Electromagnetic Hybrid Codes
International Nuclear Information System (INIS)
Perumalla, Kalyan S.; Fujimoto, Richard; Karimabadi, Dr. Homa
2006-01-01
New discrete-event formulations of physics simulation models are emerging that can outperform models based on traditional time-stepped techniques. Detailed simulation of the Earth's magnetosphere, for example, requires execution of sub-models that are at widely differing timescales. In contrast to time-stepped simulation which requires tightly coupled updates to entire system state at regular time intervals, the new discrete event simulation (DES) approaches help evolve the states of sub-models on relatively independent timescales. However, parallel execution of DES-based models raises challenges with respect to their scalability and performance. One of the key challenges is to improve the computation granularity to offset synchronization and communication overheads within and across processors. Our previous work was limited in scalability and runtime performance due to the parallelization challenges. Here we report on optimizations we performed on DES-based plasma simulation models to improve parallel performance. The net result is the capability to simulate hybrid particle-in-cell (PIC) models with over 2 billion ion particles using 512 processors on supercomputing platforms
Hybrid simulation techniques applied to the earth's bow shock
Winske, D.; Leroy, M. M.
1985-01-01
The application of a hybrid simulation model, in which the ions are treated as discrete particles and the electrons as a massless charge-neutralizing fluid, to the study of the earth's bow shock is discussed. The essentials of the numerical methods are described in detail; movement of the ions, solution of the electromagnetic fields and electron fluid equations, and imposition of appropriate boundary and initial conditions. Examples of results of calculations for perpendicular shocks are presented which demonstrate the need for a kinetic treatment of the ions to reproduce the correct ion dynamics and the corresponding shock structure. Results for oblique shocks are also presented to show how the magnetic field and ion motion differ from the perpendicular case.
Molecular Dynamics Simulations of Kinetic Models for Chiral Dominance in Soft Condensed Matter
DEFF Research Database (Denmark)
Toxvaerd, Søren
2001-01-01
Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality......Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality...
Operational High Resolution Chemical Kinetics Simulation, Phase I
National Aeronautics and Space Administration — Numerical simulations of chemical kinetics are critical to addressing urgent issues in both the developed and developing world. Ongoing demand for higher resolution...
Odd-flavor Simulations by the Hybrid Monte Carlo
Takaishi, Tetsuya; Takaishi, Tetsuya; De Forcrand, Philippe
2001-01-01
The standard hybrid Monte Carlo algorithm is known to simulate even flavors QCD only. Simulations of odd flavors QCD, however, can be also performed in the framework of the hybrid Monte Carlo algorithm where the inverse of the fermion matrix is approximated by a polynomial. In this exploratory study we perform three flavors QCD simulations. We make a comparison of the hybrid Monte Carlo algorithm and the R-algorithm which also simulates odd flavors systems but has step-size errors. We find that results from our hybrid Monte Carlo algorithm are in agreement with those from the R-algorithm obtained at very small step-size.
Gyrokinetic Electron and Fully Kinetic Ion Particle Simulation of Collisionless Plasma Dynamics
Energy Technology Data Exchange (ETDEWEB)
Yu Lin; Xueyi Wang; Liu Chen; Zhihong Lin
2009-08-11
Fully kinetic-particle simulations and hybrid simulations have been utilized for decades to investigate various fundamental plasma processes, such as magnetic reconnection, fast compressional waves, and wave-particle interaction. Nevertheless, due to disparate temporal and spatial scales between electrons and ions, existing fully kinetic-particle codes have to employ either unrealistically high electron-to-ion mass ratio, me/mi, or simulation domain limited to a few or a few ten's of the ion Larmor radii, or/and time much less than the global Alfven time scale in order to accommodate available computing resources. On the other hand, in the hybrid simulation, the ions are treated as fully kinetic particles but the electrons are treated as a massless fluid. The electron kinetic effects, e.g., wave-particle resonances and finite electron Larmor radius effects, are completely missing. Important physics, such as the electron transit time damping of fast compressional waves or the triggering mechanism of magnetic reconnection in collisionless plasmas is absent in the hybrid codes. Motivated by these considerations and noting that dynamics of interest to us has frequencies lower than the electron gyrofrequency, we planned to develop an innovative particle simulation model, gyrokinetic (GK) electrons and fully kinetic (FK) ions. In the GK-electron and FK-ion (GKe/FKi) particle simulation model, the rapid electron cyclotron motion is removed, while keeping finite electron Larmor radii, realistic me/mi ratio, wave-particle interactions, and off-diagonal components of electron pressure tensor. The computation power can thus be significantly improved over that of the full-particle codes. As planned in the project DE-FG02-05ER54826, we have finished the development of the new GK-electron and FK-ion scheme, finished its benchmark for a uniform plasma in 1-D, 2-D, and 3-D systems against linear waves obtained from analytical theories, and carried out a further convergence
Gyrokinetic Electron and Fully Kinetic Ion Particle Simulation of Collisionless Plasma Dynamics
International Nuclear Information System (INIS)
Lin, Yu; Wang, Xueyi; Chen, Liu; Lin, Zhihong
2009-01-01
Fully kinetic-particle simulations and hybrid simulations have been utilized for decades to investigate various fundamental plasma processes, such as magnetic reconnection, fast compressional waves, and wave-particle interaction. Nevertheless, due to disparate temporal and spatial scales between electrons and ions, existing fully kinetic-particle codes have to employ either unrealistically high electron-to-ion mass ratio, me/mi, or simulation domain limited to a few or a few ten's of the ion Larmor radii, or/and time much less than the global Alfven time scale in order to accommodate available computing resources. On the other hand, in the hybrid simulation, the ions are treated as fully kinetic particles but the electrons are treated as a massless fluid. The electron kinetic effects, e.g., wave-particle resonances and finite electron Larmor radius effects, are completely missing. Important physics, such as the electron transit time damping of fast compressional waves or the triggering mechanism of magnetic reconnection in collisionless plasmas is absent in the hybrid codes. Motivated by these considerations and noting that dynamics of interest to us has frequencies lower than the electron gyrofrequency, we planned to develop an innovative particle simulation model, gyrokinetic (GK) electrons and fully kinetic (FK) ions. In the GK-electron and FK-ion (GKe/FKi) particle simulation model, the rapid electron cyclotron motion is removed, while keeping finite electron Larmor radii, realistic me/mi ratio, wave-particle interactions, and off-diagonal components of electron pressure tensor. The computation power can thus be significantly improved over that of the full-particle codes. As planned in the project DE-FG02-05ER54826, we have finished the development of the new GK-electron and FK-ion scheme, finished its benchmark for a uniform plasma in 1-D, 2-D, and 3-D systems against linear waves obtained from analytical theories, and carried out a further convergence test
Hydrodenitrogenation mechanism of aromatic amines. Kinetic study and simulation
International Nuclear Information System (INIS)
D'Araujo, P.A.P.
1994-06-01
The decomposition of model molecules reacting alone or in competition was studied in a fixed bed reactor at 623 K and 7 MPa over a sulfided NiMo/Al 2 O 3 catalyst. The inhibiting effect of H 2 S and some nitrogen molecules, namely quinoline type compounds plays a major role in the transformation of anilines intermediates. On the other hand H 2 S acts as a cocatalyst and promote carbon-nitrogen bond cleavage, specially at low H 2 S partial pressure. When the H 2 S partial pressure is greater than the nitrogen compound partial pressure an inhibiting effect of H 2 S occurs and its promoting effect on carbon-nitrogen bond cleavage is cancelled. Hydrogen has a positive but moderate effect in hydrogenation steps. The mechanism of carbon-nitrogen bond scission depends on the structure of the nitrogen molecule namely on the hybridization of the carbon atom bearing the nitrogen atom. If the carbon a with respect to the nitrogen is monosubstituted the mechanism is essentially a nucleophilic substitution. When the degree of substitution increases the elimination mechanism becomes more important and the two mechanisms are in competition. With a sulfided catalyst, H 2 S from the gas phase doesn't change the importance of each mechanism, it just increases the rate of the reaction. In the presence of an oxide catalyst the contribution of the two mechanisms change. This result shows the importance of the sulphur species from the surface. Using isotopic exchange we could demonstrate that the sites able to dissociate H 2 S and H 2 are the same, and that the dissociation is of heterolytic nature. The kinetic modeling of hydrotreatment reactions using the CHEMKIN/SURFACE CHEMKIN package seems to be a convenient method in order to understand the kinetic and mechanistic phenomena in hydrodenitrogenation. The preliminary simulations in the case of 2.6 diethylaniline showed that only one type of site is not sufficient in order to account for the experimental results. Further simulations
A nondissipative simulation method for the drift kinetic equation
International Nuclear Information System (INIS)
Watanabe, Tomo-Hiko; Sugama, Hideo; Sato, Tetsuya
2001-07-01
With the aim to study the ion temperature gradient (ITG) driven turbulence, a nondissipative kinetic simulation scheme is developed and comprehensively benchmarked. The new simulation method preserving the time-reversibility of basic kinetic equations can successfully reproduce the analytical solutions of asymmetric three-mode ITG equations which are extended to provide a more general reference for benchmarking than the previous work [T.-H. Watanabe, H. Sugama, and T. Sato: Phys. Plasmas 7 (2000) 984]. It is also applied to a dissipative three-mode system, and shows a good agreement with the analytical solution. The nondissipative simulation result of the ITG turbulence accurately satisfies the entropy balance equation. Usefulness of the nondissipative method for the drift kinetic simulations is confirmed in comparisons with other dissipative schemes. (author)
Accelerating Climate Simulations Through Hybrid Computing
Zhou, Shujia; Sinno, Scott; Cruz, Carlos; Purcell, Mark
2009-01-01
Unconventional multi-core processors (e.g., IBM Cell B/E and NYIDIDA GPU) have emerged as accelerators in climate simulation. However, climate models typically run on parallel computers with conventional processors (e.g., Intel and AMD) using MPI. Connecting accelerators to this architecture efficiently and easily becomes a critical issue. When using MPI for connection, we identified two challenges: (1) identical MPI implementation is required in both systems, and; (2) existing MPI code must be modified to accommodate the accelerators. In response, we have extended and deployed IBM Dynamic Application Virtualization (DAV) in a hybrid computing prototype system (one blade with two Intel quad-core processors, two IBM QS22 Cell blades, connected with Infiniband), allowing for seamlessly offloading compute-intensive functions to remote, heterogeneous accelerators in a scalable, load-balanced manner. Currently, a climate solar radiation model running with multiple MPI processes has been offloaded to multiple Cell blades with approx.10% network overhead.
Ciottoli, Pietro P.; Malpica Galassi, Riccardo; Lapenna, Pasquale E.; Leccese, G.; Bianchi, D.; Nasuti, F.; Creta, F.; Valorani, M.
2017-01-01
A set of simplified chemical kinetics mechanisms for hybrid rocket applications using gaseous oxygen (GOX) and hydroxyl-terminated polybutadiene (HTPB) is proposed. The starting point is a 561-species, 2538-reactions, detailed chemical kinetics
UV-cured methacrylic-silica hybrids: Effect of oxygen inhibition on photo-curing kinetics
International Nuclear Information System (INIS)
Corcione, C. Esposito; Striani, R.; Frigione, M.
2014-01-01
Highlights: • The kinetic behavior of novel photopolymerizable organic–inorganic hybrid system was studied as a function of the composition and of the atmosphere for reactions. • The UV-curing reaction of the hybrid mixture was found fast and complete. • The combined presence of thiol monomer and nanostructured silica allows to reduce the effect of inhibition of oxygen towards the radical photopolymerization. - Abstract: The kinetic behavior of innovative photopolymerizable UV-cured methacrylic–silica hybrid formulations, previously developed, was studied and compared to that of a reference control system. The organic–inorganic (O–I) hybrids proposed in this study are obtained from organic precursors with a high siloxane content mixed with tetraethoxysilane (TEOS) in such a way to produce co-continuous silica nano-domains dispersed within a cross-linked organic phase, as a result of the hydrolysis and condensation reactions. The kinetics of the radical photopolymerization mechanism induced by UV-radiations, in presence of a suitable photoinitiator, was studied by calorimetric, FTIR and Raman spectroscopic analyses, by varying the composition of the mixtures and the atmosphere for reactions. The well known effect of oxygen on the kinetic mechanism of the free radical photopolymerization of the methacrylic–siloxane based monomers was found to be strongly reduced in the hybrid system, especially when a proper thiol was used. The experimental calorimetric data were fitted using a simple kinetic model for radical photopolymerization reactions, obtaining a good agreement between the experimental data and the theoretical model. From the comparison of the kinetic constants calculated for control and hybrid systems, it was possible to assess the effect of the composition, as well as of the atmosphere used during the photo-polymerization process, on the kinetic of photopolymerization reaction
An efficient algorithm for the stochastic simulation of the hybridization of DNA to microarrays
Directory of Open Access Journals (Sweden)
Laurenzi Ian J
2009-12-01
Full Text Available Abstract Background Although oligonucleotide microarray technology is ubiquitous in genomic research, reproducibility and standardization of expression measurements still concern many researchers. Cross-hybridization between microarray probes and non-target ssDNA has been implicated as a primary factor in sensitivity and selectivity loss. Since hybridization is a chemical process, it may be modeled at a population-level using a combination of material balance equations and thermodynamics. However, the hybridization reaction network may be exceptionally large for commercial arrays, which often possess at least one reporter per transcript. Quantification of the kinetics and equilibrium of exceptionally large chemical systems of this type is numerically infeasible with customary approaches. Results In this paper, we present a robust and computationally efficient algorithm for the simulation of hybridization processes underlying microarray assays. Our method may be utilized to identify the extent to which nucleic acid targets (e.g. cDNA will cross-hybridize with probes, and by extension, characterize probe robustnessusing the information specified by MAGE-TAB. Using this algorithm, we characterize cross-hybridization in a modified commercial microarray assay. Conclusions By integrating stochastic simulation with thermodynamic prediction tools for DNA hybridization, one may robustly and rapidly characterize of the selectivity of a proposed microarray design at the probe and "system" levels. Our code is available at http://www.laurenzi.net.
DEFF Research Database (Denmark)
Kushon, S A; Jordan, J P; Seifert, J L
2001-01-01
The binding of a series of PNA and DNA probes to a group of unusually stable DNA hairpins of the tetraloop motif has been observed using absorbance hypochromicity (ABS), circular dichroism (CD), and a colorimetric assay for PNA/DNA duplex detection. These results indicate that both stable PNA...... structures in both target and probe molecules are shown to depress the melting temperatures and free energies of the probe-target duplexes. Kinetic analysis of hybridization yields reaction rates that are up to 160-fold slower than hybridization between two unstructured strands. The thermodynamic and kinetic...
The Particle-in-Cell and Kinetic Simulation Software Center
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.
Kinetic simulations of Rayleigh-Taylor instabilities
International Nuclear Information System (INIS)
Sagert, Irina; Bauer, Wolfgang; Colbry, Dirk; Howell, Jim; Staber, Alec; Strother, Terrance
2014-01-01
We report on an ongoing project to develop a large scale Direct Simulation Monte Carlo code. The code is primarily aimed towards applications in astrophysics such as simulations of core-collapse supernovae. It has been tested on shock wave phenomena in the continuum limit and for matter out of equilibrium. In the current work we focus on the study of fluid instabilities. Like shock waves these are routinely used as test-cases for hydrodynamic codes and are discussed to play an important role in the explosion mechanism of core-collapse supernovae. As a first test we study the evolution of a single-mode Rayleigh-Taylor instability at the interface of a light and a heavy fluid in the presence of a gravitational acceleration. To suppress small-wavelength instabilities caused by the irregularity in the separation layer we use a large particle mean free path. The latter leads to the development of a diffusion layer as particles propagate from one fluid into the other. For small amplitudes, when the instability is in the linear regime, we compare its position and shape to the analytic prediction. Despite the broadening of the fluid interface we see a good agreement with the analytic solution. At later times we observe the development of a mushroom like shape caused by secondary Kelvin-Helmholtz instabilities as seen in hydrodynamic simulations and consistent with experimental observations.
Plasma environment of Titan: a 3-D hybrid simulation study
Directory of Open Access Journals (Sweden)
S. Simon
2006-05-01
Full Text Available Titan possesses a dense atmosphere, consisting mainly of molecular nitrogen. Titan's orbit is located within the Saturnian magnetosphere most of the time, where the corotating plasma flow is super-Alfvénic, yet subsonic and submagnetosonic. Since Titan does not possess a significant intrinsic magnetic field, the incident plasma interacts directly with the atmosphere and ionosphere. Due to the characteristic length scales of the interaction region being comparable to the ion gyroradii in the vicinity of Titan, magnetohydrodynamic models can only offer a rough description of Titan's interaction with the corotating magnetospheric plasma flow. For this reason, Titan's plasma environment has been studied by using a 3-D hybrid simulation code, treating the electrons as a massless, charge-neutralizing fluid, whereas a completely kinetic approach is used to cover ion dynamics. The calculations are performed on a curvilinear simulation grid which is adapted to the spherical geometry of the obstacle. In the model, Titan's dayside ionosphere is mainly generated by solar UV radiation; hence, the local ion production rate depends on the solar zenith angle. Because the Titan interaction features the possibility of having the densest ionosphere located on a face not aligned with the ram flow of the magnetospheric plasma, a variety of different scenarios can be studied. The simulations show the formation of a strong magnetic draping pattern and an extended pick-up region, being highly asymmetric with respect to the direction of the convective electric field. In general, the mechanism giving rise to these structures exhibits similarities to the interaction of the ionospheres of Mars and Venus with the supersonic solar wind. The simulation results are in agreement with data from recent Cassini flybys.
Plasma environment of Titan: a 3-D hybrid simulation study
Directory of Open Access Journals (Sweden)
S. Simon
2006-05-01
Full Text Available Titan possesses a dense atmosphere, consisting mainly of molecular nitrogen. Titan's orbit is located within the Saturnian magnetosphere most of the time, where the corotating plasma flow is super-Alfvénic, yet subsonic and submagnetosonic. Since Titan does not possess a significant intrinsic magnetic field, the incident plasma interacts directly with the atmosphere and ionosphere. Due to the characteristic length scales of the interaction region being comparable to the ion gyroradii in the vicinity of Titan, magnetohydrodynamic models can only offer a rough description of Titan's interaction with the corotating magnetospheric plasma flow. For this reason, Titan's plasma environment has been studied by using a 3-D hybrid simulation code, treating the electrons as a massless, charge-neutralizing fluid, whereas a completely kinetic approach is used to cover ion dynamics. The calculations are performed on a curvilinear simulation grid which is adapted to the spherical geometry of the obstacle. In the model, Titan's dayside ionosphere is mainly generated by solar UV radiation; hence, the local ion production rate depends on the solar zenith angle. Because the Titan interaction features the possibility of having the densest ionosphere located on a face not aligned with the ram flow of the magnetospheric plasma, a variety of different scenarios can be studied. The simulations show the formation of a strong magnetic draping pattern and an extended pick-up region, being highly asymmetric with respect to the direction of the convective electric field. In general, the mechanism giving rise to these structures exhibits similarities to the interaction of the ionospheres of Mars and Venus with the supersonic solar wind. The simulation results are in agreement with data from recent Cassini flybys.
Solar-simulator-pumped atomic iodine laser kinetics
Wilson, H. W.; Raju, S.; Shiu, Y. J.
1983-01-01
The literature contains broad ranges of disagreement in kinetic data for the atomic iodine laser. A kinetic model of a solar-simulator-pumped iodine laser is used to select those kinetic data consistent with recent laser experiments at the Langley Research Center. Analysis of the solar-simulator-pumped laser experiments resulted in the following estimates of rate coefficients: for alkyl radical (n-C3F7) and atomic iodine (I) recombination, 4.3 x 10 to the 11th power (1.9) + or - cu cm/s; for n-C3F7I stabilized atomic iodine recombination (I + I) 3.7 x 10 to the -32nd power (2.3) + or -1 cm to the 6th power/s; and for molecular iodine (I2) quenching, 3.1 x 10 to the -11th power (1.6) + or - 1 cu cm/s. These rates are consistent with the recent measurements.
Simulation and Analysis of the Hybrid Operating Mode in ITER
International Nuclear Information System (INIS)
Kessel, C.E.; Budny, R.V.; Indireshkumar, K.
2005-01-01
The hybrid operating mode in ITER is examined with 0D systems analysis, 1.5D discharge scenario simulations using TSC and TRANSP, and the ideal MHD stability is discussed. The hybrid mode has the potential to provide very long pulses and significant neutron fluence if the physics regime can be produced in ITER. This paper reports progress in establishing the physics basis and engineering limitation for the hybrid mode in ITER
HSimulator: Hybrid Stochastic/Deterministic Simulation of Biochemical Reaction Networks
Directory of Open Access Journals (Sweden)
Luca Marchetti
2017-01-01
Full Text Available HSimulator is a multithread simulator for mass-action biochemical reaction systems placed in a well-mixed environment. HSimulator provides optimized implementation of a set of widespread state-of-the-art stochastic, deterministic, and hybrid simulation strategies including the first publicly available implementation of the Hybrid Rejection-based Stochastic Simulation Algorithm (HRSSA. HRSSA, the fastest hybrid algorithm to date, allows for an efficient simulation of the models while ensuring the exact simulation of a subset of the reaction network modeling slow reactions. Benchmarks show that HSimulator is often considerably faster than the other considered simulators. The software, running on Java v6.0 or higher, offers a simulation GUI for modeling and visually exploring biological processes and a Javadoc-documented Java library to support the development of custom applications. HSimulator is released under the COSBI Shared Source license agreement (COSBI-SSLA.
Hybrid and Electric Advanced Vehicle Systems Simulation
Beach, R. F.; Hammond, R. A.; Mcgehee, R. K.
1985-01-01
Predefined components connected to represent wide variety of propulsion systems. Hybrid and Electric Advanced Vehicle System (HEAVY) computer program is flexible tool for evaluating performance and cost of electric and hybrid vehicle propulsion systems. Allows designer to quickly, conveniently, and economically predict performance of proposed drive train.
Real-time hybrid simulation using the convolution integral method
International Nuclear Information System (INIS)
Kim, Sung Jig; Christenson, Richard E; Wojtkiewicz, Steven F; Johnson, Erik A
2011-01-01
This paper proposes a real-time hybrid simulation method that will allow complex systems to be tested within the hybrid test framework by employing the convolution integral (CI) method. The proposed CI method is potentially transformative for real-time hybrid simulation. The CI method can allow real-time hybrid simulation to be conducted regardless of the size and complexity of the numerical model and for numerical stability to be ensured in the presence of high frequency responses in the simulation. This paper presents the general theory behind the proposed CI method and provides experimental verification of the proposed method by comparing the CI method to the current integration time-stepping (ITS) method. Real-time hybrid simulation is conducted in the Advanced Hazard Mitigation Laboratory at the University of Connecticut. A seismically excited two-story shear frame building with a magneto-rheological (MR) fluid damper is selected as the test structure to experimentally validate the proposed method. The building structure is numerically modeled and simulated, while the MR damper is physically tested. Real-time hybrid simulation using the proposed CI method is shown to provide accurate results
Ganguli, G.; Crabtree, C. E.; Rudakov, L.; Mithaiwala, M.
2014-12-01
Velocity ring instabilities are a common naturally occuring magnetospheric phenomenon that can also be generated by man made ionospheric experiments. These instabilities are known to generate lower-hybrid waves, which generally cannot propagte out of the source region. However, nonlinear wave physics can convert these linearly driven electrostatic lower-hybrid waves into electromagnetic waves that can escape the source region. These nonlinearly generated waves can be an important source of VLF turbulence that controls the trapped electron lifetime in the radiation belts. We develop numerical solutions to the wave-kinetic equation in a periodic box including the effects of nonlinear (NL) scattering (nonlinear Landau damping) of Lower-hybrid waves giving the evolution of the wave-spectra in wavenumber space. Simultaneously we solve the particle diffusion equation of both the background plasma particles and the ring ions, due to both linear and nonlinear Landau resonances. At initial times for cold ring ions, an electrostatic beam mode is excited, while the kinetic mode is stable. As the instability progresses the ring ions heat, the beam mode is stabilized, and the kinetic mode destabilizes. When the amplitude of the waves becomes sufficient the lower-hybrid waves are scattered (by either nearly unmagnetized ions or magnetized electrons) into electromagnetic magnetosonic waves [Ganguli et al 2010]. The effect of NL scattering is to limit the amplitude of the waves, slowing down the quasilinear relaxation time and ultimately allowing more energy from the ring to be liberated into waves [Mithaiwala et al. 2011]. The effects of convection out of the instability region are modeled, additionally limiting the amplitude of the waves, allowing further energy to be liberated from the ring [Scales et al., 2012]. Results are compared to recent 3D PIC simulations [Winske and Duaghton 2012].
Comparison study of hybrid VS critical systems in point kinetics
International Nuclear Information System (INIS)
Ritter, G.; Tommasi, J.; Slessarev, L.; Salvatores, M.; Mouney, H.; Vergnes, J.
1999-01-01
An essential motivation for hybrid systems is a potentially high level of intrinsic safety against reactivity accidents. In this respect, it is necessary to assess the behaviour of an Accelerator Driven System during a TOP, LOF or TOC accident. A comparison between a critical and sub-critical reactor shows a larger sensitivity for the critical system. The ADS has an unquestionable advantage in case of TOP but a less favourable behaviour as for LOFWS type of accidents. However in the ADS cases, the beam could be easily shut off during the transient. Therefore, a part of the R and D effort should be focused on the monitoring and control of power. (author)
Kinetic Simulations of Type II Radio Burst Emission Processes
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.
Hybrid Multilevel Monte Carlo Simulation of Stochastic Reaction Networks
Moraes, Alvaro
2015-01-07
Stochastic reaction networks (SRNs) is a class of continuous-time Markov chains intended to describe, from the kinetic point of view, the time-evolution of chemical systems in which molecules of different chemical species undergo a finite set of reaction channels. This talk is based on articles [4, 5, 6], where we are interested in the following problem: given a SRN, X, defined though its set of reaction channels, and its initial state, x0, estimate E (g(X(T))); that is, the expected value of a scalar observable, g, of the process, X, at a fixed time, T. This problem lead us to define a series of Monte Carlo estimators, M, such that, with high probability can produce values close to the quantity of interest, E (g(X(T))). More specifically, given a user-selected tolerance, TOL, and a small confidence level, η, find an estimator, M, based on approximate sampled paths of X, such that, P (|E (g(X(T))) − M| ≤ TOL) ≥ 1 − η; even more, we want to achieve this objective with near optimal computational work. We first introduce a hybrid path-simulation scheme based on the well-known stochastic simulation algorithm (SSA)[3] and the tau-leap method [2]. Then, we introduce a Multilevel Monte Carlo strategy that allows us to achieve a computational complexity of order O(T OL−2), this is the same computational complexity as in an exact method but with a smaller constant. We provide numerical examples to show our results.
Computer simulation of kinetic properties of plasmas. Final report
International Nuclear Information System (INIS)
Denavit, J.
1982-08-01
The research was directed toward the development and testing of new numerical methods for particle and hybrid simulation of plasmas, and their application to physical problems of current significance to Magnetic Fusion Energy. This project will terminate on August 31, 1982 and this Final Report describes: (1) the research accomplished since the last renewal on October 1, 1981; and (2) a perspective of the work done since the beginning of the project in February 1972
Non-linear punctual kinetics applied to PWR reactors simulation
International Nuclear Information System (INIS)
Cysne, F.S.
1978-11-01
In order to study some kinds of nuclear reactor accidents, a simulation is made using the punctual kinetics model for the reactor core. The following integration methods are used: Hansen's method in which a linearization is made and CSMP using a variable interval fourth-order Runge Kutta method. The results were good and were compared with those obtained by the code Dinamica I which uses a finite difference integration method of backward kind. (Author) [pt
Utilization of rotor kinetic energy storage for hybrid vehicles
Hsu, John S [Oak Ridge, TN
2011-05-03
A power system for a motor vehicle having an internal combustion engine, the power system comprises an electric machine (12) further comprising a first excitation source (47), a permanent magnet rotor (28) and a magnetic coupling rotor (26) spaced from the permanent magnet rotor and at least one second excitation source (43), the magnetic coupling rotor (26) also including a flywheel having an inertial mass to store kinetic energy during an initial acceleration to an operating speed; and wherein the first excitation source is electrically connected to the second excitation source for power cycling such that the flywheel rotor (26) exerts torque on the permanent magnet rotor (28) to assist braking and acceleration of the permanent magnet rotor (28) and consequently, the vehicle. An axial gap machine and a radial gap machine are disclosed and methods of the invention are also disclosed.
Energy Technology Data Exchange (ETDEWEB)
Stroh, Christoph; Schnoerch, Stefan; Rathberger, Christian [Magna Powertrain Engineering Center Steyr GmbH und Co. KG, St. Valentin (Austria)
2012-11-01
In the past few years hybrid vehicles have been in the center of automotive engineering efforts, in particular in the field of passenger cars. But hybrid powertrains will also be important for commercial trucks. This focus on hybrid vehicles leads to high demands on thermal management since the additional components in a hybrid vehicle need appropriate cooling or even heating. In the given paper the simulation of a complete cooling system of a hybrid commercial vehicle will be explained. For this virtual examination the commercial 1D thermal management software KULI will be used, a co-simulation with several programs will not be done deliberately. Yet all aspects which are relevant for a global assessment of the thermal management are considered. The main focus is put on the investigation of appropriate concepts for the fluid circuits, including low and high temperature circuits, electric water pumps, etc. Moreover, also a refrigerant circuit with a chiller for active battery cooling will be used, the appropriate control strategy is implemented as well. For simulating transient profiles a simple driving simulation model is included, using road profile, ambient conditions, and various vehicle parameters as input. In addition an engine model is included which enables the investigation of fuel consumption potentials. This simulation model shows how the thermal management of a hybrid vehicle can be investigated with a single program and with reasonable effort. (orig.)
DEFF Research Database (Denmark)
Rizzi, Giovanni; Dufva, Martin; Hansen, Mikkel Fougt
2017-01-01
We present the use of magnetoresistive sensors integrated in a microfluidic system for real-time studies of the hybridization kinetics of DNA labeled with magnetic nanoparticles to an array of surface-tethered probes. The nanoparticles were magnetized by the magnetic field from the sensor current....... A local negative reference ensured that only the specific binding signal was measured. Analysis of the real-time hybridization using a two-compartment model yielded both the association and dissociation constants kon, and koff. The effect of probe modifications with ortho-Twisted Intercalating Nucleic...
Simulation of wing-body junction flows with hybrid RANS/LES methods
International Nuclear Information System (INIS)
Fu Song; Xiao Zhixiang; Chen Haixin; Zhang Yufei; Huang Jingbo
2007-01-01
In this paper, flows past two wing-body junctions, the Rood at zero angle of attack and NASA TN D-712 at 12.5 o angle of attack, are investigated with two Reynolds-Averaged Navier-Stokes (RANS) and large eddy simulation (LES) hybrid methods. One is detached eddy simulation (DES) and the other is delayed-DES, both are based on a weakly nonlinear two-equation k-ω model. While the RANS method can predict the mean flow behaviours reasonably accurately, its performance for the turbulent kinetic energy and shear stress, as compared with available experimental data, is not satisfactory. DES, through introducing a length scale in the dissipation terms of the turbulent kinetic energy equation, delivers flow separation, a vortex or the onset of vortex breakdown too early. DDES, with its delayed effect, shows a great improvement in flow structures and turbulence characteristics, and agrees well with measurements
Understanding Yield Anomalies in ICF Implosions via Fully Kinetic Simulations
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
Simulation of ITG instabilities with fully kinetic ions and drift-kinetic electrons in tokamaks
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.
Simulation of Mercury's magnetosheath with a combined hybrid-paraboloid model
Parunakian, David; Dyadechkin, Sergey; Alexeev, Igor; Belenkaya, Elena; Khodachenko, Maxim; Kallio, Esa; Alho, Markku
2017-08-01
In this paper we introduce a novel approach for modeling planetary magnetospheres that involves a combination of the hybrid model and the paraboloid magnetosphere model (PMM); we further refer to it as the combined hybrid model. While both of these individual models have been successfully applied in the past, their combination enables us both to overcome the traditional difficulties of hybrid models to develop a self-consistent magnetic field and to compensate the lack of plasma simulation in the PMM. We then use this combined model to simulate Mercury's magnetosphere and investigate the geometry and configuration of Mercury's magnetosheath controlled by various conditions in the interplanetary medium. The developed approach provides a unique comprehensive view of Mercury's magnetospheric environment for the first time. Using this setup, we compare the locations of the bow shock and the magnetopause as determined by simulations with the locations predicted by stand-alone PMM runs and also verify the magnetic and dynamic pressure balance at the magnetopause. We also compare the results produced by these simulations with observational data obtained by the magnetometer on board the MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) spacecraft along a dusk-dawn orbit and discuss the signatures of the magnetospheric features that appear in these simulations. Overall, our analysis suggests that combining the semiempirical PMM with a self-consistent global kinetic model creates new modeling possibilities which individual models cannot provide on their own.
Nonlinear hybrid simulation of internal kink with beam ion effects in DIII-D
Energy Technology Data Exchange (ETDEWEB)
Shen, Wei; Sheng, Zheng-Mao [Department of Physics, Institute for Fusion Theory and Simulation, Zhejiang University, Hangzhou 310027 (China); Fu, G. Y.; Tobias, Benjamin [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08543 (United States); Zeeland, Michael Van [General Atomics, San Diego, California 92186-5608 (United States); Wang, Feng [School of Physics and Optoelectronic Engineering, Dalian University of Technology, Dalian 116024 (China)
2015-04-15
In DIII-D sawteething plasmas, long-lived (1,1) kink modes are often observed between sawtooth crashes. The saturated kink modes have two distinct frequencies. The mode with higher frequency transits to a fishbone-like mode with sufficient on-axis neutral beam power. In this work, hybrid simulations with the global kinetic-magnetohydrodynamic (MHD) hybrid code M3D-K have been carried out to investigate the linear stability and nonlinear dynamics of the n = 1 mode with effects of energetic beam ions for a typical DIII-D discharge where both saturated kink mode and fishbone were observed. Linear simulation results show that the n = 1 internal kink mode is unstable in MHD limit. However, with kinetic effects of beam ions, a fishbone-like mode is excited with mode frequency about a few kHz depending on beam pressure profile. The mode frequency is higher at higher beam power and/or narrower radial profile consistent with the experimental observation. Nonlinear simulations have been performed to investigate mode saturation as well as energetic particle transport. The nonlinear MHD simulations show that the unstable kink mode becomes a saturated kink mode after a sawtooth crash. With beam ion effects, the fishbone-like mode can also transit to a saturated kink mode with a small but finite mode frequency. These results are consistent with the experimental observation of saturated kink mode between sawtooth crashes.
Characterization and Curing Kinetics of Epoxy/Silica Nano-Hybrids
Yang, Cheng-Fu; Wang, Li-Fen; Wu, Song-Mao; Su, Chean-Cheng
2015-01-01
The sol-gel technique was used to prepare epoxy/silica nano-hybrids. The thermal characteristics, curing kinetics and structure of epoxy/silica nano-hybrids were studied using differential scanning calorimetry (DSC), 29Si nuclear magnetic resonance (NMR) and transmission electron microscopy (TEM). To improve the compatibility between the organic and inorganic phases, a coupling agent was used to modify the diglycidyl ether of bisphenol A (DGEBA) epoxy. The sol-gel technique enables the silica to be successfully incorporated into the network of the hybrids, increasing the thermal stability and improving the mechanical properties of the prepared epoxy/silica nano-hybrids. An autocatalytic mechanism of the epoxy/SiO2 nanocomposites was observed. The low reaction rate of epoxy in the nanocomposites is caused by the steric hindrance in the network of hybrids that arises from the consuming of epoxide group in the network of hybrids by the silica. In the nanocomposites, the nano-scale silica particles had an average size of approximately 35 nm, and the particles were well dispersed in the epoxy matrix, according to the TEM images. PMID:28793616
Temporal acceleration of spatially distributed kinetic Monte Carlo simulations
International Nuclear Information System (INIS)
Chatterjee, Abhijit; Vlachos, Dionisios G.
2006-01-01
The computational intensity of kinetic Monte Carlo (KMC) simulation is a major impediment in simulating large length and time scales. In recent work, an approximate method for KMC simulation of spatially uniform systems, termed the binomial τ-leap method, was introduced [A. Chatterjee, D.G. Vlachos, M.A. Katsoulakis, Binomial distribution based τ-leap accelerated stochastic simulation, J. Chem. Phys. 122 (2005) 024112], where molecular bundles instead of individual processes are executed over coarse-grained time increments. This temporal coarse-graining can lead to significant computational savings but its generalization to spatially lattice KMC simulation has not been realized yet. Here we extend the binomial τ-leap method to lattice KMC simulations by combining it with spatially adaptive coarse-graining. Absolute stability and computational speed-up analyses for spatial systems along with simulations provide insights into the conditions where accuracy and substantial acceleration of the new spatio-temporal coarse-graining method are ensured. Model systems demonstrate that the r-time increment criterion of Chatterjee et al. obeys the absolute stability limit for values of r up to near 1
Simulating movement of tRNA through the ribosome during hybrid-state formation.
Whitford, Paul C; Sanbonmatsu, Karissa Y
2013-09-28
Biomolecular simulations provide a means for exploring the relationship between flexibility, energetics, structure, and function. With the availability of atomic models from X-ray crystallography and cryoelectron microscopy (cryo-EM), and rapid increases in computing capacity, it is now possible to apply molecular dynamics (MD) simulations to large biomolecular machines, and systematically partition the factors that contribute to function. A large biomolecular complex for which atomic models are available is the ribosome. In the cell, the ribosome reads messenger RNA (mRNA) in order to synthesize proteins. During this essential process, the ribosome undergoes a wide range of conformational rearrangements. One of the most poorly understood transitions is translocation: the process by which transfer RNA (tRNA) molecules move between binding sites inside of the ribosome. The first step of translocation is the adoption of a "hybrid" configuration by the tRNAs, which is accompanied by large-scale rotations in the ribosomal subunits. To illuminate the relationship between these rearrangements, we apply MD simulations using a multi-basin structure-based (SMOG) model, together with targeted molecular dynamics protocols. From 120 simulated transitions, we demonstrate the viability of a particular route during P/E hybrid-state formation, where there is asynchronous movement along rotation and tRNA coordinates. These simulations not only suggest an ordering of events, but they highlight atomic interactions that may influence the kinetics of hybrid-state formation. From these simulations, we also identify steric features (H74 and surrounding residues) encountered during the hybrid transition, and observe that flexibility of the single-stranded 3'-CCA tail is essential for it to reach the endpoint. Together, these simulations provide a set of structural and energetic signatures that suggest strategies for modulating the physical-chemical properties of protein synthesis by the
Kinetic Simulation and Energetic Neutral Atom Imaging of the Magnetosphere
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.
Kinetic modeling and exploratory numerical simulation of chloroplastic starch degradation
Directory of Open Access Journals (Sweden)
Nag Ambarish
2011-06-01
Full Text Available Abstract Background Higher plants and algae are able to fix atmospheric carbon dioxide through photosynthesis and store this fixed carbon in large quantities as starch, which can be hydrolyzed into sugars serving as feedstock for fermentation to biofuels and precursors. Rational engineering of carbon flow in plant cells requires a greater understanding of how starch breakdown fluxes respond to variations in enzyme concentrations, kinetic parameters, and metabolite concentrations. We have therefore developed and simulated a detailed kinetic ordinary differential equation model of the degradation pathways for starch synthesized in plants and green algae, which to our knowledge is the most complete such model reported to date. Results Simulation with 9 internal metabolites and 8 external metabolites, the concentrations of the latter fixed at reasonable biochemical values, leads to a single reference solution showing β-amylase activity to be the rate-limiting step in carbon flow from starch degradation. Additionally, the response coefficients for stromal glucose to the glucose transporter kcat and KM are substantial, whereas those for cytosolic glucose are not, consistent with a kinetic bottleneck due to transport. Response coefficient norms show stromal maltopentaose and cytosolic glucosylated arabinogalactan to be the most and least globally sensitive metabolites, respectively, and β-amylase kcat and KM for starch to be the kinetic parameters with the largest aggregate effect on metabolite concentrations as a whole. The latter kinetic parameters, together with those for glucose transport, have the greatest effect on stromal glucose, which is a precursor for biofuel synthetic pathways. Exploration of the steady-state solution space with respect to concentrations of 6 external metabolites and 8 dynamic metabolite concentrations show that stromal metabolism is strongly coupled to starch levels, and that transport between compartments serves to
Energy Technology Data Exchange (ETDEWEB)
Winke, Florian; Bargende, Michael [Stuttgart Univ. (Germany). Inst. fuer Verbrennungsmotoren und Kraftfahrwesen (IVK)
2013-09-15
As a result of the rising requirements on the development process of modern vehicles, simulation models for the prediction of fuel efficiency have become an irreplaceable tool in the automotive industry. Especially for the design of hybrid electric drivetrains, the increasingly short development cycles can only be met by the use of efficient simulation models. At the IVK of the University of Stuttgart, different approaches to simulating the longitudinal dynamics of hybrid electric vehicles were analysed and compared within the presented project. The focus of the investigations was on urban operation. The objective was to develop a hybrid vehicle concept that allows an equitable comparison with pure battery electric vehicles. (orig.)
Thermodynamic and kinetic simulation of transient liquid-phase bonding
Lindner, Brad
The use of numeric computational methods for the simulation of materials systems is becoming more prevalent and an understanding of these tools may soon be a necessity for Materials Engineers and Scientists. The applicability of numerical simulation methods to transient liquid-phase (TLP) bonding is evaluated using a type 316L/MBF-51 material system. The comparisons involve the calculation of bulk diffusivities, tracking of interface positions during dissolution, widening, and isothermal solidification stages, as well as comparison of elemental composition profiles. The simulations were performed with Thermo-Calc and DICTRA software packages and the experiments with differential scanning calorimetry (DSC), scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and optical microscopic methods. Analytical methods are also discussed to enhance understanding. The results of the investigation show that while general agreement between simulations and experiments can be obtained, assumptions made with the simulation programs may cause difficulty in interpretation of the results unless the user has sufficient, mathematical, thermodynamic, kinetic, and simulation background.
Hybrid Simulation in Teaching Clinical Breast Examination to Medical Students.
Nassif, Joseph; Sleiman, Abdul-Karim; Nassar, Anwar H; Naamani, Sima; Sharara-Chami, Rana
2017-10-10
Clinical breast examination (CBE) is traditionally taught to third-year medical students using a lecture and a tabletop breast model. The opportunity to clinically practice CBE depends on patient availability and willingness to be examined by students, especially in culturally sensitive environments. We propose the use of a hybrid simulation model consisting of a standardized patient (SP) wearing a silicone breast simulator jacket and hypothesize that this, compared to traditional teaching methods, would result in improved learning. Consenting third-year medical students (N = 82) at a university-affiliated tertiary care center were cluster-randomized into two groups: hybrid simulation (breast jacket + SP) and control (tabletop breast model). Students received the standard lecture by instructors blinded to the randomization, followed by randomization group-based learning and practice sessions. Two weeks later, participants were assessed in an Objective Structured Clinical Examination (OSCE), which included three stations with SPs blinded to the intervention. The SPs graded the students on CBE completeness, and students completed a self-assessment of their performance and confidence during the examination. CBE completeness scores did not differ between the two groups (p = 0.889). Hybrid simulation improved lesion identification grades (p simulation relieved the fear of missing a lesion on CBE (p = 0.043) and increased satisfaction with the teaching method among students (p = 0.002). As a novel educational tool, hybrid simulation improves the sensitivity of CBE performed by medical students without affecting its specificity. Hybrid simulation may play a role in increasing the confidence of medical students during CBE.
Autocorrelations in hybrid Monte Carlo simulations
International Nuclear Information System (INIS)
Schaefer, Stefan; Virotta, Francesco
2010-11-01
Simulations of QCD suffer from severe critical slowing down towards the continuum limit. This problem is known to be prominent in the topological charge, however, all observables are affected to various degree by these slow modes in the Monte Carlo evolution. We investigate the slowing down in high statistics simulations and propose a new error analysis method, which gives a realistic estimate of the contribution of the slow modes to the errors. (orig.)
CFD simulation on condensation inside a Hybrid SIT
Energy Technology Data Exchange (ETDEWEB)
Jeon, Byong Guk; Ryu, Sung Uk; Kim, Seok; Euh, Dong Jin [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)
2016-10-15
The concept of Hybrid Safety Injection Tank system (Hybrid SIT) was proposed by Korea Atomic Energy Research Institute (KAERI) aiming at Advanced Power Reactor Plus. The main advantage of the system is the ready injection of coolant into the reactor coolant system at high pressure. In this paper, a CFD simulation is conducted as a preliminary study. In Hybrid SITs, condensation inside the tank affects its pressure rise and injection time. In an attempt to explore the condensation in detail, we manufactured a dedicated experimental facility for visualization of condensation-induced thermal mixing and conducted a preliminary CFD simulation. Its condensation models were validated first and then computational domain was constructed. The water region was modeled as a solid for stable calculation. The CFD results gave less condensation and excessive pressurization because of lack of steam penetration into the water. In the future, the water region will be modeled as liquid using a VOF model.
A hybrid society model for simulating residential electricity consumption
Energy Technology Data Exchange (ETDEWEB)
Xu, Minjie [School of Electrical Engineering, Beijing Jiaotong University, Beijing (China); State Power Economic Research Institute, Beijing (China); Hu, Zhaoguang [State Power Economic Research Institute, Beijing (China); Wu, Junyong; Zhou, Yuhui [School of Electrical Engineering, Beijing Jiaotong University, Beijing (China)
2008-12-15
In this paper, a hybrid social model of econometric model and social influence model is proposed for evaluating the influence of pricing policy and public education policy on residential habit of electricity using in power resources management. And, a hybrid society simulation platform based on the proposed model, called residential electricity consumption multi-agent systems (RECMAS), is designed for simulating residential electricity consumption by multi-agent system. RECMAS is composed of consumer agent, power supplier agent, and policy maker agent. It provides the policy makers with a useful tool to evaluate power price policies and public education campaigns in different scenarios. According to an influenced diffusion mechanism, RECMAS can simulate the residential electricity demand-supply chain and analyze impacts of the factors on residential electricity consumption. Finally, the proposed method is used to simulate urban residential electricity consumption in China. (author)
A hybrid society model for simulating residential electricity consumption
International Nuclear Information System (INIS)
Xu, Minjie; Hu, Zhaoguang; Wu, Junyong; Zhou, Yuhui
2008-01-01
In this paper, a hybrid social model of econometric model and social influence model is proposed for evaluating the influence of pricing policy and public education policy on residential habit of electricity using in power resources management. And, a hybrid society simulation platform based on the proposed model, called residential electricity consumption multi-agent systems (RECMAS), is designed for simulating residential electricity consumption by multi-agent system. RECMAS is composed of consumer agent, power supplier agent, and policy maker agent. It provides the policy makers with a useful tool to evaluate power price policies and public education campaigns in different scenarios. According to an influenced diffusion mechanism, RECMAS can simulate the residential electricity demand-supply chain and analyze impacts of the factors on residential electricity consumption. Finally, the proposed method is used to simulate urban residential electricity consumption in China. (author)
Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization
Shao, Jing; Tang, Wei; Xia, Ru; Feng, Xiaoshuang; Chen, Peng; Qian, Jiasheng; Song, Changjiang
2015-01-01
experimental and simulation studies, we showed the capability of our Monte Carlo scheme on representing polymerization kinetics in batch and semi-batch processes. Various kinetics information, such as instant monomer conversion, molecular weight
Hybrid classical/quantum simulation for infrared spectroscopy of water
Maekawa, Yuki; Sasaoka, Kenji; Ube, Takuji; Ishiguro, Takashi; Yamamoto, Takahiro
2018-05-01
We have developed a hybrid classical/quantum simulation method to calculate the infrared (IR) spectrum of water. The proposed method achieves much higher accuracy than conventional classical molecular dynamics (MD) simulations at a much lower computational cost than ab initio MD simulations. The IR spectrum of water is obtained as an ensemble average of the eigenvalues of the dynamical matrix constructed by ab initio calculations, using the positions of oxygen atoms that constitute water molecules obtained from the classical MD simulation. The calculated IR spectrum is in excellent agreement with the experimental IR spectrum.
Kinetic Theory and Simulation of Single-Channel Water Transport
Tajkhorshid, Emad; Zhu, Fangqiang; Schulten, Klaus
Water translocation between various compartments of a system is a fundamental process in biology of all living cells and in a wide variety of technological problems. The process is of interest in different fields of physiology, physical chemistry, and physics, and many scientists have tried to describe the process through physical models. Owing to advances in computer simulation of molecular processes at an atomic level, water transport has been studied in a variety of molecular systems ranging from biological water channels to artificial nanotubes. While simulations have successfully described various kinetic aspects of water transport, offering a simple, unified model to describe trans-channel translocation of water turned out to be a nontrivial task.
MAGNETIC NULL POINTS IN KINETIC SIMULATIONS OF SPACE PLASMAS
International Nuclear Information System (INIS)
Olshevsky, Vyacheslav; Innocenti, Maria Elena; Cazzola, Emanuele; Lapenta, Giovanni; Deca, Jan; Divin, Andrey; Peng, Ivy Bo; Markidis, Stefano
2016-01-01
We present a systematic attempt to study magnetic null points and the associated magnetic energy conversion in kinetic particle-in-cell simulations of various plasma configurations. We address three-dimensional simulations performed with the semi-implicit kinetic electromagnetic code iPic3D in different setups: variations of a Harris current sheet, dipolar and quadrupolar magnetospheres interacting with the solar wind, and a relaxing turbulent configuration with multiple null points. Spiral nulls are more likely created in space plasmas: in all our simulations except lunar magnetic anomaly (LMA) and quadrupolar mini-magnetosphere the number of spiral nulls prevails over the number of radial nulls by a factor of 3–9. We show that often magnetic nulls do not indicate the regions of intensive energy dissipation. Energy dissipation events caused by topological bifurcations at radial nulls are rather rare and short-lived. The so-called X-lines formed by the radial nulls in the Harris current sheet and LMA simulations are rather stable and do not exhibit any energy dissipation. Energy dissipation is more powerful in the vicinity of spiral nulls enclosed by magnetic flux ropes with strong currents at their axes (their cross sections resemble 2D magnetic islands). These null lines reminiscent of Z-pinches efficiently dissipate magnetic energy due to secondary instabilities such as the two-stream or kinking instability, accompanied by changes in magnetic topology. Current enhancements accompanied by spiral nulls may signal magnetic energy conversion sites in the observational data
Computer simulations of disordering and amorphization kinetics in intermetallic compounds
International Nuclear Information System (INIS)
Spaczer, M.; Victoria, M.
1995-01-01
Molecular dynamics computer simulations on three intermetallic compounds, Cu 3 Au, Ni 3 Al and NiAl, have been performed to investigate the kinetics of the disordering and amorphization processes. These systems were chosen because reliable embedded atom potentials were developed for the constituent species and their alloys, and also because extended experimental results are available for them. Previous simulations of collision cascades with 5 keV Cu and Ni primary knock-out atom (PKA) showed a significant difference between the evolution of the short range order (SRO) and the crystalline order (CO) parameters in all of the intermetallics: a complete loss of the crystalline structure and only partial chemical disorder in the core of the cascade [T. Diaz de la Rubia et al., Phys. Rev. B 47 (1993) 11483; M. Spaczer et al., Phys. Rev. B 50 (1994) 13204]. The present paper deals with the simulation of the amorphization process in NiAl by 5 and 15 keV Ni PKAs. The kinetic energy of the atoms in the simulated systems was removed on different time scales to mimic strong or weak coupling between electrons and phonons. No evidence of amorphization was found at the end of the cascades created by the 5 keV recoils. However, the 15 keV PKA events showed that (i) in the no-coupling case the system evolved to a highly disordered state, (ii) an amorphous region with about 100 non-lattice atoms was found in the case of weak coupling, (iii) the locally melted and recrystallized region collapsed to a small dislocation loop when medium coupling was used and (iv) a highly ordered state resulted in the case of strong coupling. (orig.)
Fully kinetic simulations of magnetic reconnection in partially ionised gases
Innocenti, M. E.; Jiang, W.; Lapenta, G.; Markidis, S.
2016-12-01
Magnetic reconnection has been explored for decades as a way to convert magnetic energy into kinetic energy and heat and to accelerate particles in environments as different as the solar surface, planetary magnetospheres, the solar wind, accretion disks, laboratory plasmas. When studying reconnection via simulations, it is usually assumed that the plasma is fully ionised, as it is indeed the case in many of the above-mentioned cases. There are, however, exceptions, the most notable being the lower solar atmosphere. Small ionisation fractions are registered also in the warm neutral interstellar medium, in dense interstellar clouds, in protostellar and protoplanetary accreditation disks, in tokamak edge plasmas and in ad-hoc laboratory experiments [1]. We study here how magnetic reconnection is modified by the presence of a neutral background, i.e. when the majority of the gas is not ionised. The ionised plasma is simulated with the fully kinetic Particle-In-Cell (PIC) code iPic3D [2]. Collisions with the neutral background are introduced via a Monte Carlo plug-in. The standard Monte Carlo procedure [3] is employed to account for elastic, excitation and ionization electron-neutral collisions, as well as for elastic scattering and charge exchange ion-neutral collisions. Collisions with the background introduce resistivity in an otherwise collisionless plasma and modifications of the particle distribution functions: particles (and ions at a faster rate) tend to thermalise to the background. To pinpoint the consequences of this, we compare reconnection simulations with and without background. References [1] E E Lawrence et al. Physical review letters, 110(1):015001, 2013. [2] S Markidis et al. Mathematics and Computers in Simulation, 80(7):1509-1519, 2010. [3] K Nanbu. IEEE Transactions on plasma science, 28(3):971-990, 2000.
Monte Carlo simulation of hybrid systems: An example
International Nuclear Information System (INIS)
Bacha, F.; D'Alencon, H.; Grivelet, J.; Jullien, E.; Jejcic, A.; Maillard, J.; Silva, J.; Zukanovich, R.; Vergnes, J.
1997-01-01
Simulation of hybrid systems needs tracking of particles from the GeV (incident proton beam) range down to a fraction of eV (thermic neutrons). We show how a GEANT based Monte-Carlo program can achieve this, with a realistic computer time and accompanying tools. An example of a dedicated original actinide burner is simulated with this chain. 8 refs., 5 figs
Discrete kinetic models from funneled energy landscape simulations.
Directory of Open Access Journals (Sweden)
Nicholas P Schafer
Full Text Available A general method for facilitating the interpretation of computer simulations of protein folding with minimally frustrated energy landscapes is detailed and applied to a designed ankyrin repeat protein (4ANK. In the method, groups of residues are assigned to foldons and these foldons are used to map the conformational space of the protein onto a set of discrete macrobasins. The free energies of the individual macrobasins are then calculated, informing practical kinetic analysis. Two simple assumptions about the universality of the rate for downhill transitions between macrobasins and the natural local connectivity between macrobasins lead to a scheme for predicting overall folding and unfolding rates, generating chevron plots under varying thermodynamic conditions, and inferring dominant kinetic folding pathways. To illustrate the approach, free energies of macrobasins were calculated from biased simulations of a non-additive structure-based model using two structurally motivated foldon definitions at the full and half ankyrin repeat resolutions. The calculated chevrons have features consistent with those measured in stopped flow chemical denaturation experiments. The dominant inferred folding pathway has an "inside-out", nucleation-propagation like character.
Modeling of subtle kinetic processes in plasma simulation
International Nuclear Information System (INIS)
Sydora, R.D.; Decyk, V.K.; Dawson, J.M.
1988-01-01
A new diagnostic method for plasma simulation models is presented which enables one to probe the subtle dielectric properties of the plasma medium. The procedure involves the removal of the background plasma response in order to isolate the effects of small perturbing influences which are externally added. We have found the technique accurately describes fundamental kinetic plasma behavior such as the shielding of individual test charges and currents. Wave emission studies and drag of test particles has been carried out in explicit particle algorithms as well as large time step implicit and gyrokinetic models. Accurate plasma behavior is produced and it is possible to investigate in detail, processes which can be compared with plasma kinetic theory. The technique of subtraction is not only limited to particle simulation models but also can be used in MHD or fluid models where resolution is difficult due to the intensity of the background response relative to the phenomena one is interested in measuring, such as a weakly grouwing instability or nonlinear mode coupling effect. (author)
A hybrid parallel framework for the cellular Potts model simulations
Energy Technology Data Exchange (ETDEWEB)
Jiang, Yi [Los Alamos National Laboratory; He, Kejing [SOUTH CHINA UNIV; Dong, Shoubin [SOUTH CHINA UNIV
2009-01-01
The Cellular Potts Model (CPM) has been widely used for biological simulations. However, most current implementations are either sequential or approximated, which can't be used for large scale complex 3D simulation. In this paper we present a hybrid parallel framework for CPM simulations. The time-consuming POE solving, cell division, and cell reaction operation are distributed to clusters using the Message Passing Interface (MPI). The Monte Carlo lattice update is parallelized on shared-memory SMP system using OpenMP. Because the Monte Carlo lattice update is much faster than the POE solving and SMP systems are more and more common, this hybrid approach achieves good performance and high accuracy at the same time. Based on the parallel Cellular Potts Model, we studied the avascular tumor growth using a multiscale model. The application and performance analysis show that the hybrid parallel framework is quite efficient. The hybrid parallel CPM can be used for the large scale simulation ({approx}10{sup 8} sites) of complex collective behavior of numerous cells ({approx}10{sup 6}).
Simulation of hybrid renewable microgeneration systems for variable electricity prices
International Nuclear Information System (INIS)
Brandoni, C.; Renzi, M.; Caresana, F.; Polonara, F.
2014-01-01
This paper addresses a hybrid renewable system that consists of a micro-Combined Cooling Heat and Power (CCHP) unit and a solar energy conversion device. In addition to a traditional PV system, a High Concentrator Photovoltaic (HCPV) device, the design of which is suitable for building integration application, was also modelled and embedded in the hybrid system. The work identifies the optimal management strategies for the hybrid renewable system in an effort to minimise the primary energy usage, the carbon dioxide emissions and the operational costs for variable electricity prices that result from the day-ahead electricity market. An “ad hoc” model describes the performance of the HCPV module, PV and Internal Combustion Engine, whilst the other units were simulated based on their main characteristic parameters. The developed algorithm was applied to three different building typologies. The results indicate that the best configuration is the hybrid renewable system with PV, which can provide a yearly primary energy reduction of between 20% and 30% compared to separate production. The hybrid renewable system with HCPV becomes competitive with the PV technology when the level of solar radiation is high. - Highlights: • The paper addresses a hybrid renewable system that consists of a micro-CCHP unit and a solar energy conversion device. • Both PV and High Concentrator Photovoltaic (HCPV) systems have been modelled and embedded in the hybrid system. • The work identifies the optimal management strategies for variable electricity prices. • Hybrid renewable systems provide a yearly primary energy reduction of between 20% and 30% compared to separate production. • When the level of solar radiation is high, HCPV becomes competitive with the PV technology
Simulation of storage performance on hydropneumatic driveline in dual hybrid hydraulic passenger car
Directory of Open Access Journals (Sweden)
Wasbari Faizil
2017-01-01
Full Text Available The charging process is one of the critical processes in the hydro-pneumatic driveline storage system. It converts the kinetic energy of the vehicle braking and coasting to the compression energy. This energy is stored in the storage device called the accumulator. The system is planned to be used on the dual hydro-pneumatic hybrid driveline and applied to a hydraulic hybrid passenger car. The aim of this paper is to find the effect of charging parameters on the storage performance through simulation. Through the storage behaviour, the desirable and optimal sizing of the accumulator can be selected. The paper emphasized on the effect of pressure elevation, pre-charge pressure, effective volume, thermal reaction and required time of the accumulator’s charging process. The circuit of charging process has been designed and simulated by using the hydraulic tool in the Automation Studio software. The simulation results were corroborated through the component specification for data rationality. Through the simulation, it was found that pre-charge pressure had a significant effect on the charging process. It determined the efficiency of the effective volume. The higher the pressure elevation, the higher the effective volume. Nevertheless, the more energy required to compress the nitrogen gas in the bladder. Besides, in term of volume displacement, higher volume displacement reduced charging time and lower the fluid temperature. The simulation had been positively highlighted the critical point in charging process which later on, benefited the sizing process in the component selection specification.
Hybrid simulation using mixed reality for interventional ultrasound imaging training.
Freschi, C; Parrini, S; Dinelli, N; Ferrari, M; Ferrari, V
2015-07-01
Ultrasound (US) imaging offers advantages over other imaging modalities and has become the most widespread modality for many diagnostic and interventional procedures. However, traditional 2D US requires a long training period, especially to learn how to manipulate the probe. A hybrid interactive system based on mixed reality was designed, implemented and tested for hand-eye coordination training in diagnostic and interventional US. A hybrid simulator was developed integrating a physical US phantom and a software application with a 3D virtual scene. In this scene, a 3D model of the probe with its relative scan plane is coherently displayed with a 3D representation of the phantom internal structures. An evaluation study of the diagnostic module was performed by recruiting thirty-six novices and four experts. The performances of the hybrid (HG) versus physical (PG) simulator were compared. After the training session, each novice was required to visualize a particular target structure. The four experts completed a 5-point Likert scale questionnaire. Seventy-eight percentage of the HG novices successfully visualized the target structure, whereas only 45% of the PG reached this goal. The mean scores from the questionnaires were 5.00 for usefulness, 4.25 for ease of use, 4.75 for 3D perception, and 3.25 for phantom realism. The hybrid US training simulator provides ease of use and is effective as a hand-eye coordination teaching tool. Mixed reality can improve US probe manipulation training.
A survey of electric and hybrid vehicle simulation programs
Bevan, J.; Heimburger, D. A.; Metcalfe, M. A.
1978-01-01
Results of a survey conducted within the United States to determine the extent of development and capabilities of automotive performance simulation programs suitable for electric and hybrid vehicle studies are summarized. Altogether, 111 programs were identified as being in a usable state. The complexity of the existing programs spans a range from a page of simple desktop calculator instructions to 300,000 lines of a high-level programming language. The capability to simulate electric vehicles was most common, heat-engines second, and hybrid vehicles least common. Batch-operated programs are slightly more common than interactive ones, and one-third can be operated in either mode. The most commonly used language was FORTRAN, the language typically used by engineers. The higher-level simulation languages (e.g. SIMSCRIPT, GPSS, SIMULA) used by "model builders" were conspicuously lacking.
Simulations for the transmutation of nuclear wastes with hybrid reactors
International Nuclear Information System (INIS)
Vuillier, St.
1998-06-01
A Monte Carlo simulation, devoted to the spallation, has been built in the framework of the hybrid systems proposed for the nuclear wastes incineration. This system GSPARTE, described the reactions evolution. It takes into account and improves the nuclear codes and the low and high energy particles transport in the GEANT code environment, adapted to the geometry of the hybrid reactors. Many applications and abacus useful for the wastes transmutation, have been realized with this system: production of thick target neutrons, source definition, material damages. (A.L.B.)
A new hybrid scheme for simulations of highly collisional RF-driven plasmas
International Nuclear Information System (INIS)
Eremin, Denis; Hemke, Torben; Mussenbrock, Thomas
2016-01-01
This work describes a new 1D hybrid approach for modeling atmospheric pressure discharges featuring complex chemistry. In this approach electrons are described fully kinetically using particle-in-cell/Monte-Carlo (PIC/MCC) scheme, whereas the heavy species are modeled within a fluid description. Validity of the popular drift-diffusion approximation is verified against a ‘full’ fluid model accounting for the ion inertia and a fully kinetic PIC/MCC code for ions as well as electrons. The fluid models require knowledge of the momentum exchange frequency and dependence of the ion mobilities on the electric field when the ions are in equilibrium with the latter. To this end an auxiliary Monte-Carlo scheme is constructed. It is demonstrated that the drift-diffusion approximation can overestimate ion transport in simulations of RF-driven discharges with heavy ion species operated in the γ mode at the atmospheric pressure or in all discharge simulations for lower pressures. This can lead to exaggerated plasma densities and incorrect profiles provided by the drift-diffusion models. Therefore, the hybrid code version featuring the full ion fluid model should be favored against the more popular drift-diffusion model, noting that the suggested numerical scheme for the former model implies only a small additional computational cost. (paper)
Simulation and Test of a Fuel Cell Hybrid Golf Cart
Directory of Open Access Journals (Sweden)
Jingming Liang
2014-01-01
Full Text Available This paper establishes the simulation model of fuel cell hybrid golf cart (FCHGC, which applies the non-GUI mode of the Advanced Vehicle Simulator (ADVISOR and the genetic algorithm (GA to optimize it. Simulation of the objective function is composed of fuel consumption and vehicle dynamic performance; the variables are the fuel cell stack power sizes and the battery numbers. By means of simulation, the optimal parameters of vehicle power unit, fuel cell stack, and battery pack are worked out. On this basis, GUI mode of ADVISOR is used to select the rated power of vehicle motor. In line with simulation parameters, an electrical golf cart is refitted by adding a 2 kW hydrogen air proton exchange membrane fuel cell (PEMFC stack system and test the FCHGC. The result shows that the simulation data is effective but it needs improving compared with that of the real cart test.
Reduction Methods for Real-time Simulations in Hybrid Testing
DEFF Research Database (Denmark)
Andersen, Sebastian
2016-01-01
Hybrid testing constitutes a cost-effective experimental full scale testing method. The method was introduced in the 1960's by Japanese researchers, as an alternative to conventional full scale testing and small scale material testing, such as shake table tests. The principle of the method...... is performed on a glass fibre reinforced polymer composite box girder. The test serves as a pilot test for prospective real-time tests on a wind turbine blade. The Taylor basis is implemented in the test, used to perform the numerical simulations. Despite of a number of introduced errors in the real...... is to divide a structure into a physical substructure and a numerical substructure, and couple these in a test. If the test is conducted in real-time it is referred to as real time hybrid testing. The hybrid testing concept has developed significantly since its introduction in the 1960', both with respect...
Simulation methods with extended stability for stiff biochemical Kinetics
Directory of Open Access Journals (Sweden)
Rué Pau
2010-08-01
Full Text Available Abstract Background With increasing computer power, simulating the dynamics of complex systems in chemistry and biology is becoming increasingly routine. The modelling of individual reactions in (biochemical systems involves a large number of random events that can be simulated by the stochastic simulation algorithm (SSA. The key quantity is the step size, or waiting time, τ, whose value inversely depends on the size of the propensities of the different channel reactions and which needs to be re-evaluated after every firing event. Such a discrete event simulation may be extremely expensive, in particular for stiff systems where τ can be very short due to the fast kinetics of some of the channel reactions. Several alternative methods have been put forward to increase the integration step size. The so-called τ-leap approach takes a larger step size by allowing all the reactions to fire, from a Poisson or Binomial distribution, within that step. Although the expected value for the different species in the reactive system is maintained with respect to more precise methods, the variance at steady state can suffer from large errors as τ grows. Results In this paper we extend Poisson τ-leap methods to a general class of Runge-Kutta (RK τ-leap methods. We show that with the proper selection of the coefficients, the variance of the extended τ-leap can be well-behaved, leading to significantly larger step sizes. Conclusions The benefit of adapting the extended method to the use of RK frameworks is clear in terms of speed of calculation, as the number of evaluations of the Poisson distribution is still one set per time step, as in the original τ-leap method. The approach paves the way to explore new multiscale methods to simulate (biochemical systems.
Simulation of styrene polymerization reactors: kinetic and thermodynamic modeling
Directory of Open Access Journals (Sweden)
A. S. Almeida
2008-06-01
Full Text Available A mathematical model for the free radical polymerization of styrene is developed to predict the steady-state and dynamic behavior of a continuous process. Special emphasis is given for the kinetic and thermodynamic models, where the most sensitive parameters were estimated using data from an industrial plant. The thermodynamic model is based on a cubic equation of state and a mixing rule applied to the low-pressure vapor-liquid equilibrium of polymeric solutions, suitable for modeling the auto-refrigerated polymerization reactors, which use the vaporization rate to remove the reaction heat from the exothermic reactions. The simulation results show the high predictive capability of the proposed model when compared with plant data for conversion, average molecular weights, polydispersity, melt flow index, and thermal properties for different polymer grades.
Managing resource capacity using hybrid simulation
Ahmad, Norazura; Ghani, Noraida Abdul; Kamil, Anton Abdulbasah; Tahar, Razman Mat
2014-12-01
Due to the diversity of patient flows and interdependency of the emergency department (ED) with other units in hospital, the use of analytical models seems not practical for ED modeling. One effective approach to study the dynamic complexity of ED problems is by developing a computer simulation model that could be used to understand the structure and behavior of the system. Attempts to build a holistic model using DES only will be too complex while if only using SD will lack the detailed characteristics of the system. This paper discusses the combination of DES and SD in order to get a better representation of the actual system than using either modeling paradigm solely. The model is developed using AnyLogic software that will enable us to study patient flows and the complex interactions among hospital resources for ED operations. Results from the model show that patients' length of stay is influenced by laboratories turnaround time, bed occupancy rate and ward admission rate.
Hybrid simulation of electron cyclotron resonance heating
Energy Technology Data Exchange (ETDEWEB)
Ropponen, T. [Department of Physics, University of Jyvaeskylae, P.O. Box 35, FI-40014 (Finland)], E-mail: tommi.ropponen@phys.jyu.fi; Tarvainen, O. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Suominen, P. [CERN Geneve 23, CH-1211 (Switzerland); Koponen, T.K. [Department of Physics, University of Jyvaeskylae, Nanoscience Center, P.O. Box 35, FI-40014 (Finland); Kalvas, T.; Koivisto, H. [Department of Physics, University of Jyvaeskylae, P.O. Box 35, FI-40014 (Finland)
2008-03-11
Electron Cyclotron Resonance (ECR) heating is a fundamentally important aspect in understanding the physics of Electron Cyclotron Resonance Ion Sources (ECRIS). Absorption of the radio frequency (RF) microwave power by electron heating in the resonance zone depends on many parameters including frequency and electric field strength of the microwave, magnetic field structure and electron and ion density profiles. ECR absorption has been studied in the past by e.g. modelling electric field behaviour in the resonance zone and its near proximity. This paper introduces a new ECR heating code that implements damping of the microwave power in the vicinity of the resonance zone, utilizes electron density profiles and uses right hand circularly polarized (RHCP) electromagnetic waves to simulate electron heating in ECRIS plasma.
Dols, V. J.; Delamere, P. A.; Bagenal, F.; Cassidy, T. A.; Crary, F. J.
2014-12-01
We model the interaction of Europa's tenuous atmosphere with the plasma of Jupiter's torus with an improved version of our hybrid plasma code. In a hybrid plasma code, the ions are treated as kinetic Macro-particles moving under the Lorentz force and the electrons as a fluid leading to a generalized formulation of Ohm's law. In this version, the spatial simulation domain is decomposed in 2 directions and is non-uniform in the plasma convection direction. The code is run on a multi-processor supercomputer that offers 16416 cores and 2GB Ram per core. This new version allows us to tap into the large memory of the supercomputer and simulate the full interaction volume (Reuropa=1561km) with a high spatial resolution (50km). Compared to Io, Europa's atmosphere is about 100 times more tenuous, the ambient magnetic field is weaker and the density of incident plasma is lower. Consequently, the electrodynamic interaction is also weaker and substantial fluxes of thermal torus ions might reach and sputter the icy surface. Molecular O2 is the dominant atmospheric product of this surface sputtering. Observations of oxygen UV emissions (specifically the ratio of OI 1356A / 1304A emissions) are roughly consistent with an atmosphere that is composed predominantely of O2 with a small amount of atomic O. Galileo observations along flybys close to Europa have revealed the existence of induced currents in a conducting ocean under the icy crust. They also showed that, from flyby to flyby, the plasma interaction is very variable. Asymmetries of the plasma density and temperature in the wake of Europa were also observed and still elude a clear explanation. Galileo mag data also detected ion cyclotron waves, which is an indication of heavy ion pickup close to the moon. We prescribe an O2 atmosphere with a vertical density column consistent with UV observations and model the plasma properties along several Galileo flybys of the moon. We compare our results with the magnetometer
Energy Technology Data Exchange (ETDEWEB)
Kelz, Gerald; Hirschberg, Wolfgang [Inst. fuer Fahrzeugtechnik, Technische Univ. Graz (Austria)
2009-07-01
The power train of a hybrid vehicle is considerably more complex than that of conventional vehicles. Whilst the topology of a conventional vehicle is normally fixed, the arrangement of the power train components for innovative propulsion systems is a flexible one. The aim is to find those topologies and configurations which are optimal for the intended use. Fuel consumption potentials can be derived with the aid of vehicle longitudinal dynamics simulation. Mostly these simulations are carried out using commercial software which is optimized for the standard topology and do not offer the flexibility to calculate arbitrary topologies. This article covers the modular modeling and the fuel consumption simulation of complex hybrid power trains for topology analysis. A component library for the development of arbitrary hybrid propulsion systems is introduced. The focus lies on an efficient and fast modeling which provides exact simulation results. Several models of power train components are introduced. (orig.)
Hybrid simulation of a 900 Mwe nuclear plant
International Nuclear Information System (INIS)
Constantieux, Thierry; Deat, Max.
1979-01-01
To analyse the effects on PWRs of transients originating from the network, specific means of calculation must be elaborated. One of them which was conceived and set up on a hybrid computer by FRAMATOME and the FRENCH ATOMIC ENERGY COMMISSION, is described in this paper. The method chosen to validate this code is fairly original, since it consisted in carrying out a long duration test on a plan and in simulating this on the hybrid computer; then in carefully comparing the recorded data of the test with the results of the simulation. The quality of the results, thus obtained shows that a relatively unsophisticated model is able to give a good idea of actual process behavior, but only if the types of transients to be studied with the code are well identified before its elaboration
3D hybrid simulation of the Titan's plasma environment
Lipatov, Alexander; Sittler, Edward, Jr.; Hartle, Richard
2007-11-01
Titan plays an important role as a simulation laboratory for multiscale kinetic plasma processes which are key processes in space and laboratory plasmas. A development of multiscale combined numerical methods allows us to use more realistic plasma models at Titan. In this report, we describe a Particle-Ion--Fluid-Ion--Fluid--Electron method of kinetic ion-neutral simulation code. This method takes into account charge-exchange and photoionization processes. The model of atmosphere of Titan was based on a paper by Sittler, Hartle, Vinas et al., [2005]. The background ions H^+, O^+ and pickup ions H2^+, CH4^+ and N2^+ are described in a kinetic approximation, where the electrons are approximated as a fluid. In this report we study the coupling between background ions and pickup ions on the multiple space scales determined by the ion gyroradiis. The first results of such a simulation of the dynamics of ions near Titan are discussed in this report and compared with recent measurements made by the Cassini Plasma Spectrometer (CAPS, [Hartle, Sittler et al., 2006]). E C Sittler Jr., R E Hartle, A F Vinas, R E Johnson, H T Smith and I Mueller-Wodarg, J. Geophys. Res., 110, A09302, 2005.R E Hartle, E C Sittler, F M Neubauer, R E Johnson, et al., Planet. Space Sci., 54, 1211, 2006.
Two dimensional hybrid simulation of a curved bow shock
International Nuclear Information System (INIS)
Thomas, V.A.; Winske, D.
1990-01-01
Results are presented from two dimensional hybrid simulations of curved collisionless supercritical shocks, retaining both quasi-perpendicular and quasi-parallel sections of the shock in order to study the character and origin of the foreshock ion population. The simulations demonstrate that the foreshock ion population is dominated by ions impinging upon the quasi-parallel side of the shock, while nonlocal transport from the quasi-perpendicular side of the shock into the foreshock region is minimal. Further, it is shown that the ions gain energy by drifting significantly in the direction of the convection electric field through multiple shock encounters
Hybrid Multilevel Monte Carlo Simulation of Stochastic Reaction Networks
Moraes, Alvaro
2015-01-01
even more, we want to achieve this objective with near optimal computational work. We first introduce a hybrid path-simulation scheme based on the well-known stochastic simulation algorithm (SSA)[3] and the tau-leap method [2]. Then, we introduce a Multilevel Monte Carlo strategy that allows us to achieve a computational complexity of order O(T OL−2), this is the same computational complexity as in an exact method but with a smaller constant. We provide numerical examples to show our results.
Hybrid and electric advanced vehicle systems (heavy) simulation
Hammond, R. A.; Mcgehee, R. K.
1981-01-01
A computer program to simulate hybrid and electric advanced vehicle systems (HEAVY) is described. It is intended for use early in the design process: concept evaluation, alternative comparison, preliminary design, control and management strategy development, component sizing, and sensitivity studies. It allows the designer to quickly, conveniently, and economically predict the performance of a proposed drive train. The user defines the system to be simulated using a library of predefined component models that may be connected to represent a wide variety of propulsion systems. The development of three models are discussed as examples.
Messina, Luca; Castin, Nicolas; Domain, Christophe; Olsson, Pär
2017-02-01
The quality of kinetic Monte Carlo (KMC) simulations of microstructure evolution in alloys relies on the parametrization of point-defect migration rates, which are complex functions of the local chemical composition and can be calculated accurately with ab initio methods. However, constructing reliable models that ensure the best possible transfer of physical information from ab initio to KMC is a challenging task. This work presents an innovative approach, where the transition rates are predicted by artificial neural networks trained on a database of 2000 migration barriers, obtained with density functional theory (DFT) in place of interatomic potentials. The method is tested on copper precipitation in thermally aged iron alloys, by means of a hybrid atomistic-object KMC model. For the object part of the model, the stability and mobility properties of copper-vacancy clusters are analyzed by means of independent atomistic KMC simulations, driven by the same neural networks. The cluster diffusion coefficients and mean free paths are found to increase with size, confirming the dominant role of coarsening of medium- and large-sized clusters in the precipitation kinetics. The evolution under thermal aging is in better agreement with experiments with respect to a previous interatomic-potential model, especially concerning the experiment time scales. However, the model underestimates the solubility of copper in iron due to the excessively high solution energy predicted by the chosen DFT method. Nevertheless, this work proves the capability of neural networks to transfer complex ab initio physical properties to higher-scale models, and facilitates the extension to systems with increasing chemical complexity, setting the ground for reliable microstructure evolution simulations in a wide range of alloys and applications.
A Lookahead Behavior Model for Multi-Agent Hybrid Simulation
Directory of Open Access Journals (Sweden)
Mei Yang
2017-10-01
Full Text Available In the military field, multi-agent simulation (MAS plays an important role in studying wars statistically. For a military simulation system, which involves large-scale entities and generates a very large number of interactions during the runtime, the issue of how to improve the running efficiency is of great concern for researchers. Current solutions mainly use hybrid simulation to gain fewer updates and synchronizations, where some important continuous models are maintained implicitly to keep the system dynamics, and partial resynchronization (PR is chosen as the preferable state update mechanism. However, problems, such as resynchronization interval selection and cyclic dependency, remain unsolved in PR, which easily lead to low update efficiency and infinite looping of the state update process. To address these problems, this paper proposes a lookahead behavior model (LBM to implement a PR-based hybrid simulation. In LBM, a minimal safe time window is used to predict the interactions between implicit models, upon which the resynchronization interval can be efficiently determined. Moreover, the LBM gives an estimated state value in the lookahead process so as to break the state-dependent cycle. The simulation results show that, compared with traditional mechanisms, LBM requires fewer updates and synchronizations.
Dynamic Garment Simulation based on Hybrid Bounding Volume Hierarchy
Directory of Open Access Journals (Sweden)
Zhu Dongyong
2016-12-01
Full Text Available In order to solve the computing speed and efficiency problem of existing dynamic clothing simulation, this paper presents a dynamic garment simulation based on a hybrid bounding volume hierarchy. It firstly uses MCASG graph theory to do the primary segmentation for a given three-dimensional human body model. And then it applies K-means cluster to do the secondary segmentation to collect the human body’s upper arms, lower arms, upper legs, lower legs, trunk, hip and woman’s chest as the elementary units of dynamic clothing simulation. According to different shapes of these elementary units, it chooses the closest and most efficient hybrid bounding box to specify these units, such as cylinder bounding box and elliptic cylinder bounding box. During the process of constructing these bounding boxes, it uses the least squares method and slices of the human body to get the related parameters. This approach makes it possible to use the least amount of bounding boxes to create close collision detection regions for the appearance of the human body. A spring-mass model based on a triangular mesh of the clothing model is finally constructed for dynamic simulation. The simulation result shows the feasibility and superiority of the method described.
Chen, Sherry Xi; Seelig, Georg
2016-04-20
Even a single-nucleotide difference between the sequences of two otherwise identical biological nucleic acids can have dramatic functional consequences. Here, we use model-guided reaction pathway engineering to quantitatively improve the performance of selective hybridization probes in recognizing single nucleotide variants (SNVs). Specifically, we build a detection system that combines discrimination by competition with DNA strand displacement-based catalytic amplification. We show, both mathematically and experimentally, that the single nucleotide selectivity of such a system in binding to single-stranded DNA and RNA is quadratically better than discrimination due to competitive hybridization alone. As an additional benefit the integrated circuit inherits the property of amplification and provides at least 10-fold better sensitivity than standard hybridization probes. Moreover, we demonstrate how the detection mechanism can be tuned such that the detection reaction is agnostic to the position of the SNV within the target sequence. in contrast, prior strand displacement-based probes designed for kinetic discrimination are highly sensitive to position effects. We apply our system to reliably discriminate between different members of the let-7 microRNA family that differ in only a single base position. Our results demonstrate the power of systematic reaction network design to quantitatively improve biotechnology.
Kinetics of toluene alkylation with methanol catalyzed by pure and hybridized HZSM-5 catalysts
Alabi, Wahab
2012-07-01
A kinetic study of toluene alkylation with methanol was performed over pure HZSM-5, mordenite/ZSM-5 (hybrid of mordenite and HZSM-5), and ZM13 (composite mixture of HZSM-5 and MCM-41 at pH 13). Experimental runs were conducted using a batch fluidized bed reactor at temperatures of 300, 350 and 400 °C and reaction times of 3, 5, 7, 10, 13, 15 and 20. s. The rate of toluene methylation and toluene disproportionation were studied on the three catalysts (toluene alkylation is usually accompanied by toluene disproportionation on acid catalyst). Based on the results obtained, a simplified power law kinetic model consisting of three reactions was developed to estimate the activation energies of toluene methylation and disproportionation simultaneously. Coke formation on catalysts was accounted for using both reaction time and reactant conversion decay functions. All parameters were estimated based on quasi-steady state approximation. Estimated kinetic parameters were in good agreement with experimental results. The order of alkylation ability of the catalysts was found to be ZM13 > HZSM-5 > mordenite/ZSM-5, while the reverse is for toluene disproportionation (mordenite/ZSM-5 > HZSM-5 > ZM13). Thus, alkylation of toluene is most favorable on ZM13 due to combined effect of mesoporosity induced through its synthetic route and acid content. Toluene/MeOH molar ratio of 1:1 was most suitable for toluene alkylation reaction. © 2012 Elsevier B.V.
STEM image simulation with hybrid CPU/GPU programming
International Nuclear Information System (INIS)
Yao, Y.; Ge, B.H.; Shen, X.; Wang, Y.G.; Yu, R.C.
2016-01-01
STEM image simulation is achieved via hybrid CPU/GPU programming under parallel algorithm architecture to speed up calculation on a personal computer (PC). To utilize the calculation power of a PC fully, the simulation is performed using the GPU core and multi-CPU cores at the same time to significantly improve efficiency. GaSb and an artificial GaSb/InAs interface with atom diffusion have been used to verify the computation. - Highlights: • STEM image simulation is achieved by hybrid CPU/GPU programming under parallel algorithm architecture to speed up the calculation in the personal computer (PC). • In order to fully utilize the calculation power of the PC, the simulation is performed by GPU core and multi-CPU cores at the same time so efficiency is improved significantly. • GaSb and artificial GaSb/InAs interface with atom diffusion have been used to verify the computation. The results reveal some unintuitive phenomena about the contrast variation with the atom numbers.
STEM image simulation with hybrid CPU/GPU programming
Energy Technology Data Exchange (ETDEWEB)
Yao, Y., E-mail: yaoyuan@iphy.ac.cn; Ge, B.H.; Shen, X.; Wang, Y.G.; Yu, R.C.
2016-07-15
STEM image simulation is achieved via hybrid CPU/GPU programming under parallel algorithm architecture to speed up calculation on a personal computer (PC). To utilize the calculation power of a PC fully, the simulation is performed using the GPU core and multi-CPU cores at the same time to significantly improve efficiency. GaSb and an artificial GaSb/InAs interface with atom diffusion have been used to verify the computation. - Highlights: • STEM image simulation is achieved by hybrid CPU/GPU programming under parallel algorithm architecture to speed up the calculation in the personal computer (PC). • In order to fully utilize the calculation power of the PC, the simulation is performed by GPU core and multi-CPU cores at the same time so efficiency is improved significantly. • GaSb and artificial GaSb/InAs interface with atom diffusion have been used to verify the computation. The results reveal some unintuitive phenomena about the contrast variation with the atom numbers.
Fully kinetic particle simulations of high pressure streamer propagation
Rose, David; Welch, Dale; Thoma, Carsten; Clark, Robert
2012-10-01
Streamer and leader formation in high pressure devices is a dynamic process involving a hierarchy of physical phenomena. These include elastic and inelastic particle collisions in the gas, radiation generation, transport and absorption, and electrode interactions. We have performed 2D and 3D fully EM implicit particle-in-cell simulation model of gas breakdown leading to streamer formation under DC and RF fields. The model uses a Monte Carlo treatment for all particle interactions and includes discrete photon generation, transport, and absorption for ultra-violet and soft x-ray radiation. Central to the realization of this fully kinetic particle treatment is an algorithm [D. R. Welch, et al., J. Comp. Phys. 227, 143 (2007)] that manages the total particle count by species while preserving the local momentum distribution functions and conserving charge. These models are being applied to the analysis of high-pressure gas switches [D. V. Rose, et al., Phys. Plasmas 18, 093501 (2011)] and gas-filled RF accelerator cavities [D. V. Rose, et al. Proc. IPAC12, to appear].
Atomistic simulations of surfactant adsorption kinetics at interfaces
Iskrenova, Eugeniya; Patnaik, Soumya
2014-03-01
Heat transfer control and enhancement is an important and challenging problem in a variety of industrial and technological applications including aircraft thermal management. The role of additives in nucleate boiling and phase change in general has long been recognized and studied experimentally and modeled theoretically but in-depth description and atomistic understanding of the multiscale processes involved are still needed for better prediction and control of the heat transfer efficiency. Surfactant additives have been experimentally observed to either enhance or inhibit the boiling heat transfer depending on the surfactant concentration and chemistry and, on a molecular level, their addition leads to dynamic surface tension and changes in interfacial and transfer properties, thus contributing to the complexity of the problem. We present our atomistic modeling study of the interfacial adsorption kinetics of aqueous surfactant (sodium dodecyl sulfate) systems at a range of concentrations at room and boiling temperatures. Classical molecular dynamics and Umbrella Sampling simulations were used to study the surfactant transport properties and estimate the adsorption and desorption rates at liquid-vacuum and liquid-solid interfaces. The authors gratefully acknowledge funding from AFOSR Thermal Science Program and the Air Force Research Laboratory DoD Supercomputing Resource Center for computing time and resources.
Hybrid Computational Simulation and Study of Terahertz Pulsed Photoconductive Antennas
Emadi, R.; Barani, N.; Safian, R.; Nezhad, A. Zeidaabadi
2016-11-01
A photoconductive antenna (PCA) has been numerically investigated in the terahertz (THz) frequency band based on a hybrid simulation method. This hybrid method utilizes an optoelectronic solver, Silvaco TCAD, and a full-wave electromagnetic solver, CST. The optoelectronic solver is used to find the accurate THz photocurrent by considering realistic material parameters. Performance of photoconductive antennas and temporal behavior of the excited photocurrent for various active region geometries such as bare-gap electrode, interdigitated electrodes, and tip-to-tip rectangular electrodes are investigated. Moreover, investigations have been done on the center of the laser illumination on the substrate, substrate carrier lifetime, and diffusion photocurrent associated with the carriers temperature, to achieve efficient and accurate photocurrent. Finally, using the full-wave electromagnetic solver and the calculated photocurrent obtained from the optoelectronic solver, electromagnetic radiation of the antenna and its associated detected THz signal are calculated and compared with a measurement reference for verification.
A hybrid algorithm for parallel molecular dynamics simulations
Mangiardi, Chris M.; Meyer, R.
2017-10-01
This article describes algorithms for the hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-range forces. The parallelization method combines domain decomposition with a thread-based parallelization approach. The goal of the work is to enable efficient simulations of very large (tens of millions of atoms) and inhomogeneous systems on many-core processors with hundreds or thousands of cores and SIMD units with large vector sizes. In order to test the efficiency of the method, simulations of a variety of configurations with up to 74 million atoms have been performed. Results are shown that were obtained on multi-core systems with Sandy Bridge and Haswell processors as well as systems with Xeon Phi many-core processors.
Nonlinear hybrid simulation of toroidicity-induced alfven eigenmode
International Nuclear Information System (INIS)
Fu, G.Y.; Park, W.
1994-11-01
Gyrokinetic/Magnetohydrodynamics hybrid simulations have been carried out using MH3D-K code to study the nonlinear saturation of the toroidicity-induced Alfven eigenmode driven by energetic particles in a tokamak plasma. It is shown that the wave particle trapping is the nonlinear saturation mechanism for the parameters considered. The corresponding density profile flattening of hot particles is observed. The saturation amplitude is proportional to the square of linear growth rate. In addition to TAE modes, a new n = 1, m = 0 global Alfven eigenmode is shown to be excited by the energetic particles
Application of a hybrid Electrocoagulation-Fenton process in yarn dye wastewater: Kinetic study
Riadi, L.; Sapei, L.; Lidiawati, T.; Agustin, Y. E.
2016-11-01
Reactive dyes contain a significant portion of colorants used in yarn dying process and also in textile industry. Since the COD content is usually high in such wastewater,we conducted a hybrid electrocoagulation-fenton method to treat the wastewater. This work describes the application of the hybrid system to the removal of chemical oxygen demand and color from the wastewater in a batch reactor. Having worked with initial pH of 3,0; temperature at 30°C, molar ratio of Fe2+/H2O2 =1/10 and the mol ratio H2O2/COD = 4, we got 88.3% COD conversion and 88.5% color removal. The COD degradation process can be explained in two phases, the first phase is instantaneous reaction and the second phase is first order reaction. The kinetic constant was 0.0053 minute-1 and the rate of COD degradation was 0.0053[COD] mg/L minute.
Sizing and Simulation of PV-Wind Hybrid Power System
Directory of Open Access Journals (Sweden)
Mustafa Engin
2013-01-01
Full Text Available A sizing procedure is developed for hybrid system with the aid of mathematical models for photovoltaic cell, wind turbine, and battery that are readily present in the literature. This sizing procedure can simulate the annual performance of different kinds of photovoltaic-wind hybrid power system structures for an identified set of renewable resources, which fulfills technical limitations with the lowest energy cost. The output of the program will display the performance of the system during the year, the total cost of the system, and the best size for the PV-generator, wind generator, and battery capacity. Security lightning application is selected, whereas system performance data and environmental operating conditions are measured and stored. This hybrid system, which includes a PV, wind turbine, inverter, and a battery, was installed to supply energy to 24 W lamps, considering that the renewable energy resources of this site where the system was installed were 1700 Wh/m2/day solar radiation and 3.43 m/s yearly average wind speed. Using the measured variables, the inverter and charge regulator efficiencies were calculated as 90% and 98%, respectively, and the overall system’s electrical efficiency is calculated as 72%. Life cycle costs per kWh are found to be $0.89 and LLP = 0.0428.
Energy Technology Data Exchange (ETDEWEB)
Tikare, Veena [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Hernandez-Rivera, Efrain [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Madison, Jonathan D. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Holm, Elizabeth Ann [Carnegie Mellon Univ., Pittsburgh, PA (United States); Patterson, Burton R. [Univ. of Florida, Gainesville, FL (United States). Dept. of Materials Science and Engineering; Homer, Eric R. [Brigham Young Univ., Provo, UT (United States). Dept. of Mechanical Engineering
2013-09-01
Most materials microstructural evolution processes progress with multiple processes occurring simultaneously. In this work, we have concentrated on the processes that are active in nuclear materials, in particular, nuclear fuels. These processes are coarsening, nucleation, differential diffusion, phase transformation, radiation-induced defect formation and swelling, often with temperature gradients present. All these couple and contribute to evolution that is unique to nuclear fuels and materials. Hybrid model that combines elements from the Potts Monte Carlo, phase-field models and others have been developed to address these multiple physical processes. These models are described and applied to several processes in this report. An important feature of the models developed are that they are coded as applications within SPPARKS, a Sandiadeveloped framework for simulation at the mesoscale of microstructural evolution processes by kinetic Monte Carlo methods. This makes these codes readily accessible and adaptable for future applications.
Directory of Open Access Journals (Sweden)
Soyeon Park
2015-01-01
Full Text Available Hydroxyapatite (HAp/chitosan composites were prepared by a coprecipitation method, dropping a mixture of chitosan solution and phosphoric acid solution into a calcium hydroxide solution. Using the HAp/chitosan composites prepared, HAp/chitosan hybrid fibers with various HAp contents were prepared by a wet spinning method. X-ray diffraction and scanning electron microscopy analyses revealed that HAp particles were coated onto the surface of the fiber, and the surface roughness increased with increasing the HAp contents in the fiber. In order to evaluate the heavy metal removal characteristics of the HAp/chitosan hybrid fiber, adsorption tests were conducted and the results were compared with those of bare chitosan fibers. The results showed better performance in heavy metal ion removal for the HAp/chitosan hybrid fiber than the chitosan fiber. As the HAp content in the hybrid fiber increased, the removal efficiency of heavy metal ions also increased due to the increase of the specific surface area of the HAp/chitosan hybrid fiber. Adsorption kinetic and isotherm tests revealed that Pb2+ and Cd2+ adsorption to the hybrid fiber follows pseudo-second-order kinetic and Langmuir-type adsorption, respectively.
Software development infrastructure for the HYBRID modeling and simulation project
International Nuclear Information System (INIS)
Epiney, Aaron S.; Kinoshita, Robert A.; Kim, Jong Suk; Rabiti, Cristian; Greenwood, M. Scott
2016-01-01
One of the goals of the HYBRID modeling and simulation project is to assess the economic viability of hybrid systems in a market that contains renewable energy sources like wind. The idea is that it is possible for the nuclear plant to sell non-electric energy cushions, which absorb (at least partially) the volatility introduced by the renewable energy sources. This system is currently modeled in the Modelica programming language. To assess the economics of the system, an optimization procedure is trying to find the minimal cost of electricity production. The RAVEN code is used as a driver for the whole problem. It is assumed that at this stage, the HYBRID modeling and simulation framework can be classified as non-safety “research and development” software. The associated quality level is Quality Level 3 software. This imposes low requirements on quality control, testing and documentation. The quality level could change as the application development continues.Despite the low quality requirement level, a workflow for the HYBRID developers has been defined that include a coding standard and some documentation and testing requirements. The repository performs automated unit testing of contributed models. The automated testing is achieved via an open-source python script called BuildingsP from Lawrence Berkeley National Lab. BuildingsPy runs Modelica simulation tests using Dymola in an automated manner and generates and runs unit tests from Modelica scripts written by developers. In order to assure effective communication between the different national laboratories a biweekly videoconference has been set-up, where developers can report their progress and issues. In addition, periodic face-face meetings are organized intended to discuss high-level strategy decisions with management. A second means of communication is the developer email list. This is a list to which everybody can send emails that will be received by the collective of the developers and managers
Software development infrastructure for the HYBRID modeling and simulation project
Energy Technology Data Exchange (ETDEWEB)
Epiney, Aaron S. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Kinoshita, Robert A. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Kim, Jong Suk [Idaho National Lab. (INL), Idaho Falls, ID (United States); Rabiti, Cristian [Idaho National Lab. (INL), Idaho Falls, ID (United States); Greenwood, M. Scott [Idaho National Lab. (INL), Idaho Falls, ID (United States)
2016-09-01
One of the goals of the HYBRID modeling and simulation project is to assess the economic viability of hybrid systems in a market that contains renewable energy sources like wind. The idea is that it is possible for the nuclear plant to sell non-electric energy cushions, which absorb (at least partially) the volatility introduced by the renewable energy sources. This system is currently modeled in the Modelica programming language. To assess the economics of the system, an optimization procedure is trying to find the minimal cost of electricity production. The RAVEN code is used as a driver for the whole problem. It is assumed that at this stage, the HYBRID modeling and simulation framework can be classified as non-safety “research and development” software. The associated quality level is Quality Level 3 software. This imposes low requirements on quality control, testing and documentation. The quality level could change as the application development continues.Despite the low quality requirement level, a workflow for the HYBRID developers has been defined that include a coding standard and some documentation and testing requirements. The repository performs automated unit testing of contributed models. The automated testing is achieved via an open-source python script called BuildingsP from Lawrence Berkeley National Lab. BuildingsPy runs Modelica simulation tests using Dymola in an automated manner and generates and runs unit tests from Modelica scripts written by developers. In order to assure effective communication between the different national laboratories a biweekly videoconference has been set-up, where developers can report their progress and issues. In addition, periodic face-face meetings are organized intended to discuss high-level strategy decisions with management. A second means of communication is the developer email list. This is a list to which everybody can send emails that will be received by the collective of the developers and managers
Real-Time ECG Simulation for Hybrid Mock Circulatory Loops.
Korn, Leonie; Rüschen, Daniel; Zander, Niklas; Leonhardt, Steffen; Walter, Marian
2018-02-01
Classically, mock circulatory loops only simulate mechanical properties of the circulation. To connect the hydraulic world with electrophysiology, we present a real-time electrical activity model of the heart and show how to integrate this model into a real-time mock loop simulation. The model incorporates a predefined conduction pathway and a simplified volume conductor to solve the bidomain equations and the forward problem of electrocardiography, resulting in a physiological simulation of the electrocardiogram (ECG) at arbitrary electrode positions. A complete physiological simulation of the heart's excitation would be too CPU intensive. Thus, in our model, complexity was reduced to allow real-time simulation of ECG-triggered medical systems in vitro; this decreases time and cost in the development process. Conversely, the presented model can still be adapted to various pathologies by locally changing the properties of the heart's conduction pathway. To simulate the ECG, the heart is divided into suitable areas, which are innervated by the hierarchically structured conduction system. To distinguish different cardiac regions, a segmentation of the heart was performed. In these regions, Prim's algorithm was applied to identify the directed minimal spanning trees for conduction orientation. Each node of the tree was assigned to a cardiac action potential generated by its hybrid automaton to represent the heart's conduction system by the spatial distribution of action potentials. To generate the ECG output, the bidomain equations were implemented and a simple model of the volume conductor of the body was used to solve the forward problem of electrocardiography. As a result, the model simulates potentials at arbitrary electrode positions in real-time. To verify the developed real-time ECG model, measurements were made within a hybrid mock circulatory loop, including a simple ECG-triggered ventricular assist device control. The model's potential value is to simulate
Hybrid simulations of current-carrying instabilities in Z-pinch plasmas with sheared axial flow
International Nuclear Information System (INIS)
Sotnikov, Vladimir I.; Makhin, Volodymyr; Bauer, Bruno S.; Hellinger, Petr; Travnicek, Pavel; Fiala, Vladimir; Leboeuf, Jean-Noel
2002-01-01
The development of instabilities in z-pinch plasmas has been studied with three-dimensional (3D) hybrid simulations. Plasma equilibria without and with sheared axial flow have been considered. Results from the linear phase of the hybrid simulations compare well with linear Hall magnetohydrodynamics (MHD) calculations for sausage modes. The hybrid simulations show that sheared axial flow has a stabilizing effect on the development of both sausage and kink modes
Improved Kinetic Models for High-Speed Combustion Simulation
National Research Council Canada - National Science Library
Montgomery, C. J; Tang, Q; Sarofim, A. F; Bockelie, M. J; Gritton, J. K; Bozzelli, J. W; Gouldin, F. C; Fisher, E. M; Chakravarthy, S
2008-01-01
Report developed under an STTR contract. The overall goal of this STTR project has been to improve the realism of chemical kinetics in computational fluid dynamics modeling of hydrocarbon-fueled scramjet combustors...
Accelerated Simulation of Kinetic Transport Using Variational Principles and Sparsity
Energy Technology Data Exchange (ETDEWEB)
Caflisch, Russel [Univ. of California, Los Angeles, CA (United States)
2017-06-30
This project is centered on the development and application of techniques of sparsity and compressed sensing for variational principles, PDEs and physics problems, in particular for kinetic transport. This included derivation of sparse modes for elliptic and parabolic problems coming from variational principles. The research results of this project are on methods for sparsity in differential equations and their applications and on application of sparsity ideas to kinetic transport of plasmas.
Hybrid simulation of toroidal Alfvén eigenmode on the National Spherical Torus Experiment
Energy Technology Data Exchange (ETDEWEB)
Liu, D., E-mail: deyongl@uci.edu [Department of Physics and Astronomy, University of California, Irvine, California 92697 (United States); Fu, G. Y.; Podestà, M.; Breslau, J. A.; Fredrickson, E. D. [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08543 (United States); Crocker, N. A.; Kubota, S. [Department of Physics and Astronomy, University of California, Los Angles, California 90095 (United States)
2015-04-15
Energetic particle modes and Alfvén eigenmodes driven by super-Alfvénic fast ions are routinely observed in neutral beam heated plasmas on the National Spherical Torus eXperiment (NSTX). These modes can significantly impact fast ion transport and thus cause fast ion redistribution or loss. Self-consistent linear simulations of Toroidal Alfvén Eigenmodes (TAEs) in NSTX plasmas have been carried out with the kinetic/magnetohydrodynamic hybrid code M3D-K using experimental plasma parameters and profiles including plasma toroidal rotation. The simulations show that unstable TAEs with n=3,4, or 5 can be excited by the fast ions from neutral beam injection. The simulated mode frequency, mode radial structure, and phase shift are consistent with measurements from a multi-channel microwave reflectometer diagnostic. A sensitivity study on plasma toroidal rotation, safety factor q profile, and initial fast ion distribution is performed. The simulations show that rotation can have a significant destabilizing effect when the rotation is comparable or larger than the experimental level. The mode growth rate is sensitive to q profile and fast ion distribution. Although mode structure and peak position depend somewhat on q profile and plasma rotation, the variation of synthetic reflectometer response is within experimental uncertainty and it is not sensitive enough to see the difference clearly.
A new hybrid-Lagrangian numerical scheme for gyrokinetic simulation of tokamak edge plasma
Energy Technology Data Exchange (ETDEWEB)
Ku, S., E-mail: sku@pppl.gov [Princeton Plasma Physics Laboratory, Princeton University, Princeton, NJ 08543 (United States); Hager, R.; Chang, C.S. [Princeton Plasma Physics Laboratory, Princeton University, Princeton, NJ 08543 (United States); Kwon, J.M. [National Fusion Research Institute (Korea, Republic of); Parker, S.E. [University of Colorado Boulder (United States)
2016-06-15
In order to enable kinetic simulation of non-thermal edge plasmas at a reduced computational cost, a new hybrid-Lagrangian δf scheme has been developed that utilizes the phase space grid in addition to the usual marker particles, taking advantage of the computational strengths from both sides. The new scheme splits the particle distribution function of a kinetic equation into two parts. Marker particles contain the fast space-time varying, δf, part of the distribution function and the coarse-grained phase-space grid contains the slow space-time varying part. The coarse-grained phase-space grid reduces the memory-requirement and the computing cost, while the marker particles provide scalable computing ability for the fine-grained physics. Weights of the marker particles are determined by a direct weight evolution equation instead of the differential form weight evolution equations that the conventional delta-f schemes use. The particle weight can be slowly transferred to the phase space grid, thereby reducing the growth of the particle weights. The non-Lagrangian part of the kinetic equation – e.g., collision operation, ionization, charge exchange, heat-source, radiative cooling, and others – can be operated directly on the phase space grid. Deviation of the particle distribution function on the velocity grid from a Maxwellian distribution function – driven by ionization, charge exchange and wall loss – is allowed to be arbitrarily large. The numerical scheme is implemented in the gyrokinetic particle code XGC1, which specializes in simulating the tokamak edge plasma that crosses the magnetic separatrix and is in contact with the material wall.
Jia, X.; Slavin, J.; Chen, Y.; Poh, G.; Toth, G.; Gombosi, T.
2018-05-01
We present results from state-of-the-art global models of Mercury's space environment capable of self-consistently simulating the induction effect at the core and resolving kinetic physics important for magnetic reconnection.
Isothermal crystallization kinetics in simulated high-level nuclear waste glass
International Nuclear Information System (INIS)
Vienna, J.D.; Hrma, P.; Smith, D.E.
1997-01-01
Crystallization kinetics of a simulated high-level waste (HLW) glass were measured and modelled. Kinetics of acmite growth in the standard HW39-4 glass were measured using the isothermal method. A time-temperature-transformation (TTT) diagram was generated from these data. Classical glass-crystal transformation kinetic models were empirically applied to the crystallization data. These models adequately describe the kinetics of crystallization in complex HLW glasses (i.e., RSquared = 0.908). An approach to measurement, fitting, and use of TTT diagrams for prediction of crystallinity in a HLW glass canister is proposed
Full Tokamak discharge simulation and kinetic plasma profile control for ITER
International Nuclear Information System (INIS)
Hee Kim, S.
2009-10-01
technique that simplifies the active real-time control of several kinetic plasma profiles in ITER. The response of the plasma profiles to power changes of auxiliary H and CD systems is modelled. To allow real-time update of the plasma profile response model, the related physics is simplified with several assumptions. The electron temperature profile response is modelled by simplifying the electron heat transport equation. The q profile response is modelled by directly relating it to the changes of source current density profiles. The required actuator power changes are calculated using the singular value decomposition (SVD) technique, taking the saturation of the actuator powers into account. The potential of this control technique has been shown by applying it to simulations of the ITER hybrid mode operation. (author)
Dong, Chuanfei; Winske, Dan; Cowee, Misa; Bougher, Stephen W.; Andersson, Laila; Connerney, Jack; Epley, Jared; Ergun, Robert; McFadden, James P.; Ma, Yingjuan; Toth, Gabor; Curry, Shannon; Nagy, Andrew; Jakosky, Bruce
2015-04-01
Two-dimensional hybrid simulation codes are employed to investigate the kinetic properties of plasmas and waves downstream of the Martian bow shock. The simulations are two-dimensional in space but three dimensional in field and velocity components. Simulations show that ion cyclotron waves are generated by temperature anisotropy resulting from the reflected protons around the Martian bow shock. These proton cyclotron waves could propagate downward into the Martian ionosphere and are expected to heat the O+ layer peaked from 250 to 300 km due to the wave-particle interaction. The proton cyclotron wave heating is anticipated to be a significant source of energy into the thermosphere, which impacts atmospheric escape rates. The simulation results show that the specific dayside heating altitude depends on the Martian crustal field orientations, solar cycles and seasonal variations since both the cyclotron resonance condition and the non/sub-resonant stochastic heating threshold depend on the ambient magnetic field strength. The dayside magnetic field profiles for different crustal field orientation, solar cycle and seasonal variations are adopted from the BATS-R-US Mars multi-fluid MHD model. The simulation results, however, show that the heating of O+ via proton cyclotron wave resonant interaction is not likely in the relatively weak crustal field region, based on our simplified model. This indicates that either the drift motion resulted from the transport of ionospheric O+, or the non/sub-resonant stochastic heating mechanism are important to explain the heating of Martian O+ layer. We will investigate this further by comparing the simulation results with the available MAVEN data. These simulated ion cyclotron waves are important to explain the heating of Martian O+ layer and have significant implications for future observations.
International Nuclear Information System (INIS)
Hur, Min Sup; Suk, Hyyong
2007-01-01
A new test particle method is presented for self-consistent incorporation of the kinetic effects into the fluid three-wave model. One of the most important kinetic effects is the electron trapping and it has been found that the trapping affects significantly the behavior of Raman backscatter and Raman backward laser amplification. The conventional fluid three-wave model cannot reproduce the kinetic simulations in the trapping regime. The test particle scheme utilizes the same equations for the laser evolution as in the three-wave model. However, the plasma wave is treated by the envelope-kinetic equation, which consists of envelope evolution and the kinetic term. The core of the new scheme is employing test particles to compute the kinetic term self-consistently. The benchmarking results against the averaged particle-in-cell (aPIC) code show excellent agreements, and the computation speed gain over the aPIC is from 2 to 20 depending on parameters
Accelerating Climate and Weather Simulations through Hybrid Computing
Zhou, Shujia; Cruz, Carlos; Duffy, Daniel; Tucker, Robert; Purcell, Mark
2011-01-01
Unconventional multi- and many-core processors (e.g. IBM (R) Cell B.E.(TM) and NVIDIA (R) GPU) have emerged as effective accelerators in trial climate and weather simulations. Yet these climate and weather models typically run on parallel computers with conventional processors (e.g. Intel, AMD, and IBM) using Message Passing Interface. To address challenges involved in efficiently and easily connecting accelerators to parallel computers, we investigated using IBM's Dynamic Application Virtualization (TM) (IBM DAV) software in a prototype hybrid computing system with representative climate and weather model components. The hybrid system comprises two Intel blades and two IBM QS22 Cell B.E. blades, connected with both InfiniBand(R) (IB) and 1-Gigabit Ethernet. The system significantly accelerates a solar radiation model component by offloading compute-intensive calculations to the Cell blades. Systematic tests show that IBM DAV can seamlessly offload compute-intensive calculations from Intel blades to Cell B.E. blades in a scalable, load-balanced manner. However, noticeable communication overhead was observed, mainly due to IP over the IB protocol. Full utilization of IB Sockets Direct Protocol and the lower latency production version of IBM DAV will reduce this overhead.
Hybrid neural network bushing model for vehicle dynamics simulation
International Nuclear Information System (INIS)
Sohn, Jeong Hyun; Lee, Seung Kyu; Yoo, Wan Suk
2008-01-01
Although the linear model was widely used for the bushing model in vehicle suspension systems, it could not express the nonlinear characteristics of bushing in terms of the amplitude and the frequency. An artificial neural network model was suggested to consider the hysteretic responses of bushings. This model, however, often diverges due to the uncertainties of the neural network under the unexpected excitation inputs. In this paper, a hybrid neural network bushing model combining linear and neural network is suggested. A linear model was employed to represent linear stiffness and damping effects, and the artificial neural network algorithm was adopted to take into account the hysteretic responses. A rubber test was performed to capture bushing characteristics, where sine excitation with different frequencies and amplitudes is applied. Random test results were used to update the weighting factors of the neural network model. It is proven that the proposed model has more robust characteristics than a simple neural network model under step excitation input. A full car simulation was carried out to verify the proposed bushing models. It was shown that the hybrid model results are almost identical to the linear model under several maneuvers
Use of a hybrid code for global-scale plasma simulation
International Nuclear Information System (INIS)
Swift, D.W.
1996-01-01
This paper presents a demonstration of the use of a hybrid code to model the Earth's magnetosphere on a global scale. The typical hybrid code calculates the interaction of fully kinetic ions and a massless electron fluid with the magnetic field. This code also includes a fluid ion component to approximate the cold ionospheric plasma that spatially overlaps with the discrete particle component. Other innovative features of the code include a numerically generated curvilinear coordinate system and subcycling of the magnetic field update to the particle push. These innovations allow the code to accommodate disparate time and distance scales. The demonstration is a simulation of the noon meridian plane of the magnetosphere. The code exhibits the formation of fast and slow-mode shocks and tearing reconnection at the magnetopause. New results include particle acceleration in the cusp and nearly field aligned currents linking the cusp and polar ionosphere. The paper also describes a density depletion instability and measures to avoid it. 27 refs., 4 figs
Goger, Brigitta; Rotach, Mathias W.; Gohm, Alexander; Fuhrer, Oliver; Stiperski, Ivana; Holtslag, Albert A. M.
2018-07-01
The correct simulation of the atmospheric boundary layer (ABL) is crucial for reliable weather forecasts in truly complex terrain. However, common assumptions for model parametrizations are only valid for horizontally homogeneous and flat terrain. Here, we evaluate the turbulence parametrization of the numerical weather prediction model COSMO with a horizontal grid spacing of Δ x = 1.1 km for the Inn Valley, Austria. The long-term, high-resolution turbulence measurements of the i-Box measurement sites provide a useful data pool of the ABL structure in the valley and on slopes. We focus on days and nights when ABL processes dominate and a thermally-driven circulation is present. Simulations are performed for case studies with both a one-dimensional turbulence parametrization, which only considers the vertical turbulent exchange, and a hybrid turbulence parametrization, also including horizontal shear production and advection in the budget of turbulence kinetic energy (TKE). We find a general underestimation of TKE by the model with the one-dimensional turbulence parametrization. In the simulations with the hybrid turbulence parametrization, the modelled TKE has a more realistic structure, especially in situations when the TKE production is dominated by shear related to the afternoon up-valley flow, and during nights, when a stable ABL is present. The model performance also improves for stations on the slopes. An estimation of the horizontal shear production from the observation network suggests that three-dimensional effects are a relevant part of TKE production in the valley.
A hybrid flight control for a simulated raptor-30 v2 helicopter
International Nuclear Information System (INIS)
Khizer, A.N.
2015-01-01
This paper presents a hybrid flight control system for a single rotor simulated Raptor-30 V2 helicopter. Hybrid intelligent control system, combination of the conventional and intelligent control methodologies, is applied to small model helicopter. The proposed hybrid control used PID as a traditional control and fuzzy as an intelligent control so as to take the maximum advantage of advanced control theory. The helicopter model used; comes from X-Plane flight simulator and their hybrid flight control system was simulated using MATLAB/SIMULINK in a simulation platform. X-Plane is also used to visualize the performance of this proposed autopilot design. Through a series of numerous experiments, the operation of hybrid control system was investigated. Results verified that the proposed hybrid control has an excellent performance at hovering flight mode. (author)
A hybrid simulation model for a stable auroral arc
Directory of Open Access Journals (Sweden)
P. Janhunen
Full Text Available We present a new type of hybrid simulation model, intended to simulate a single stable auroral arc in the latitude/altitude plane. The ionospheric ions are treated as particles, the electrons are assumed to follow a Boltzmann response and the magnetospheric ions are assumed to be so hot that they form a background population unaffected by the electric fields that arise. The system is driven by assumed parallel electron energisation causing a primary negative charge cloud and an associated potential structure to build up. The results show how a closed potential structure and density depletion of an auroral arc build up and how they decay after the driver is turned off. The model also produces upgoing energetic ion beams and predicts strong static perpendicular electric fields to be found in a relatively narrow altitude range (~ 5000–11 000 km.
Key words. Magnetospheric physics (magnetosphere-ionosphere interactions; auroral phenomena – Space plasma physics (numerical simulation studies
A new approach to flow simulation using hybrid models
Solgi, Abazar; Zarei, Heidar; Nourani, Vahid; Bahmani, Ramin
2017-11-01
The necessity of flow prediction in rivers, for proper management of water resource, and the need for determining the inflow to the dam reservoir, designing efficient flood warning systems and so forth, have always led water researchers to think about models with high-speed response and low error. In the recent years, the development of Artificial Neural Networks and Wavelet theory and using the combination of models help researchers to estimate the river flow better and better. In this study, daily and monthly scales were used for simulating the flow of Gamasiyab River, Nahavand, Iran. The first simulation was done using two types of ANN and ANFIS models. Then, using wavelet theory and decomposing input signals of the used parameters, sub-signals were obtained and were fed into the ANN and ANFIS to obtain hybrid models of WANN and WANFIS. In this study, in addition to the parameters of precipitation and flow, parameters of temperature and evaporation were used to analyze their effects on the simulation. The results showed that using wavelet transform improved the performance of the models in both monthly and daily scale. However, it had a better effect on the monthly scale and the WANFIS was the best model.
Hybrid numerical methods for multiscale simulations of subsurface biogeochemical processes
International Nuclear Information System (INIS)
Scheibe, T D; Tartakovsky, A M; Tartakovsky, D M; Redden, G D; Meakin, P
2007-01-01
Many subsurface flow and transport problems of importance today involve coupled non-linear flow, transport, and reaction in media exhibiting complex heterogeneity. In particular, problems involving biological mediation of reactions fall into this class of problems. Recent experimental research has revealed important details about the physical, chemical, and biological mechanisms involved in these processes at a variety of scales ranging from molecular to laboratory scales. However, it has not been practical or possible to translate detailed knowledge at small scales into reliable predictions of field-scale phenomena important for environmental management applications. A large assortment of numerical simulation tools have been developed, each with its own characteristic scale. Important examples include 1. molecular simulations (e.g., molecular dynamics); 2. simulation of microbial processes at the cell level (e.g., cellular automata or particle individual-based models); 3. pore-scale simulations (e.g., lattice-Boltzmann, pore network models, and discrete particle methods such as smoothed particle hydrodynamics); and 4. macroscopic continuum-scale simulations (e.g., traditional partial differential equations solved by finite difference or finite element methods). While many problems can be effectively addressed by one of these models at a single scale, some problems may require explicit integration of models across multiple scales. We are developing a hybrid multi-scale subsurface reactive transport modeling framework that integrates models with diverse representations of physics, chemistry and biology at different scales (sub-pore, pore and continuum). The modeling framework is being designed to take advantage of advanced computational technologies including parallel code components using the Common Component Architecture, parallel solvers, gridding, data and workflow management, and visualization. This paper describes the specific methods/codes being used at each
Hybrid fast Hankel transform implementation for optics simulation
Davis, Paul K.
2013-09-01
The most compute intensive part of a full optics simulation, especially including diffraction effects, is the Fourier transform between pupil and image spaces. This is typically performed as a two dimensional fast discrete transform. For a nearly radially symmetric system there are advantages to using polar coordinates, in which case the radial transform becomes a Hankel transform, using Bessel functions instead of circular functions. However, there are special difficulties in calculating and handling Bessel functions. Several solutions have been proposed. We present a hybrid Hankel transform which divides the domain, calculating a portion using Bessel function approximations but converting most of the domain into a one dimensional Fourier transform which can be handled by standard methods.
Monte Carlo simulation of lower hybrid current drive in tokamaks
International Nuclear Information System (INIS)
Sipilae, S.K.; Heikkinen, J.A.
1994-01-01
In the report a method for noninductive current drive studies based on three-dimensional simulation of test particle orbits is presented. A Monte Carlo momentum diffusion operator is developed to model the wave-particle interaction. The scheme can be utilised in studies of current drive efficiency as well as in examining the current density profiles caused by waves with a finite parallel wave number spectrum and a nonuniform power deposition profile in a toroidal configuration space of arbitrary shape. Calculations performed with a uniform poorer deposition profile of lower hybrid waves for axisymmetric magnetic configurations having different aspect ratios and poloidal cross-section shape confirm the semianalytic estimates for the current drive efficiency based on the solutions of the flux surface averaged Fokker-Planck equation for configurations with circular poloidal cross section. The consequences of the combined effect of radial diffusion, magnetic trapping and radially nonhomogeneous power deposition and background plasma parameter profiles are investigated
Simulation; an everyday tool for research in chemical kinetics
International Nuclear Information System (INIS)
Nakhle, M.; Roux, P.; Thomas de Montpreville, C.
1985-08-01
In order to make apparent the facilities offered by the NEPTUNIX package in solving some complex problems in chemical kinetics, the paper deals with its application to a particular example taken from material science: assistance to the validation of mechanisms governing colloids growth in a fluorite crystal when it is irradiated by an electron beam
Energy Technology Data Exchange (ETDEWEB)
Cowee, Misa M [Los Alamos National Laboratory; Winske, Dan [Los Alamos National Laboratory; Gary, S Peter [Los Alamos National Laboratory
2009-01-01
Two-dimensional hybrid (kinetic ions, massless fluid electrons) simulations of the Kelvin Helmholtz Instability (KHI) for a magnetopause configuration with a magnetic shear across the boundary are carried out to examine how the transport of magnetosheath plasma into the magnetosphere is affected by the shear field. Low magnetic shear conditions where the magnetosheath magnetic field is within 30{sup o} of northward is included in the simulations because KHI is thought to be important for plasma transport only for northward or near-northward interplanetary magnetic field orientations. The simulations show that coherent vortices can grow for these near-northward angles, and that they are sometimes more coherent than for pure northward conditions because the turbulence which breaks-down these vortices is reduced when there are magnetic tension forces. With increasing magnetic shear angle, the growth rate is reduced, and the vortices do not grow to as large of size which reduces the plasma transport. By tracking the individual particle motions diffusion coefficients can be obtained for the system, where the diffusion is not classical in nature but instead has a time dependence resulting from both the increasingly large-scale vortex motion and the small-scale turbulence generated in the break-down of the instabilities. Results indicate that diffusion on the order of 10{sup 9} m{sup 2}/s could possibly be generated by KHI on the flanks of the magnetosphere.
Control-relevant modeling and simulation of a SOFC-GT hybrid system
Directory of Open Access Journals (Sweden)
Rambabu Kandepu
2006-07-01
Full Text Available In this paper, control-relevant models of the most important components in a SOFC-GT hybrid system are described. Dynamic simulations are performed on the overall hybrid system. The model is used to develop a simple control structure, but the simulations show that more elaborate control is needed.
Control-relevant modeling and simulation of a SOFC-GT hybrid system
Rambabu Kandepu; Lars Imsland; Christoph Stiller; Bjarne A. Foss; Vinay Kariwala
2006-01-01
In this paper, control-relevant models of the most important components in a SOFC-GT hybrid system are described. Dynamic simulations are performed on the overall hybrid system. The model is used to develop a simple control structure, but the simulations show that more elaborate control is needed.
Simulation of hybrid vehicle propulsion with an advanced battery model
Energy Technology Data Exchange (ETDEWEB)
Nallabolu, S.; Kostetzer, L.; Rudnyi, E. [CADFEM GmbH, Grafing (Germany); Geppert, M.; Quinger, D. [LION Smart GmbH, Frieding (Germany)
2011-07-01
In the recent years there has been observed an increasing concern about global warming and greenhouse gas emissions. In addition to the environmental issues the predicted scarcity of oil supplies and the dramatic increase in oil price puts new demands on vehicle design. As a result energy efficiency and reduced emission have become one of main selling point for automobiles. Hybrid electric vehicles (HEV) have therefore become an interesting technology for the governments and automotive industries. HEV are more complicated compared to conventional vehicles due to the fact that these vehicles contain more electrical components such as electric machines, power electronics, electronic continuously variable transmissions (CVT), and embedded powertrain controllers. Advanced energy storage devices and energy converters, such as Li-ion batteries, ultracapacitors, and fuel cells are also considered. A detailed vehicle model used for an energy flow analysis and vehicle performance simulation is necessary. Computer simulation is indispensible to facilitate the examination of the vast hybrid electric vehicle design space with the aim to predict the vehicle performance over driving profiles, estimate fuel consumption and the pollution emissions. There are various types of mathematical models and simulators available to perform system simulation of vehicle propulsion. One of the standard methods to model the complete vehicle powertrain is ''backward quasistatic modeling''. In this method vehicle subsystems are defined based on experiential models in the form of look-up tables and efficiency maps. The interaction between adjacent subsystems of the vehicle is defined through the amount of power flow. Modeling the vehicle subsystems like motor, engine, gearbox and battery is under this technique is based on block diagrams. The vehicle model is applied in two case studies to evaluate the vehicle performance and fuel consumption. In the first case study the affect
A wind turbine hybrid simulation framework considering aeroelastic effects
Song, Wei; Su, Weihua
2015-04-01
In performing an effective structural analysis for wind turbine, the simulation of turbine aerodynamic loads is of great importance. The interaction between the wake flow and the blades may impact turbine blades loading condition, energy yield and operational behavior. Direct experimental measurement of wind flow field and wind profiles around wind turbines is very helpful to support the wind turbine design. However, with the growth of the size of wind turbines for higher energy output, it is not convenient to obtain all the desired data in wind-tunnel and field tests. In this paper, firstly the modeling of dynamic responses of large-span wind turbine blades will consider nonlinear aeroelastic effects. A strain-based geometrically nonlinear beam formulation will be used for the basic structural dynamic modeling, which will be coupled with unsteady aerodynamic equations and rigid-body rotations of the rotor. Full wind turbines can be modeled by using the multi-connected beams. Then, a hybrid simulation experimental framework is proposed to potentially address this issue. The aerodynamic-dominant components, such as the turbine blades and rotor, are simulated as numerical components using the nonlinear aeroelastic model; while the turbine tower, where the collapse of failure may occur under high level of wind load, is simulated separately as the physical component. With the proposed framework, dynamic behavior of NREL's 5MW wind turbine blades will be studied and correlated with available numerical data. The current work will be the basis of the authors' further studies on flow control and hazard mitigation on wind turbine blades and towers.
International Nuclear Information System (INIS)
Abe, Hirotada; Kajitani, Hiroyuki; Itatani, Ryohei.
1977-07-01
A particle simulation model which treats the wave excitation and propagation in the nonuniform density by the external source is developed and applied for study of the lower hybrid heating in a fusion device. As the linear theory predicts, the cold lower hybrid wave is observed to increase its perpendicular wave number as it propagates to the higher density region and to damp away near the turning point. When the wave amplitude is large or the wave energy is about a half of the initial kinetic energy at a surface of plasma, the following features are observed for the increase of the ion and electron kinetic energies. Ion perpendicular energy distributions are observed to be approximated by the two Maxwell distributions or to have the components of the high energy tail, whose parallel velocities satisfy the resonance condition: νparallel = (ω-IOTAΩ sub(iota))/kappa parallel, where ω and kappa parallel the frequency and the parallel wave number of the external source, IOTA is an integer, and Ω sub(iota) is the ion cyclotron frequency. An strong increase of the parallel kinetic energy of the electron is observed near the plasma surface. These are mainly due to the trapped electrons and the collisional heating. (auth.)
Kinetic Monte Carlo simulation of intermixing during semiconductor heteroepitaxy
Rouhani, M. Djafari; Kassem, H.; Dalla Torre, J.; Landa, G.; Estève, D.
2002-03-01
We have used the kinetic Monte Carlo technique to investigate the intermixing mechanisms during the heteroepitaxial growth of semiconductors. We have shown that the temperature increases the intermixing between the substrate and deposited film, while an increasing growth rate inhibits this intermixing. We have also observed that intermixing is reduced when the energetics becomes unfavorable, i.e. with high lattice mismatches or hard-deposited materials.
Anaerobic digestion of buffalo dung: simulation of process kinetics
International Nuclear Information System (INIS)
Sahito, A.R.
2015-01-01
Assessment of kinetic of AD (Anaerobic Digestion) is a beneficial practice to forecast the performance of the process. It is helpful in the design of AD vessels, substrate feeding and digestate exit systems. The aim of this work was to assess the kinetics of anaerobically digested buffalo dung at different quantities of water added. It comprises the assessment of the specific methane production on the basis of VS (Volatile Solids) added in each reactor by using three first order models, i.e. the modified Gompertz model, the Cone model and the Exponential Curve Factor model. The analysis was tested by using the three statistical parameters, i.e. the coefficient of multiple determinations, the standard deviation of residuals and the Akaike's Information Criteria. The result reveals that the Exponential Curve Factor model was the best model that described the experimental data well. Moreover, there was not a direct or indirect relation between the kinetic coefficients of the AD process with the varying total or volatile solid content. (author)
Simulation study of two-ion hybrid resonance heating
International Nuclear Information System (INIS)
Riyopoulos, S.; Tajima, T.
1986-02-01
A one-dimensional low-noise, low-frequency electromagnetic particle simulation code that is appropriate for investigation of ion cyclotron resonance heating (ICRH) is developed. Retaining the hyperbolicity of the electromagnetic waves and exploiting nearly one-dimensional characteristics (perpendicular to the external magnetic field) of the ICRH, we use the guiding center electron approximation for the transverse electronic current calculation. We observe mode conversion of the incoming magnetosonic wave into the electrostatic ion-ion hybrid mode accompanied by strong ion-heating. The dependence of this heating on the different plasma parameters is examined through a series of simulations, focusing mainly on wave incidence from the high field side. Because K/sub parallel/ = 0 in our runs, the conventional Landau damping cannot explain the ion heating. Non-linear mechanisms for energy transfer are discussed. Our numerical results demonstrate the importance of the non-linear wave particle interaction for energy transfer are discussed. Our numerical results demonstrate the importance of the non-linear wave particle interaction for energy absorption during radio frequency heating in the ion cyclotron regime. 32 refs., 17 figs
Simulation of electric vehicles with hybrid power systems
Burke, A. F.; Cole, G. H.
Computer programs for the simulation of the operation of electric vehicles with hybrid power systems are described. These programs treat cases in which high energy density ultracapacitors or high power density pulse batteries are used to load level the main energy storage battery in the vehicle. A generalized control strategy for splitting the power between the main battery and the pulse power devices is implemented such that the user can specify the nominal battery power as a function of the state-of-charge of the ultracapacitor or pulse power battery. The programs display graphically on the screen, as they run, the power from both the main battery and the pulse power device and the state-of-charge of the pulse power device. After each run is completed, a summary is printed out from which the effect of load leveling the battery on vehicle range and energy consumption can be determined. Default input files are provided with the programs so various combinations of vehicles, driveline components, and batteries of special current interest to the EV community can be run with either type of pulse power device. Typical simulation results are shown including cases in which the pulse power devices are connected in parallel with the main battery without interface electronics.
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 Simulations of Kinetic Alfvén Waves to Study Spectral ...
Indian Academy of Sciences (India)
Numerical Simulations of Kinetic Alfvén Waves to Study Spectral. Index in Solar Wind Turbulence and Particle Heating. R. P. Sharma. ∗. & H. D. Singh. Center for Energy Studies, Indian Institute of Technology, Delhi 110 016, India. ∗ e-mail: rpsharma@ces.iitd.ernet.in. Abstract. We present numerical simulations of the ...
Theory and simulation of discrete kinetic beta induced Alfven eigenmode in tokamak plasmas
International Nuclear Information System (INIS)
Wang, X; Zonca, F; Chen, L
2010-01-01
It is shown, both analytically and by numerical simulations, that, in the presence of thermal ion kinetic effects, the beta induced Alfven eigenmode (BAE)-shear Alfven wave continuous spectrum can be discretized into radially trapped eigenstates known as kinetic BAE (KBAE). While thermal ion compressibility gives rise to finite BAE accumulation point frequency, the discretization occurs via the finite Larmor radius and finite orbit width effects. Simulations and analytical theories agree both qualitatively and quantitatively. Simulations also demonstrate that KBAE can be readily excited by the finite radial gradients of energetic particles.
Coupling Chemical Kinetics and Flashes in Reactive, Thermal and Compositional Reservoir Simulation
DEFF Research Database (Denmark)
Kristensen, Morten Rode; Gerritsen, Margot G.; Thomsen, Per Grove
2007-01-01
of convergence and error test failures by more than 50% compared to direct integration without the new algorithm. To facilitate the algorithmic development we construct a virtual kinetic cell model. We use implicit one-step ESDIRK (Explicit Singly Diagonal Implicit Runge-Kutta) methods for integration...... of the kinetics. The kinetic cell model serves both as a tool for the development and testing of tailored solvers as well as a testbed for studying the interactions between chemical kinetics and phase behavior. A comparison between a Kvalue correlation based approach and a more rigorous equation of state based......Phase changes are known to cause convergence problems for integration of stiff kinetics in thermal and compositional reservoir simulations. We propose an algorithm for detection and location of phase changes based on discrete event system theory. The algorithm provides a robust way for handling...
Hybrid Simulation Modeling to Estimate U.S. Energy Elasticities
Baylin-Stern, Adam C.
This paper demonstrates how an U.S. application of CIMS, a technologically explicit and behaviourally realistic energy-economy simulation model which includes macro-economic feedbacks, can be used to derive estimates of elasticity of substitution (ESUB) and autonomous energy efficiency index (AEEI) parameters. The ability of economies to reduce greenhouse gas emissions depends on the potential for households and industry to decrease overall energy usage, and move from higher to lower emissions fuels. Energy economists commonly refer to ESUB estimates to understand the degree of responsiveness of various sectors of an economy, and use estimates to inform computable general equilibrium models used to study climate policies. Using CIMS, I have generated a set of future, 'pseudo-data' based on a series of simulations in which I vary energy and capital input prices over a wide range. I then used this data set to estimate the parameters for transcendental logarithmic production functions using regression techniques. From the production function parameter estimates, I calculated an array of elasticity of substitution values between input pairs. Additionally, this paper demonstrates how CIMS can be used to calculate price-independent changes in energy-efficiency in the form of the AEEI, by comparing energy consumption between technologically frozen and 'business as usual' simulations. The paper concludes with some ideas for model and methodological improvement, and how these might figure into future work in the estimation of ESUBs from CIMS. Keywords: Elasticity of substitution; hybrid energy-economy model; translog; autonomous energy efficiency index; rebound effect; fuel switching.
Scramjet Combustor Simulations Using Reduced Chemical Kinetics for Practical Fuels
2003-12-01
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...the consequent large relative ratio of communication to computation, which increases as the number of processors increases. Table 6. CPU Times for 2-D...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
Comparison between kinetic and fluid simulations of slab ion temperature gradient driven turbulence
Energy Technology Data Exchange (ETDEWEB)
Sugama, H.; Watanabe, T.-H. [National Inst. for Fusion Science, Toki, Gifu (Japan); Horton, W. [University of Texas at Austin, Institute for Fusion Studies, Austin, Texas (United States)
2002-10-01
A detailed comparison between kinetic and fluid simulations of collisionless slab ion temperature gradient (ITG) driven turbulence is made. The nondissipative closure model (NCM) for linearly unstable modes, which is presented by Sugama, Watanabe, and Horton [Phys. Plasmas 8, 2617 (2001)], and the dissipative closure model by Hammett and Perkins (HP) [Phys. Rev. Lett. 64, 3019 (1990)] are used in separate fluid simulations. The validity of these closure models for quantitative prediction of the turbulent thermal transport is examined by comparing nonlinear results of the fluid simulations with those of the collisionless kinetic simulation of high accuracy. Simulation results show that, in the saturated turbulent state, the turbulent thermal diffusivity {chi} obtained from the HP model is significantly larger than the {chi} given by the NCM which is closer to {chi} measured in the kinetic simulation. Contrary to the dissipative form of the parallel heat flux closure relation assumed in the HP model, the NCM describes well the exact kinetic simulation, in which for some unstable wave numbers k, the imaginary part of the ratio of the parallel heat flux q{sub k} to the temperature fluctuation T{sub k} is a oscillatory function of time and sometimes takes positive values. The positive values of Im(q{sub k}/T{sub k}), imply the negative parallel heat diffusivity, correlate with the occasional inward heat flux occurring for the wave numbers k, and reduce the total {chi}. (author)
Comparison between kinetic and fluid simulations of slab ion temperature gradient driven turbulence
International Nuclear Information System (INIS)
Sugama, H.; Watanabe, T.-H.; Horton, W.
2002-10-01
A detailed comparison between kinetic and fluid simulations of collisionless slab ion temperature gradient (ITG) driven turbulence is made. The nondissipative closure model (NCM) for linearly unstable modes, which is presented by Sugama, Watanabe, and Horton [Phys. Plasmas 8, 2617 (2001)], and the dissipative closure model by Hammett and Perkins (HP) [Phys. Rev. Lett. 64, 3019 (1990)] are used in separate fluid simulations. The validity of these closure models for quantitative prediction of the turbulent thermal transport is examined by comparing nonlinear results of the fluid simulations with those of the collisionless kinetic simulation of high accuracy. Simulation results show that, in the saturated turbulent state, the turbulent thermal diffusivity χ obtained from the HP model is significantly larger than the χ given by the NCM which is closer to χ measured in the kinetic simulation. Contrary to the dissipative form of the parallel heat flux closure relation assumed in the HP model, the NCM describes well the exact kinetic simulation, in which for some unstable wave numbers k, the imaginary part of the ratio of the parallel heat flux q k to the temperature fluctuation T k is a oscillatory function of time and sometimes takes positive values. The positive values of Im(q k /T k ), imply the negative parallel heat diffusivity, correlate with the occasional inward heat flux occurring for the wave numbers k, and reduce the total χ. (author)
Numerical simulation of collision-free plasma using Vlasov hybrid simulation
International Nuclear Information System (INIS)
Nunn, D.
1990-01-01
A novel scheme for the numerical simulation of wave particle interactions in space plasmas has been developed. The method, termed VHS or Vlasov Hybrid Simulation, is applicable to hot collision free plasmas in which the unperturbed distribution functions is smooth and free of delta function singularities. The particle population is described as a continuous Vlasov fluid in phase space-granularity and collisional effects being ignored. In traditional PIC/CIC codes the charge/current due to each simulation particle is assigned to a fixed spatial grid. In the VHS method the simulation particles sample the Vlasov fluid and provide information about the value of distribution function (F(r,v) at random points in phase space. Values of F are interpolated from the simulation particles onto a fixed grid in velocity/position or phase space. With distribution function defined on a phase space grid the plasma charge/current field is quickly calculated. The simulation particles serve only to provide information, and thus the particle population may be dynamic. Particles no longer resonant with the wavefield may be discarded from the simulation, and new particles may be inserted into the Vlasov fluid where required
Translocation kinetics of 14C-photosynthate in hybrid rice grown at different potassium levels
International Nuclear Information System (INIS)
Jiang Dean; Shen Yuwei; Xie Xuemin; Rao Lihua; Lu Qing
1993-01-01
The kinetics of translocation of 14 C-assimilate in hybrid rice plant was studied with 14 CO 2 fed to functional leaf at the tillering and filling stages. The result indicated that the relationship between percentage (V) of photosynthate exporting out of the source leaf or that of assimilate into sink, expanding young leaf or filling panicle, respectively,and time(t)after introducing 14 CO 2 into the leaf was extremely coincided with the regression equation : v = V (t + k)/K m + (t + k). At the tillering stage, fully extended top leaf could export 66% ∼ 79% of its photosynthate assimilated at different potassium levels, and both export potential and rate of 14 C-photosynthate in the fed leaf decreased under the low potassium (1 ppm K supplied), but the rate obviously increased in the superfluous potassium (80 ppm K supplied) in spite of slightly low exporting capacity. Main sink, the expanding young leaf on the top of stem could obtain 28% ∼ 59% of 14 C-assimilate at various potassium levels. Both the importation potential and rate were lowered with low potassium application while hastened by super-supplied potassium at the same development stage. At the filling stage, source, flag leaf, was able to export 83% ∼ 97% of its photosynthate and low potassium (5 ppm) application not only delayed the time of 14 C-photosynthate exportation but also diminished the export rate, whereas the rate was accelerated by superfluous potassium. Low potassium resulted in decrease both in the capacity and in the rate of assimilate importing into grain, nevertheless, high potassium caused decrease of percentage assimilate importing into grain and the increase of improving rate. Therefore, it was strategically considered that neither deficient nor superfluous potassium application was beneficial for assimilate transportation
Particle-in-cell Simulations with Kinetic Electrons
International Nuclear Information System (INIS)
Lewandowski, J.L.V.
2004-01-01
A new scheme, based on an exact separation between adiabatic and nonadiabatic electron responses, for particle-in-cell (PIC) simulations of drift-type modes is presented. The (linear and nonlinear) elliptic equations for the scalar fields are solved using a multi-grid solver. The new scheme yields linear growth rates in excellent agreement with theory and it is shown to conserve energy well into the nonlinear regime. It is also demonstrated that simulations with few electrons are reliable and accurate, suggesting that large-scale, PIC simulations with electron dynamics in toroidal geometry (e.g., tokamaks and stellarators plasmas) are within reach of present-day massively parallel supercomputers
Kinetic Energy from Supernova Feedback in High-resolution Galaxy Simulations
Simpson, Christine M.; Bryan, Greg L.; Hummels, Cameron; Ostriker, Jeremiah P.
2015-08-01
We describe a new method for adding a prescribed amount of kinetic energy to simulated gas modeled on a cartesian grid by directly altering grid cells’ mass and velocity in a distributed fashion. The method is explored in the context of supernova (SN) feedback in high-resolution (˜10 pc) hydrodynamic simulations of galaxy formation. Resolution dependence is a primary consideration in our application of the method, and simulations of isolated explosions (performed at different resolutions) motivate a resolution-dependent scaling for the injected fraction of kinetic energy that we apply in cosmological simulations of a 109 M⊙ dwarf halo. We find that in high-density media (≳50 cm-3) with coarse resolution (≳4 pc per cell), results are sensitive to the initial kinetic energy fraction due to early and rapid cooling. In our galaxy simulations, the deposition of small amounts of SN energy in kinetic form (as little as 1%) has a dramatic impact on the evolution of the system, resulting in an order-of-magnitude suppression of stellar mass. The overall behavior of the galaxy in the two highest resolution simulations we perform appears to converge. We discuss the resulting distribution of stellar metallicities, an observable sensitive to galactic wind properties, and find that while the new method demonstrates increased agreement with observed systems, significant discrepancies remain, likely due to simplistic assumptions that neglect contributions from SNe Ia and stellar winds.
SIMULATION OF WIRELESS SENSOR NETWORK WITH HYBRID TOPOLOGY
Directory of Open Access Journals (Sweden)
J. Jaslin Deva Gifty
2016-03-01
Full Text Available The design of low rate Wireless Personal Area Network (WPAN by IEEE 802.15.4 standard has been developed to support lower data rates and low power consuming application. Zigbee Wireless Sensor Network (WSN works on the network and application layer in IEEE 802.15.4. Zigbee network can be configured in star, tree or mesh topology. The performance varies from topology to topology. The performance parameters such as network lifetime, energy consumption, throughput, delay in data delivery and sensor field coverage area varies depending on the network topology. In this paper, designing of hybrid topology by using two possible combinations such as star-tree and star-mesh is simulated to verify the communication reliability. This approach is to combine all the benefits of two network model. The parameters such as jitter, delay and throughput are measured for these scenarios. Further, MAC parameters impact such as beacon order (BO and super frame order (SO for low power consumption and high channel utilization, has been analysed for star, tree and mesh topology in beacon disable mode and beacon enable mode by varying CBR traffic loads.
Hybrid Methods for Muon Accelerator Simulations with Ionization Cooling
Energy Technology Data Exchange (ETDEWEB)
Kunz, Josiah [Anderson U.; Snopok, Pavel [Fermilab; Berz, Martin [Michigan State U.; Makino, Kyoko [Michigan State U.
2018-03-28
Muon ionization cooling involves passing particles through solid or liquid absorbers. Careful simulations are required to design muon cooling channels. New features have been developed for inclusion in the transfer map code COSY Infinity to follow the distribution of charged particles through matter. To study the passage of muons through material, the transfer map approach alone is not sufficient. The interplay of beam optics and atomic processes must be studied by a hybrid transfer map--Monte-Carlo approach in which transfer map methods describe the deterministic behavior of the particles, and Monte-Carlo methods are used to provide corrections accounting for the stochastic nature of scattering and straggling of particles. The advantage of the new approach is that the vast majority of the dynamics are represented by fast application of the high-order transfer map of an entire element and accumulated stochastic effects. The gains in speed are expected to simplify the optimization of cooling channels which is usually computationally demanding. Progress on the development of the required algorithms and their application to modeling muon ionization cooling channels is reported.
A hybrid computer simulation of reactor spatial dynamics
International Nuclear Information System (INIS)
Hinds, H.W.
1977-08-01
The partial differential equations describing the one-speed spatial dynamics of thermal neutron reactors were converted to a set of ordinary differential equations, using finite-difference approximations for the spatial derivatives. The variables were then normalized to a steady-state reference condition in a novel manner, to yield an equation set particularly suitable for implementation on a hybrid computer. One Applied Dynamics AD/FIVE analog-computer console is capable of solving, all in parallel, up to 30 simultaneous differential equations. This corresponds roughly to eight reactor nodes, each with two active delayed-neutron groups. To improve accuracy, an increase in the number of nodes is usually required. Using the Hsu-Howe multiplexing technique, an 8-node, one-dimensional module was switched back and forth between the left and right halves of the reactor, to simulate a 16-node model, also in one dimension. These two versions (8 or 16 nodes) of the model were tested on benchmark problems of the loss-of-coolant type, which were also solved using the digital code FORSIM, with two energy groups and 26 nodes. Good agreement was obtained between the two solution techniques. (author)
Advances in petascale kinetic plasma simulation with VPIC and Roadrunner
Energy Technology Data Exchange (ETDEWEB)
Bowers, Kevin J [Los Alamos National Laboratory; Albright, Brian J [Los Alamos National Laboratory; Yin, Lin [Los Alamos National Laboratory; Daughton, William S [Los Alamos National Laboratory; Roytershteyn, Vadim [Los Alamos National Laboratory; Kwan, Thomas J T [Los Alamos National Laboratory
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 and modeling reconnection in magnetic confinement fusion experiments.
Wind Solar Hybrid System Rectifier Stage Topology Simulation
Anup M. Gakare; Subhash Kamdi
2014-01-01
This paper presents power-control strategies of a grid-connected hybrid generation system with versatile power transfer. The hybrid system allows maximum utilization of freely available renewable sources like wind and photovoltaic energies. This paper presents a new system configuration of the multi input rectifier stage for a hybrid wind and photovoltaic energy system. This configuration allows the two sources to supply the load simultaneously depending on the availability of...
Directory of Open Access Journals (Sweden)
Bravo S.
2004-01-01
Full Text Available A hybrid neural network model for simulating the process of enzymatic reduction of fructose to sorbitol process catalyzed by glucose-fructose oxidoreductase in Zymomonas mobilis CP4 is presented. Data used to derive and validate the model was obtained from experiments carried out under different conditions of pH, temperature and concentrations of both substrates (glucose and fructose involved in the reaction. Sonicated and lyophilized cells were used as source of the enzyme. The optimal pH for sorbitol synthesis at 30º C is 6.5. For a value of pH of 6, the optimal temperature is 35º C. The neural network in the model computes the value of the kinetic relationship. The hybrid neural network model is able to simulate changes in the substrates and product concentrations during sorbitol synthesis under pH and temperature conditions ranging between 5 and 7.5 and 25 and 40º C, respectively. Under these conditions the rate of sorbitol synthesis shows important differences. Values computed using the hybrid neural network model have an average error of 1.7·10-3 mole.
Ganesh, Karthik
Owing to the perceived decline of the fossil fuel reserves in the world and environmental issues like pollution, conventional fuels may be replaced by cleaner alternative fuels. The potential of hydrogen as a fuel in vehicular applications is being explored. Hydrogen as an energy carrier potentially finds applications in internal combustion engines and fuel cells because it is considered a clean fuel and has high specific energy. However, at 6 to 8 per kilogram, not only is hydrogen produced from conventional methods like steam reforming expensive, but also there are storage and handling issues, safety concerns and lack of hydrogen refilling stations across the country. The purpose of this research is to suggest a cheap and viable system that generates hydrogen on demand through a chemical reaction between an aluminum-water slurry and an aqueous sodium hydroxide solution to power a 2 kW fuel cell on a fuel cell hybrid motorcycle. This reaction is essentially an aluminum-water reaction where sodium hydroxide acts as a reaction promoter or catalyst. The Horizon 2000 fuel cell used for this purpose has a maximum hydrogen intake rate of 28 lpm. The study focuses on studying the exothermic reaction between the reactants and proposes a rate law that best describes the rate of generation of hydrogen in connection to the surface area of aluminum available for the certain reaction and the concentration of the sodium hydroxide solution. Further, the proposed rate law is used in the simulation model of the chemical reactor onboard the hybrid motorcycle to determine the hydrogen flow rate to the fuel cell with time. Based on the simulated rate of production of hydrogen from the chemical system, its feasibility of use on different drive cycles is analyzed. The rate of production of hydrogen with a higher concentration of sodium hydroxide and smaller aluminum powder size was found to enable the installation of the chemical reactor on urban cycles with frequent stops and starts
Dum, C. T.
1990-01-01
Particle simulation experiments were used to analyze the electron beam-plasma instability. It is shown that there is a transition from the reactive state of the electron beam-plasma instability to the kinetic instability of Langmuir waves. Quantitative tests, which include an evaluation of the dispersion relation for the evolving non-Maxwellian beam distribution, show that a quasi-linear theory describes the onset of this transition and applies again fully to the kinetic stage. This stage is practically identical to the late stage seen in simulations of plasma waves in the electron foreshock described by Dum (1990).
DEFF Research Database (Denmark)
Skjøth-Rasmussen, Martin Skov; Glarborg, Peter; Jensen, Anker
2003-01-01
mechanism. It involves post-processing of data extracted from computational fluid dynamics simulations. Application of this approach successfully describes combustion chemistry in a standard swirl burner, the so-called Harwell furnace. Nevertheless, it needs validation against more complex combustion models......It is desired to make detailed chemical kinetic mechanisms applicable to the complex geometries of practical combustion devices simulated with computational fluid dynamics tools. This work presents a novel general approach to combining computational fluid dynamics and a detailed chemical kinetic...
Dynamic Modeling and Simulation of a Switched Reluctance Motor in a Series Hybrid Electric Vehicle
Siavash Sadeghi; Mojtaba Mirsalim; Arash Hassanpour Isfahani
2010-01-01
Dynamic behavior analysis of electric motors is required in order to accuratelyevaluate the performance, energy consumption and pollution level of hybrid electricvehicles. Simulation tools for hybrid electric vehicles are divided into steady state anddynamic models. Tools with steady-state models are useful for system-level analysiswhereas tools that utilize dynamic models give in-depth information about the behavior ofsublevel components. For the accurate prediction of hybrid electric vehicl...
Ciottoli, Pietro P.
2017-08-14
A set of simplified chemical kinetics mechanisms for hybrid rocket applications using gaseous oxygen (GOX) and hydroxyl-terminated polybutadiene (HTPB) is proposed. The starting point is a 561-species, 2538-reactions, detailed chemical kinetics mechanism for hydrocarbon combustion. This mechanism is used for predictions of the oxidation of butadiene, the primary HTPB pyrolysis product. A Computational Singular Perturbation (CSP) based simplification strategy for non-premixed combustion is proposed. The simplification algorithm is fed with the steady-solutions of classical flamelet equations, these being representative of the non-premixed nature of the combustion processes characterizing a hybrid rocket combustion chamber. The adopted flamelet steady-state solutions are obtained employing pure butadiene and gaseous oxygen as fuel and oxidizer boundary conditions, respectively, for a range of imposed values of strain rate and background pressure. Three simplified chemical mechanisms, each comprising less than 20 species, are obtained for three different pressure values, 3, 17, and 36 bar, selected in accordance with an experimental test campaign of lab-scale hybrid rocket static firings. Finally, a comprehensive strategy is shown to provide simplified mechanisms capable of reproducing the main flame features in the whole pressure range considered.
Dynamic Modeling and Simulation on a Hybrid Power System for Electric Vehicle Applications
Directory of Open Access Journals (Sweden)
Hong-Wen He
2010-11-01
Full Text Available Hybrid power systems, formed by combining high-energy-density batteries and high-power-density ultracapacitors in appropriate ways, provide high-performance and high-efficiency power systems for electric vehicle applications. This paper first establishes dynamic models for the ultracapacitor, the battery and a passive hybrid power system, and then based on the dynamic models a comparative simulation between a battery only power system and the proposed hybrid power system was done under the UDDS (Urban Dynamometer Driving Schedule. The simulation results showed that the hybrid power system could greatly optimize and improve the efficiency of the batteries and their dynamic current was also decreased due to the participation of the ultracapacitors, which would have a good influence on batteries’ cycle life. Finally, the parameter matching for the passive hybrid power system was studied by simulation and comparisons.
Mucha, Waldemar; Kuś, Wacław
2018-01-01
The paper presents a practical implementation of hybrid simulation using Real Time Finite Element Method (RTFEM). Hybrid simulation is a technique for investigating dynamic material and structural properties of mechanical systems by performing numerical analysis and experiment at the same time. It applies to mechanical systems with elements too difficult or impossible to model numerically. These elements are tested experimentally, while the rest of the system is simulated numerically. Data between the experiment and numerical simulation are exchanged in real time. Authors use Finite Element Method to perform the numerical simulation. The following paper presents the general algorithm for hybrid simulation using RTFEM and possible improvements of the algorithm for computation time reduction developed by the authors. The paper focuses on practical implementation of presented methods, which involves testing of a mountain bicycle frame, where the shock absorber is tested experimentally while the rest of the frame is simulated numerically.
Computer simulations of disordering kinetics in irradiated intermetallic compounds
International Nuclear Information System (INIS)
Spaczer, M.; Caro, A.; Victoria, M.; Diaz de la Rubia, T.
1994-01-01
Molecular-dynamics computer simulations of collision cascades in intermetallic Cu 3 Au, Ni 3 Al, and NiAl have been performed to study the nature of the disordering processes in the collision cascade. The choice of these systems was suggested by the quite accurate description of the thermodynamic properties obtained using embedded-atom-type potentials. Since melting occurs in the core of the cascades, interesting effects appear as a result of the superposition of the loss (and subsequent recovery) of the crystalline order and the evolution of the chemical order, both processes being developed on different time scales. In our previous simulations on Ni 3 Al and Cu 3 Au [T. Diaz de la Rubia, A. Caro, and M. Spaczer, Phys. Rev. B 47, 11 483 (1993)] we found a significant difference between the time evolution of the chemical short-range order (SRO) and the crystalline order in the cascade core for both alloys, namely the complete loss of the crystalline structure but only partial chemical disordering. Recent computer simulations in NiAl show the same phenomena. To understand these features we study the liquid phase of these three alloys and present simulation results concerning the dynamical melting of small samples, examining the atomic mobility, the relaxation time, and the saturation value of the chemical short-range order. An analytic model for the time evolution of the SRO is given
Numerical Simulation of Transitional, Hypersonic Flows using a Hybrid Particle-Continuum Method
Verhoff, Ashley Marie
Analysis of hypersonic flows requires consideration of multiscale phenomena due to the range of flight regimes encountered, from rarefied conditions in the upper atmosphere to fully continuum flow at low altitudes. At transitional Knudsen numbers there are likely to be localized regions of strong thermodynamic nonequilibrium effects that invalidate the continuum assumptions of the Navier-Stokes equations. Accurate simulation of these regions, which include shock waves, boundary and shear layers, and low-density wakes, requires a kinetic theory-based approach where no prior assumptions are made regarding the molecular distribution function. Because of the nature of these types of flows, there is much to be gained in terms of both numerical efficiency and physical accuracy by developing hybrid particle-continuum simulation approaches. The focus of the present research effort is the continued development of the Modular Particle-Continuum (MPC) method, where the Navier-Stokes equations are solved numerically using computational fluid dynamics (CFD) techniques in regions of the flow field where continuum assumptions are valid, and the direct simulation Monte Carlo (DSMC) method is used where strong thermodynamic nonequilibrium effects are present. Numerical solutions of transitional, hypersonic flows are thus obtained with increased physical accuracy relative to CFD alone, and improved numerical efficiency is achieved in comparison to DSMC alone because this more computationally expensive method is restricted to those regions of the flow field where it is necessary to maintain physical accuracy. In this dissertation, a comprehensive assessment of the physical accuracy of the MPC method is performed, leading to the implementation of a non-vacuum supersonic outflow boundary condition in particle domains, and more consistent initialization of DSMC simulator particles along hybrid interfaces. The relative errors between MPC and full DSMC results are greatly reduced as a
Numerical simulation and validation of SI-CAI hybrid combustion in a CAI/HCCI gasoline engine
Wang, Xinyan; Xie, Hui; Xie, Liyan; Zhang, Lianfang; Li, Le; Chen, Tao; Zhao, Hua
2013-02-01
SI-CAI hybrid combustion, also known as spark-assisted compression ignition (SACI), is a promising concept to extend the operating range of CAI (Controlled Auto-Ignition) and achieve the smooth transition between spark ignition (SI) and CAI in the gasoline engine. In this study, a SI-CAI hybrid combustion model (HCM) has been constructed on the basis of the 3-Zones Extended Coherent Flame Model (ECFM3Z). An ignition model is included to initiate the ECFM3Z calculation and induce the flame propagation. In order to precisely depict the subsequent auto-ignition process of the unburned fuel and air mixture independently after the initiation of flame propagation, the tabulated chemistry concept is adopted to describe the auto-ignition chemistry. The methodology for extracting tabulated parameters from the chemical kinetics calculations is developed so that both cool flame reactions and main auto-ignition combustion can be well captured under a wider range of thermodynamic conditions. The SI-CAI hybrid combustion model (HCM) is then applied in the three-dimensional computational fluid dynamics (3-D CFD) engine simulation. The simulation results are compared with the experimental data obtained from a single cylinder VVA engine. The detailed analysis of the simulations demonstrates that the SI-CAI hybrid combustion process is characterised with the early flame propagation and subsequent multi-site auto-ignition around the main flame front, which is consistent with the optical results reported by other researchers. Besides, the systematic study of the in-cylinder condition reveals the influence mechanism of the early flame propagation on the subsequent auto-ignition.
Numerical Simulations of Flow and Fuel Regression Rate Coupling in Hybrid Rocket Motors
Directory of Open Access Journals (Sweden)
Marius STOIA-DJESKA
2017-03-01
Full Text Available The hybrid propulsion offers some remarkable advantages like high safety and high specific impulse and thus it is considered a promising technology for the next generation launchers and space systems. The purpose of this work is to validate a design tool for hybrid rocket motors (HRM through numerical simulations.
Energy Technology Data Exchange (ETDEWEB)
Balaven-Clermidy, S.
2001-12-01
Oil reservoir simulations study multiphase flows in porous media. These flows are described and evaluated through numerical schemes on a discretization of the reservoir domain. In this thesis, we were interested in this spatial discretization and a new kind of hybrid mesh has been proposed where the radial nature of flows in the vicinity of wells is directly taken into account in the geometry. Our modular approach described wells and their drainage area through radial circular meshes. These well meshes are inserted in a structured reservoir mesh (a Corner Point Geometry mesh) made up with hexahedral cells. Finally, in order to generate a global conforming mesh, proper connections are realized between the different kinds of meshes through unstructured transition ones. To compute these transition meshes that we want acceptable in terms of finite volume methods, an automatic method based on power diagrams has been developed. Our approach can deal with a homogeneous anisotropic medium and allows the user to insert vertical or horizontal wells as well as secondary faults in the reservoir mesh. Our work has been implemented, tested and validated in 2D and 2D1/2. It can also be extended in 3D when the geometrical constraints are simplicial ones: points, segments and triangles. (author)
Growth Kinetics of the Homogeneously Nucleated Water Droplets: Simulation Results
International Nuclear Information System (INIS)
Mokshin, Anatolii V; Galimzyanov, Bulat N
2012-01-01
The growth of homogeneously nucleated droplets in water vapor at the fixed temperatures T = 273, 283, 293, 303, 313, 323, 333, 343, 353, 363 and 373 K (the pressure p = 1 atm.) is investigated on the basis of the coarse-grained molecular dynamics simulation data with the mW-model. The treatment of simulation results is performed by means of the statistical method within the mean-first-passage-time approach, where the reaction coordinate is associated with the largest droplet size. It is found that the water droplet growth is characterized by the next features: (i) the rescaled growth law is unified at all the considered temperatures and (ii) the droplet growth evolves with acceleration and follows the power law.
Co-Simulation of Hybrid Systems with SpaceEx and Uppaal
DEFF Research Database (Denmark)
Bogomolov, Sergiy; Greitschus, Marius; Jensen, Peter Gjøl
2015-01-01
The Functional Mock-up Interface (FMI) is an industry standard which enables co-simulation of complex heterogeneous systems using multiple simulation engines. In this paper, we show how to use FMI in order to co-simulate hybrid systems modeled in the model checkers SPACEEX and UPPAAL. We show how...
A Simulational approach to teaching statistical mechanics and kinetic theory
International Nuclear Information System (INIS)
Karabulut, H.
2005-01-01
A computer simulation demonstrating how Maxwell-Boltzmann distribution is reached in gases from a nonequilibrium distribution is presented. The algorithm can be generalized to the cases of gas particles (atoms or molecules) with internal degrees of freedom such as electronic excitations and vibrational-rotational energy levels. Another generalization of the algorithm is the case of mixture of two different gases. By choosing the collision cross sections properly one can create quasi equilibrium distributions. For example by choosing same atom cross sections large and different atom cross sections very small one can create mixture of two gases with different temperatures where two gases slowly interact and come to equilibrium in a long time. Similarly, for the case one kind of atom with internal degrees of freedom one can create situations that internal degrees of freedom come to the equilibrium much later than translational degrees of freedom. In all these cases the equilibrium distribution that the algorithm gives is the same as expected from the statistical mechanics. The algorithm can also be extended to cover the case of chemical equilibrium where species A and B react to form AB molecules. The laws of chemical equilibrium can be observed from this simulation. The chemical equilibrium simulation can also help to teach the elusive concept of chemical potential
Directory of Open Access Journals (Sweden)
Antonio Tripodi
2017-05-01
Full Text Available Process simulation represents an important tool for plant design and optimization, either applied to well established or to newly developed processes. Suitable thermodynamic packages should be selected in order to properly describe the behavior of reactors and unit operations and to precisely define phase equilibria. Moreover, a detailed and representative kinetic scheme should be available to predict correctly the dependence of the process on its main variables. This review points out some models and methods for kinetic analysis specifically applied to the simulation of catalytic processes, as a basis for process design and optimization. Attention is paid also to microkinetic modelling and to the methods based on first principles, to elucidate mechanisms and independently calculate thermodynamic and kinetic parameters. Different case studies support the discussion. At first, we have selected two basic examples from the industrial chemistry practice, e.g., ammonia and methanol synthesis, which may be described through a relatively simple reaction pathway and the relative available kinetic scheme. Then, a more complex reaction network is deeply discussed to define the conversion of bioethanol into syngas/hydrogen or into building blocks, such as ethylene. In this case, lumped kinetic schemes completely fail the description of process behavior. Thus, in this case, more detailed—e.g., microkinetic—schemes should be available to implement into the simulator. However, the correct definition of all the kinetic data when complex microkinetic mechanisms are used, often leads to unreliable, highly correlated parameters. In such cases, greater effort to independently estimate some relevant kinetic/thermodynamic data through Density Functional Theory (DFT/ab initio methods may be helpful to improve process description.
Sarathy, Mani
2018-04-03
Toluene primary reference fuel (TPRF) (mixture of toluene, iso-octane and heptane) is a suitable surrogate to represent a wide spectrum of real fuels with varying octane sensitivity. Investigating different surrogates in engine simulations is a prerequisite to identify the best matching mixture. However, running 3D engine simulations using detailed models is currently impossible and reduction of detailed models is essential. This work presents an AramcoMech reduced kinetic model developed at King Abdullah University of Science and Technology (KAUST) for simulating complex TPRF surrogate blends. A semi-decoupling approach was used together with species and reaction lumping to obtain a reduced kinetic model. The model was widely validated against experimental data including shock tube ignition delay times and premixed laminar flame speeds. Finally, the model was utilized to simulate the combustion of a low reactivity gasoline fuel under partially premixed combustion conditions.
Sarathy, Mani; Atef, Nour; Alfazazi, Adamu; Badra, Jihad; Zhang, Yu; Tzanetakis, Tom; Pei, Yuanjiang
2018-01-01
Toluene primary reference fuel (TPRF) (mixture of toluene, iso-octane and heptane) is a suitable surrogate to represent a wide spectrum of real fuels with varying octane sensitivity. Investigating different surrogates in engine simulations is a prerequisite to identify the best matching mixture. However, running 3D engine simulations using detailed models is currently impossible and reduction of detailed models is essential. This work presents an AramcoMech reduced kinetic model developed at King Abdullah University of Science and Technology (KAUST) for simulating complex TPRF surrogate blends. A semi-decoupling approach was used together with species and reaction lumping to obtain a reduced kinetic model. The model was widely validated against experimental data including shock tube ignition delay times and premixed laminar flame speeds. Finally, the model was utilized to simulate the combustion of a low reactivity gasoline fuel under partially premixed combustion conditions.
Full wave simulations of lower hybrid wave propagation in tokamaks
International Nuclear Information System (INIS)
Wright, J. C.; Bonoli, P. T.; Phillips, C. K.; Valeo, E.; Harvey, R. W.
2009-01-01
Lower hybrid (LH) waves have the attractive property of damping strongly via electron Landau resonance on relatively fast tail electrons at (2.5-3)xv te , where v te ≡ (2T e /m e ) 1/2 is the electron thermal speed. Consequently these waves are well-suited to driving current in the plasma periphery where the electron temperature is lower, making LH current drive (LHCD) a promising technique for off-axis (r/a≥0.60) current profile control in reactor grade plasmas. Established techniques for computing wave propagation and absorption use WKB expansions with non-Maxwellian self-consistent distributions.In typical plasma conditions with electron densities of several 10 19 m -3 and toroidal magnetic fields strengths of 4 Telsa, the perpendicular wavelength is of the order of 1 mm and the parallel wavelength is of the order of 1 cm. Even in a relatively small device such as Alcator C-Mod with a minor radius of 22 cm, the number of wavelengths that must be resolved requires large amounts of computational resources for the full wave treatment. These requirements are met with a massively parallel version of the TORIC full wave code that has been adapted specifically for the simulation of LH waves [J. C. Wright, et al., Commun. Comput. Phys., 4, 545 (2008), J. C. Wright, et al., Phys. Plasmas 16 July (2009)]. This model accurately represents the effects of focusing and diffraction that occur in LH propagation. It is also coupled with a Fokker-Planck solver, CQL3D, to provide self-consistent distribution functions for the plasma dielectric as well as a synthetic hard X-ray (HXR) diagnostic for direct comparisons with experimental measurements of LH waves.The wave solutions from the TORIC-LH zero FLR model will be compared to the results from ray tracing from the GENRAY/CQL3D code via the synthetic HXR diagnostic and power deposition.
shirin Madadi; ali akbar Yousefi; elham Keshmirizadeh
2012-01-01
Kinetics of radical polymerizations of waterborne alkyd/acrylic hybrid resin via batch mini-emulsion technique was studied using redox initiators (TBHP/Fe2+/EDTA/AsAc and TBHP/Fe2+/EDTA/SFS) at relatively low temperatures and thermal initiators (BPO, KPS and AIBN) at higher temperatures to seek the most suitable initiator system. At the end of all reactions the unreacted monomer content was reduced using post-polymerization technique; consequently, leading to increased monomer conversion an...
International Nuclear Information System (INIS)
Marchetti, Luca; Priami, Corrado; Thanh, Vo Hong
2016-01-01
This paper introduces HRSSA (Hybrid Rejection-based Stochastic Simulation Algorithm), a new efficient hybrid stochastic simulation algorithm for spatially homogeneous biochemical reaction networks. HRSSA is built on top of RSSA, an exact stochastic simulation algorithm which relies on propensity bounds to select next reaction firings and to reduce the average number of reaction propensity updates needed during the simulation. HRSSA exploits the computational advantage of propensity bounds to manage time-varying transition propensities and to apply dynamic partitioning of reactions, which constitute the two most significant bottlenecks of hybrid simulation. A comprehensive set of simulation benchmarks is provided for evaluating performance and accuracy of HRSSA against other state of the art algorithms.
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Marchetti, Luca, E-mail: marchetti@cosbi.eu [The Microsoft Research – University of Trento Centre for Computational and Systems Biology (COSBI), Piazza Manifattura, 1, 38068 Rovereto (Italy); Priami, Corrado, E-mail: priami@cosbi.eu [The Microsoft Research – University of Trento Centre for Computational and Systems Biology (COSBI), Piazza Manifattura, 1, 38068 Rovereto (Italy); University of Trento, Department of Mathematics (Italy); Thanh, Vo Hong, E-mail: vo@cosbi.eu [The Microsoft Research – University of Trento Centre for Computational and Systems Biology (COSBI), Piazza Manifattura, 1, 38068 Rovereto (Italy)
2016-07-15
This paper introduces HRSSA (Hybrid Rejection-based Stochastic Simulation Algorithm), a new efficient hybrid stochastic simulation algorithm for spatially homogeneous biochemical reaction networks. HRSSA is built on top of RSSA, an exact stochastic simulation algorithm which relies on propensity bounds to select next reaction firings and to reduce the average number of reaction propensity updates needed during the simulation. HRSSA exploits the computational advantage of propensity bounds to manage time-varying transition propensities and to apply dynamic partitioning of reactions, which constitute the two most significant bottlenecks of hybrid simulation. A comprehensive set of simulation benchmarks is provided for evaluating performance and accuracy of HRSSA against other state of the art algorithms.
Multi-Physics Simulation of TREAT Kinetics using MAMMOTH
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DeHart, Mark; Gleicher, Frederick; Ortensi, Javier; Alberti, Anthony; Palmer, Todd
2015-11-01
With the advent of next generation reactor systems and new fuel designs, the U.S. Department of Energy (DOE) has identified the need for the resumption of transient testing of nuclear fuels. DOE has decided that the Transient Reactor Test Facility (TREAT) at Idaho National Laboratory (INL) is best suited for future testing. TREAT is a thermal neutron spectrum nuclear test facility that is designed to test nuclear fuels in transient scenarios. These specific fuels transient tests range from simple temperature transients to full fuel melt accidents. The current TREAT core is driven by highly enriched uranium (HEU) dispersed in a graphite matrix (1:10000 U-235/C atom ratio). At the center of the core, fuel is removed allowing for the insertion of an experimental test vehicle. TREAT’s design provides experimental flexibility and inherent safety during neutron pulsing. This safety stems from the graphite in the driver fuel having a strong negative temperature coefficient of reactivity resulting from a thermal Maxwellian shift with increased leakage, as well as graphite acting as a temperature sink. Air cooling is available, but is generally used post-transient for heat removal. DOE and INL have expressed a desire to develop a simulation capability that will accurately model the experiments before they are irradiated at the facility, with an emphasis on effective and safe operation while minimizing experimental time and cost. At INL, the Multi-physics Object Oriented Simulation Environment (MOOSE) has been selected as the model development framework for this work. This paper describes the results of preliminary simulations of a TREAT fuel element under transient conditions using the MOOSE-based MAMMOTH reactor physics tool.
Kinetics of promethium-147 in a simulated pond
International Nuclear Information System (INIS)
Shang Zhaorong
1995-03-01
The dynamic behaviour of 147 Pm in a simulated aquatic ecosystem which consists of water, soil and aquatic lives. The results are as follows: The accumulation of 147 Pm in the ecosystem can be expressed by an exponential function; the aquatic plants have the highest capacity of concentration of 147 Pm, they can be used as bio-monitors and cleaning agents of contamination of 147 Pm in water; the absorption of 147 Pm by cardio is few, and the most of it accumulates in bone; 147 Pm in soil has little penetrability, and about 80% of it accumulates within 1 cm of top soil. (10 refs., 1 fig., 5 tabs.)
A Hands-On Classroom Simulation to Demonstrate Concepts in Enzyme Kinetics
Junker, Matthew
2010-01-01
A classroom exercise is described to introduce enzyme kinetics in an undergraduate biochemistry or chemistry course. The exercise is a simulation in which a student acts as an enzyme that "catalyzes" the unscrewing of a nut from a bolt. With other students assisting, the student enzyme carries out reactions with bolt-nut substrates under different…
Nonlinear simulation of tearing mode and m=1 kink mode based on kinetic RMHD model
International Nuclear Information System (INIS)
Yagi, M.; Yoshida, S.; Itoh, S.-I.; Naitou, H.; Nagahara, H.; Leboeuf, J.-N.; Itoh, K.; Matsumoto, T.; Tokuda, S.; Azumi, M.
2005-01-01
In this paper, we investigate dynamics of sawtooth oscillation and neoclassical tearing modes based on kinetic RMHD model, putting an emphasis on interaction with microscopic and transport processes. The simulation results show that the assumption in the conventional theory of neoclassical tearing mode is rather rude. (author)
International Nuclear Information System (INIS)
Chen, Yang
2012-01-01
At Colorado University-Boulder the primary task is to extend our gyrokinetic Particle-in-Cell simulation of tokamak micro-turbulence and transport to the area of energetic particle physics. We have implemented a gyrokinetic ion/massless fluid electron hybrid model in the global δf-PIC code GEM, and benchmarked the code with analytic results on the thermal ion radiative damping rate of Toroidal Alfven Eigenmodes (TAE) and with mode frequency and spatial structure from eigenmode analysis. We also performed nonlinear simulations of both a single-n mode (n is the toroidal mode number) and multiple-n modes, and in the case of single-n, benchmarked the code on the saturation amplitude vs. particle collision rate with analytical theory. Most simulations use the f method for both ions species, but we have explored the full-f method for energetic particles in cases where the burst amplitude of the excited instabilities is large as to cause significant re-distribution or loss of the energetic particles. We used the hybrid model to study the stability of high-n TAEs in ITER. Our simulations show that the most unstable modes in ITER lie in the rage of 10 α (0) = 0.7% for the fully shaped ITER equilibrium. We also carried nonlinear simulations of the most unstable n = 15 mode and found that the saturation amplitude for the nominal ITER discharge is too low to cause large redistribution or loss of alpha particles. To include kinetic electron effects in the hybrid model we have studied a kinetic electron closure scheme for the fluid electron model. The most important element of the closure scheme is a complete Ohm's law for the parallel electric field E || , derived by combining the quasi-neutrality condition, the Ampere's equation and the v || moment of the gyrokinetic equations. A discretization method for the closure scheme is studied in detail for a three-dimensional shear-less slab plasma. It is found that for long-wavelength shear Alfven waves the kinetic closure scheme
A dynamic simulation tool for the battery-hybrid hydrogen fuel cell vehicle
Energy Technology Data Exchange (ETDEWEB)
Moore, R.M. [Hawaii Natural Energy Institute, University of Hawaii, Manoa (United States); Ramaswamy, S.; Cunningham, J.M. [California Univ., Berkeley, CA (United States); Hauer, K.H. [xcellvision, Major-Hirst-Strasse 11, 38422 Wolfsburg (Germany)
2006-10-15
This paper describes a dynamic fuel cell vehicle simulation tool for the battery-hybrid direct-hydrogen fuel cell vehicle. The emphasis is on simulation of the hybridized hydrogen fuel cell system within an existing fuel cell vehicle simulation tool. The discussion is focused on the simulation of the sub-systems that are unique to the hybridized direct-hydrogen vehicle, and builds on a previous paper that described a simulation tool for the load-following direct-hydrogen vehicle. The configuration of the general fuel cell vehicle simulation tool has been previously presented in detail, and is only briefly reviewed in the introduction to this paper. Strictly speaking, the results provided in this paper only serve as an example that is valid for the specific fuel cell vehicle design configuration analyzed. Different design choices may lead to different results, depending strongly on the parameters used and choices taken during the detailed design process required for this highly non-linear and n-dimensional system. The primary purpose of this paper is not to provide a dynamic simulation tool that is the ''final word'' for the ''optimal'' hybrid fuel cell vehicle design. The primary purpose is to provide an explanation of a simulation method for analyzing the energetic aspects of a hybrid fuel cell vehicle. (Abstract Copyright [2006], Wiley Periodicals, Inc.)
A study on optimization of hybrid drive train using Advanced Vehicle Simulator (ADVISOR)
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Same, Adam; Stipe, Alex; Grossman, David; Park, Jae Wan [Department of Mechanical and Aeronautical Engineering, University of California, Davis, One Shields Ave, Davis, CA 95616 (United States)
2010-10-01
This study investigates the advantages and disadvantages of three hybrid drive train configurations: series, parallel, and ''through-the-ground'' parallel. Power flow simulations are conducted with the MATLAB/Simulink-based software ADVISOR. These simulations are then applied in an application for the UC Davis SAE Formula Hybrid vehicle. ADVISOR performs simulation calculations for vehicle position using a combined backward/forward method. These simulations are used to study how efficiency and agility are affected by the motor, fuel converter, and hybrid configuration. Three different vehicle models are developed to optimize the drive train of a vehicle for three stages of the SAE Formula Hybrid competition: autocross, endurance, and acceleration. Input cycles are created based on rough estimates of track geometry. The output from these ADVISOR simulations is a series of plots of velocity profile and energy storage State of Charge that provide a good estimate of how the Formula Hybrid vehicle will perform on the given course. The most noticeable discrepancy between the input cycle and the actual velocity profile of the vehicle occurs during deceleration. A weighted ranking system is developed to organize the simulation results and to determine the best drive train configuration for the Formula Hybrid vehicle. Results show that the through-the-ground parallel configuration with front-mounted motors achieves an optimal balance of efficiency, simplicity, and cost. ADVISOR is proven to be a useful tool for vehicle power train design for the SAE Formula Hybrid competition. This vehicle model based on ADVISOR simulation is applicable to various studies concerning performance and efficiency of hybrid drive trains. (author)
Energy Technology Data Exchange (ETDEWEB)
Body, William; Brockbank, Chris [Torotrak (Development) Ltd. (United Kingdom)
2009-07-01
Flywheel based mechanical hybrid technology is being developed for both motorsport and mainstream automotive applications. One particular road car application project, part funded by the UK Government Technology Strategy Board, is being led by Jaguar Land Rover, managed by Prodrive and using advanced technology from Flybrid Systems, Ford, Ricardo. Torotrak and Xtrac. During the two year programme, the group will develop the new technology and build a demonstrator vehicle equipped with the system. The mechanical system recovers kinetic energy from the vehicle during braking to a high speed rotating flywheel via a variable drive system. When compared to an electric motor / battery arrangement, the mechanical hybrid system offers benefits in cost, weight, package, efficiency and ultimately vehicle fuel consumption. As part of the development and optimisation process in order to specify the road car system, all aspects of the mechanical hybrid system are under investigation by the group. Alongside the required quantity of energy storage and the rates of energy recovery and reapplication, a number of different physical architectures for the system are being analysed. The Torotrak full-toroidal traction drive has been assigned as the variable drive element of the mechanical hybrid system. Multiple configuration options are available including direct drive, epicyclic shunted, range extended CVT and epicyclic shunted IVT arrangements. In addition, the flywheel and variable drive system can be connected to the powertrain in a variety of different locations, from the engine through the powertrain to the wheels. This paper describes the simulation of the mechanical hybrid system with particular focus on the impact on the fuel consumption benefit, over multiple drive cycles, of the variable drive configuration, the location of the variable drive and flywheel system and the control strategy options. (orig.)
Determination of the crystal-melt interface kinetic coefficient from molecular dynamics simulations
International Nuclear Information System (INIS)
Monk, J; Mendelev, M I; Yang, Y; Asta, M; Hoyt, J J; Sun, D Y
2010-01-01
The generation and dissipation of latent heat at the moving solid–liquid boundary during non-equilibrium molecular dynamics (MD) simulations of crystallization can lead to significant underestimations of the interface mobility. In this work we examine the heat flow problem in detail for an embedded atom description of pure Ni and offer strategies to obtain an accurate value of the kinetic coefficient, μ. For free-solidification simulations in which the entire system is thermostated using a Nose–Hoover or velocity rescaling algorithm a non-uniform temperature profile is observed and a peak in the temperature is found at the interface position. It is shown that if the actual interface temperature, rather than the thermostat set point temperature, is used to compute the kinetic coefficient then μ is approximately a factor of 2 larger than previous estimates. In addition, we introduce a layered thermostat method in which several sub-regions, aligned normal to the crystallization direction, are indepently thermostated to a desired undercooling. We show that as the number of thermostats increases (i.e., as the width of each independently thermostated layer decreases) the kinetic coefficient converges to a value consistent with that obtained using a single thermostat and the calculated interface temperature. Also, the kinetic coefficient was determined from an analysis of the equilibrium fluctuations of the solid–liquid interface position. We demonstrate that the kinetic coefficient obtained from the relaxation times of the fluctuation spectrum is equivalent to the two values obtained from free-solidification simulations provided a simple correction is made for the contribution of heat flow controlled interface motion. Finally, a one-dimensional phase field model that captures the effect of thermostats has been developed. The mesoscale model reproduces qualitatively the results from MD simulations and thus allows for an a priori estimate of the accuracy of a
International Nuclear Information System (INIS)
Rios, Paulo R; Assis, Weslley L S; Ribeiro, Tatiana C S; Villa, Elena
2012-01-01
In a classical paper, Cahn derived expressions for the kinetics of transformations nucleated on random planes and lines. He used those as a model for nucleation on the boundaries, edges and vertices of a polycrystal consisting of equiaxed grains. In this paper it is demonstrated that Cahn's expression for random planes may be used in situations beyond the scope envisaged in Cahn's original paper. For instance, we derived an expression for the kinetics of transformations nucleated on random parallel planes that is identical to that formerly obtained by Cahn considering random planes. Computer simulation of transformations nucleated on random parallel planes is carried out. It is shown that there is excellent agreement between simulated results and analytical solutions. Such an agreement is to be expected if both the simulation and the analytical solution are correct. (paper)
Simulation of kinetic processes in the nuclear-excited helium non-ideal dusty plasma
International Nuclear Information System (INIS)
Budnik, A.P.; Kosarev, V.A.; Rykov, V.A.; Fortov, V.E.; Vladimirov, V.I.; Deputatova, L.V.
2009-01-01
The paper is devoted to the studying of kinetic processes in the nuclear-excited plasma of the helium gas with the fine uranium (or its chemical compounds) particles admixture. A new theoretical model for the mathematical simulation of the kinetic processes in dusty plasma of helium gas was developed. The main goal of this investigation is to determine possibilities of a creation of non-ideal dusty plasma, containing nano- and micro-particles, and excited by fission fragments (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Mapping of coma anisotropies to plasma structures of weak comets: a 3-D hybrid simulation study
Directory of Open Access Journals (Sweden)
N. Gortsas
2009-04-01
Full Text Available The effects of coma anisotropies on the plasma environment of comets have been studied by means of a 3-D hybrid model which treats electrons as a massless, charge-neutralizing fluid, whereas ion dynamics are covered by a kinetic approach. From Earth-based observations as well as from in-situ spacecraft measurements the shape of the coma of many comets is ascertained to be anisotropic. However, most plasma simulation studies deploy a spherically symmetric activity pattern. In this paper anisotropy is studied by considering three different coma shape models. The first model is derived from the Haser model and is characterised by spherically symmetry. This reference model is then compared with two different neutral gas shape models: the dayside restricted model with no nightside activity and a cone shaped model with opening angle of π/2. In all models the integrated surface activity is kept constant. The simulations have been done for the Rosetta target comet 67P/Churyumov-Gerasimenko for two heliocentric distances, 1.30 AU and 3.25 AU. It is found that shock formation processes are modified as a result of increasing spatial confinement. Characteristic plasma structures of comets such as the bow shock, magnetic barrier region and the ion composition boundary exhibit a shift towards the sun. In addition, the cone shaped model leads to a strong increase of the mass-loaded region which in turn leads to a smooth deceleration of the solar wind flow and an increasing degree of mixture between the solar wind and cometary ion species. This creates an additional transport channel of the magnetic field from the magnetic barrier region away which in turn leads to a broadening of this region. In addition, it leads to an ion composition boundary which is only gradually developed.
Hybrid programming model for implicit PDE simulations on multicore architectures
Kaushik, Dinesh; Keyes, David E.; Balay, Satish; Smith, Barry F.
2011-01-01
The complexity of programming modern multicore processor based clusters is rapidly rising, with GPUs adding further demand for fine-grained parallelism. This paper analyzes the performance of the hybrid (MPI+OpenMP) programming model in the context of an implicit unstructured mesh CFD code. At the implementation level, the effects of cache locality, update management, work division, and synchronization frequency are studied. The hybrid model presents interesting algorithmic opportunities as well: the convergence of linear system solver is quicker than the pure MPI case since the parallel preconditioner stays stronger when hybrid model is used. This implies significant savings in the cost of communication and synchronization (explicit and implicit). Even though OpenMP based parallelism is easier to implement (with in a subdomain assigned to one MPI process for simplicity), getting good performance needs attention to data partitioning issues similar to those in the message-passing case. © 2011 Springer-Verlag.
Bai, Shirong; Skodje, Rex T
2017-08-17
A new approach is presented for simulating the time-evolution of chemically reactive systems. This method provides an alternative to conventional modeling of mass-action kinetics that involves solving differential equations for the species concentrations. The method presented here avoids the need to solve the rate equations by switching to a representation based on chemical pathways. In the Sum Over Histories Representation (or SOHR) method, any time-dependent kinetic observable, such as concentration, is written as a linear combination of probabilities for chemical pathways leading to a desired outcome. In this work, an iterative method is introduced that allows the time-dependent pathway probabilities to be generated from a knowledge of the elementary rate coefficients, thus avoiding the pitfalls involved in solving the differential equations of kinetics. The method is successfully applied to the model Lotka-Volterra system and to a realistic H 2 combustion model.
Panthu, Baptiste; Ohlmann, Théophile; Perrier, Johan; Schlattner, Uwe; Jalinot, Pierre; Elena-Herrmann, Bénédicte; Rautureau, Gilles J P
2018-01-19
A counterintuitive cell-free protein synthesis (CFPS) strategy, based on reducing the ribosomal fraction in rabbit reticulocyte lysate (RRL), triggers the development of hybrid systems composed of RRL ribosome-free supernatant complemented with ribosomes from different mammalian cell-types. Hybrid RRL systems maintain translational properties of the original ribosome cell types, and deliver protein expression levels similar to RRL. Here, we show that persistent ribosome-associated metabolic activity consuming ATP is a major obstacle for maximal protein yield. We provide a detailed picture of hybrid CFPS systems energetic metabolism based on real-time nuclear magnetic resonance (NMR) investigation of metabolites kinetics. We demonstrate that protein synthesis capacity has an upper limit at native ribosome concentration and that lower amounts of the ribosomal fraction optimize energy fluxes toward protein translation, consequently increasing CFPS yield. These results provide a rationalized strategy for further mammalian CFPS developments and reveal the potential of real-time NMR metabolism phenotyping for optimization of cell-free protein expression systems.
Le, A.; Daughton, W. S.; Ohia, O.; Chen, L. J.; Liu, Y. H.
2017-12-01
We present 3D fully kinetic simulations of asymmetric reconnection with plasma parameters matching MMS magnetopause diffusion region crossings with varying guide fields of 0.1 [Burch et al., Science (2016)], 0.4 [Chen et al. JGR (2017)], and 1 [Burch and Phan, GRL (2016] of the reconnecting sheath field. Strong diamagnetic drifts across the magnetopause current sheet drive lower-hybrid drift instabilities (LHDI) over a range of wavelengths [Daughton, PoP (2003); Roytershteyn et al., PRL (2012)] that develop into a turbulent state. Magnetic field tracing diagnostics are employed to characterize the turbulent magnetic geometry and to evaluate the global reconnection rate. The contributions to Ohm's law are evaluated field line by field line, including time-averaged diagnostics that allow the quantification of anomalous resistivity and viscosity. We examine how fluctuating electric fields and chaotic magnetic field lines contribute to particle mixing across the separatrix, and we characterize the accelerated electron distributions that form under varying magnetic shear or guide field. The LHDI turbulence is found to strongly enhance transport and parallel electron heating in 3D compared to 2D, particularly along the magnetospheric separatrix [Le et al., GRL (2017)]. The PIC simulation results are compared to MMS observations.
Gary, S. Peter; Zhao, Yinjian; Hughes, R. Scott; Wang, Joseph; Parashar, Tulasi N.
2018-06-01
Three-dimensional particle-in-cell simulations of the forward cascade of decaying turbulence in the relatively short-wavelength kinetic range have been carried out as initial-value problems on collisionless, homogeneous, magnetized electron-ion plasma models. The simulations have addressed both whistler turbulence at β i = β e = 0.25 and kinetic Alfvén turbulence at β i = β e = 0.50, computing the species energy dissipation rates as well as the increase of the Boltzmann entropies for both ions and electrons as functions of the initial dimensionless fluctuating magnetic field energy density ε o in the range 0 ≤ ε o ≤ 0.50. This study shows that electron and ion entropies display similar rates of increase and that all four entropy rates increase approximately as ε o , consistent with the assumption that the quasilinear premise is valid for the initial conditions assumed for these simulations. The simulations further predict that the time rates of ion entropy increase should be substantially greater for kinetic Alfvén turbulence than for whistler turbulence.
Benchmark test of drift-kinetic and gyrokinetic codes through neoclassical transport simulations
International Nuclear Information System (INIS)
Satake, S.; Sugama, H.; Watanabe, T.-H.; Idomura, Yasuhiro
2009-09-01
Two simulation codes that solve the drift-kinetic or gyrokinetic equation in toroidal plasmas are benchmarked by comparing the simulation results of neoclassical transport. The two codes are the drift-kinetic δf Monte Carlo code (FORTEC-3D) and the gyrokinetic full- f Vlasov code (GT5D), both of which solve radially-global, five-dimensional kinetic equation with including the linear Fokker-Planck collision operator. In a tokamak configuration, neoclassical radial heat flux and the force balance relation, which relates the parallel mean flow with radial electric field and temperature gradient, are compared between these two codes, and their results are also compared with the local neoclassical transport theory. It is found that the simulation results of the two codes coincide very well in a wide rage of plasma collisionality parameter ν * = 0.01 - 10 and also agree with the theoretical estimations. The time evolution of radial electric field and particle flux, and the radial profile of the geodesic acoustic mode frequency also coincide very well. These facts guarantee the capability of GT5D to simulate plasma turbulence transport with including proper neoclassical effects of collisional diffusion and equilibrium radial electric field. (author)
International Nuclear Information System (INIS)
Vu, H.X.; Bezzerides, B.; DuBois, D.F.
1999-01-01
A fully kinetic, reduced-description particle-in-cell (RPIC) model is presented in which deviations from quasineutrality, electron and ion kinetic effects, and nonlinear interactions between low-frequency and high-frequency parametric instabilities are modeled correctly. The model is based on a reduced description where the electromagnetic field is represented by three separate temporal envelopes in order to model parametric instabilities with low-frequency and high-frequency daughter waves. Because temporal envelope approximations are invoked, the simulation can be performed on the electron time scale instead of the time scale of the light waves. The electrons and ions are represented by discrete finite-size particles, permitting electron and ion kinetic effects to be modeled properly. The Poisson equation is utilized to ensure that space-charge effects are included. The RPIC model is fully three dimensional and has been implemented in two dimensions on the Accelerated Strategic Computing Initiative (ASCI) parallel computer at Los Alamos National Laboratory, and the resulting simulation code has been named ASPEN. The authors believe this code is the first particle-in-cell code capable of simulating the interaction between low-frequency and high-frequency parametric instabilities in multiple dimensions. Test simulations of stimulated Raman scattering, stimulated Brillouin scattering, and Langmuir decay instability are presented
Analysis and simulation of the SLD WIC [Warm Iron Calorimeter] PADS hybrid preamplifier circuitry
International Nuclear Information System (INIS)
Fox, J.D.; Horelick, D.
1990-10-01
The SLD PADS electronics consist of over 9000 channels of charge-sensitive preamplifiers followed by integrated sample/hold data storage, digitizing, and readout circuitry. This paper uses computer simulation techniques to analyze critical performance parameters of the preamplifier hybrid including its interactions with the detector system. Simulation results are presented and verified with measured performance. 6 refs., 9 figs
Energy Technology Data Exchange (ETDEWEB)
Lilleberg, Bjorn
2011-07-01
This thesis investigates turbulent reacting lean premixed flows with detailed treatment of the chemistry. First, the fundamental equations which govern laminar and turbulent reacting flows are presented. A perfectly stirred reactor numerical code is developed to investigate the role of unmixedness and chemical kinetics in driving combustion instabilities. This includes both global single-step and detailed chemical kinetic mechanisms. The single-step mechanisms predict to some degree a similar behavior as the detailed mechanisms. However, it is shown that simple mechanisms can by themselves introduce instabilities. Magnussens Eddy Dissipation Concept (EDC) for turbulent combustion is implemented in the open source CFD toolbox OpenFOAM R for treatment of both fast and detailed chemistry. RANS turbulence models account for the turbulent compressible flow. A database of pre-calculated chemical time scales, which contains the influence of chemical kinetics, is coupled to EDC with fast chemistry to account for local extinction in both diffusion and premixed flames. Results are compared to fast and detailed chemistry calculations. The inclusion of the database shows significantly better results than the fast chemistry calculations while having a comparably small computational cost. Numerical simulations of four piloted lean premixed jet flames falling into the 'well stirred reactor/broken reaction zones' regime, with strong finite-rate chemistry effects, are performed. Measured and predicted scalars compare well for the two jets with the lowest velocities. The two jets with the highest velocities experience extinction and reignition, and the simulations are able to capture the decrease and increase of the OH mass fractions, but the peak values are higher than in the experiments. Also numerical simulations of a lean premixed lifted jet flame with high sensitivity to turbulence modeling and chemical kinetics are performed. Limitations of the applied turbulence and
Skamarock, W. C.
2017-12-01
We have performed week-long full-physics simulations with the MPAS global model at 15 km cell spacing using vertical mesh spacings of 800, 400, 200 and 100 meters in the mid-troposphere through the mid-stratosphere. We find that the horizontal kinetic energy spectra in the upper troposphere and stratosphere does not converge with increasing vertical resolution until we reach 200 meter level spacing. Examination of the solutions indicates that significant inertia-gravity waves are not vertically resolved at the lower vertical resolutions. Diagnostics from the simulations indicate that the primary kinetic energy dissipation results from the vertical mixing within the PBL parameterization and from the gravity-wave drag parameterization, with smaller but significant contributions from damping in the vertical transport scheme and from the horizontal filters in the dynamical core. Most of the kinetic energy dissipation in the free atmosphere occurs within breaking mid-latitude baroclinic waves. We will briefly review these results and their implications for atmospheric model configuration and for atmospheric dynamics, specifically that related to the dynamics associated with the mesoscale kinetic energy spectrum.
2016-12-01
10 Figure 1.8 High-efficiency and high-fidelity radar system simulation flowchart . 15 Figure 1.9...Methodology roadmaps: experimental-design flowchart showing hybrid sensor models integrated from three simulation categories, followed by overall...simulation display and output produced by Java Simkit program . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89 Figure 4.5 Hybrid
Analysis and simulation of phase transformation kinetics of zeolite A from amorphous phases
Marui, Y; Uchida, H; Takiyama, H
2003-01-01
Experiments on transformation rates of zeolite A from amorphous phases at different feed rates to alter the particle size of the amorphous phases were carried out to analyze the kinetics of the transformation, and were analyzed by performing simulation of the transformation. A clear dependence of the induction time for nucleation of zeolite A crystals on the surface area of the amorphous phase was recognized, indicating that the nucleation of zeolite A was heterogeneous and the nucleation rate was almost proportional to the size of the amorphous particles. From the simulation, the mechanism of the transformation was found to be heterogeneous nucleation of zeolite A crystals on the surface of amorphous particles followed by solution mediated phase transformation, and the transformation kinetics were well reproduced at different feed rates. (author)
Domain-growth kinetics and aspects of pinning: A Monte Carlo simulation study
DEFF Research Database (Denmark)
Castán, T.; Lindgård, Per-Anker
1991-01-01
By means of Monte Carlo computer simulations we study the domain-growth kinetics after a quench across a first-order line to very low and moderate temperatures in a multidegenerate system with nonconserved order parameter. The model is a continuous spin model relevant for martensitic transformati......By means of Monte Carlo computer simulations we study the domain-growth kinetics after a quench across a first-order line to very low and moderate temperatures in a multidegenerate system with nonconserved order parameter. The model is a continuous spin model relevant for martensitic...... to cross over from n = 1/4 at T approximately 0 to n = 1/2 with temperature for models with pinnings of types (a) and (b). For topological pinnings at T approximately 0, n is consistent with n = 1/8, a value conceivable for several levels of hierarchically interrelated domain-wall movement. When...
3D nozzle flow simulations including state-to-state kinetics calculation
Cutrone, L.; Tuttafesta, M.; Capitelli, M.; Schettino, A.; Pascazio, G.; Colonna, G.
2014-12-01
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. In this paper, we present an optimized methodology to approach plasma numerical simulation by state-to-state kinetics calculations in a fully 3D Navier-Stokes CFD solver. Numerical simulations of an expanding flow are presented aimed at comparing the behavior of state-to-state chemical kinetics models with respect to the macroscopic thermochemical non-equilibrium models that are usually used in the numerical computation of high temperature hypersonic flows. The comparison is focused both on the differences in the numerical results and on the computational effort associated with each approach.
Characterization of Background Traffic in Hybrid Network Simulation
National Research Council Canada - National Science Library
Lauwens, Ben; Scheers, Bart; Van de Capelle, Antoine
2006-01-01
.... Two approaches are common: discrete event simulation and fluid approximation. A discrete event simulation generates a huge amount of events for a full-blown battlefield communication network resulting in a very long runtime...
Small-scale multi-axial hybrid simulation of a shear-critical reinforced concrete frame
Sadeghian, Vahid; Kwon, Oh-Sung; Vecchio, Frank
2017-10-01
This study presents a numerical multi-scale simulation framework which is extended to accommodate hybrid simulation (numerical-experimental integration). The framework is enhanced with a standardized data exchange format and connected to a generalized controller interface program which facilitates communication with various types of laboratory equipment and testing configurations. A small-scale experimental program was conducted using a six degree-of-freedom hydraulic testing equipment to verify the proposed framework and provide additional data for small-scale testing of shearcritical reinforced concrete structures. The specimens were tested in a multi-axial hybrid simulation manner under a reversed cyclic loading condition simulating earthquake forces. The physical models were 1/3.23-scale representations of a beam and two columns. A mixed-type modelling technique was employed to analyze the remainder of the structures. The hybrid simulation results were compared against those obtained from a large-scale test and finite element analyses. The study found that if precautions are taken in preparing model materials and if the shear-related mechanisms are accurately considered in the numerical model, small-scale hybrid simulations can adequately simulate the behaviour of shear-critical structures. Although the findings of the study are promising, to draw general conclusions additional test data are required.
Selection of a Planning Horizon for a Hybrid Microgrid Using Simulated Wind Forecasts
2014-12-01
microgrid robustness and efficiency and may provide operators with real-time guidance and control policies for microgrid operation. ACKNOWLEDGMENTS The...A PLANNING HORIZON FOR A HYBRID MICROGRID USING SIMULATED WIND FORECASTS Mumtaz Karatas Turkish Naval Academy Tuzla, Istanbul, 34942, TURKEY Emily M...Craparo Dashi I. Singham Naval Postgraduate School 1411 Cunningham Road Monterey, CA, 93943 USA ABSTRACT Hybrid microgrids containing renewable energy
Simulation based design strategy for EMC compliance of components in hybrid vehicles
Energy Technology Data Exchange (ETDEWEB)
Maass, Uwe; Ndip, Ivan; Hoene, Eckard; Guttowski, Stephan [Fraunhofer-Institut fuer Zuverlaessigkeit und Mikrointegration (IZM), Berlin (Germany); Tschoban, Christian; Lang, Klaus-Dieter [Technische Univ. Berlin (Germany)
2012-11-01
The design of components for the power train of hybrid vehicles needs to take into account EMC compliance standards related to hazardous electromagnetic fields. Using a simulation based design strategy allows for virtual EMC tests in parallel to the mechanical / electrical power design and thus reduces (re-)design time and costs. Taking as an example a high-voltage battery for a hybrid vehicle the emitted magnetic fields outside the battery are examined. The simulation stategy is based on 3D EM simulations using a full-wave and an eddy current solver. The simulation models are based on the actual CAD data from the mechanical construction resulting in and a high geometrical aspect ratio. The impact of simulation specific aspects such as boundary conditions and excitation is given. It was found that using field simulations it is possible to identify noise sources and coupling paths as well as aid the construction of the battery. (orig.)
Simulation of the accumulation kinetics for radiation point defects in a metals with impurity
International Nuclear Information System (INIS)
Iskakov, B.M.; Nurova, A.B.
2001-01-01
In the work a kinetics of vacancies (V) and interstitial atoms (IA) accumulation for cases when the V and IA are recombining with each other, absorbing by drain and capturing by impurity atoms has been simulated. The differential equations system numerical solution was carried out by the Runge-Kutta method. The dynamical equilibrium time achievement for the point radiation defects accumulation process in the metal with impurity is considered
Physical time scale in kinetic Monte Carlo simulations of continuous-time Markov chains.
Serebrinsky, Santiago A
2011-03-01
We rigorously establish a physical time scale for a general class of kinetic Monte Carlo algorithms for the simulation of continuous-time Markov chains. This class of algorithms encompasses rejection-free (or BKL) and rejection (or "standard") algorithms. For rejection algorithms, it was formerly considered that the availability of a physical time scale (instead of Monte Carlo steps) was empirical, at best. Use of Monte Carlo steps as a time unit now becomes completely unnecessary.
Energy Technology Data Exchange (ETDEWEB)
Ramakrishnan, Anushuya [Centre for Environmental Science and Engineering, Indian Institute of Technology Bombay, Powai, Mumbai 400076 (India); Gupta, Sudhir Kumar [Centre for Environmental Science and Engineering, Indian Institute of Technology Bombay, Powai, Mumbai 400076 (India)], E-mail: skgupta@iitb.ac.in
2008-05-01
This study describes the feasibility of anaerobic treatment of complex phenolics mixture from a simulated synthetic coal wastewater using four identical 13.5 L (effective volume) bench scale hybrid up-flow anaerobic sludge blanket (HUASB) (combining UASB + anaerobic filter) reactors at four different hydraulic retention times (HRT) under mesophilic (27 {+-} 5 {sup o}C) conditions. Synthetic coal wastewater with an average chemical oxygen demand (COD) of 2240 mg/L and phenolics concentration of 752 mg/L was used as substrate. The phenolics contained phenol (490 mg/L); m-, o-, p-cresols (123.0, 58.6, 42 mg/L); 2,4-, 2,5-, 3,4- and 3,5-dimethyl phenols (6.3, 6.3, 4.4 and 21.3 mg/L) as major phenolic compounds. The study demonstrated that at optimum HRT, 24 h, and phenolic loading rate of 0.75 g COD/(m{sup 3}-d), the phenolics and COD removal efficiency of the reactors were 96% and 86%, respectively. Bio-kinetic models were applied to data obtained from experimental studies in hybrid UASB reactor. Grau second-order multi-component substrate removal model was best fitted to the hybrid UASB reactor. The second-order substrate removal rate constant (k{sub 2(s)}) was found as 1.72 h{sup -1} for the hybrid reactor treating complex phenolic mixture. Morphological examination of the sludge revealed rod-type Methanothrix-like, cells to be dominant on the surface.
International Nuclear Information System (INIS)
Ramakrishnan, Anushuya; Gupta, Sudhir Kumar
2008-01-01
This study describes the feasibility of anaerobic treatment of complex phenolics mixture from a simulated synthetic coal wastewater using four identical 13.5 L (effective volume) bench scale hybrid up-flow anaerobic sludge blanket (HUASB) (combining UASB + anaerobic filter) reactors at four different hydraulic retention times (HRT) under mesophilic (27 ± 5 o C) conditions. Synthetic coal wastewater with an average chemical oxygen demand (COD) of 2240 mg/L and phenolics concentration of 752 mg/L was used as substrate. The phenolics contained phenol (490 mg/L); m-, o-, p-cresols (123.0, 58.6, 42 mg/L); 2,4-, 2,5-, 3,4- and 3,5-dimethyl phenols (6.3, 6.3, 4.4 and 21.3 mg/L) as major phenolic compounds. The study demonstrated that at optimum HRT, 24 h, and phenolic loading rate of 0.75 g COD/(m 3 -d), the phenolics and COD removal efficiency of the reactors were 96% and 86%, respectively. Bio-kinetic models were applied to data obtained from experimental studies in hybrid UASB reactor. Grau second-order multi-component substrate removal model was best fitted to the hybrid UASB reactor. The second-order substrate removal rate constant (k 2(s) ) was found as 1.72 h -1 for the hybrid reactor treating complex phenolic mixture. Morphological examination of the sludge revealed rod-type Methanothrix-like, cells to be dominant on the surface
A critical look at the kinetic parameter values used in simulating the thermoluminescence glow-curve
Energy Technology Data Exchange (ETDEWEB)
Sadek, A.M., E-mail: dr_amrsadek@hotmail.com [Ionizing Radiation Metrology Department, National Institute for Standards, El-Haram, Giza (Egypt); Kitis, G. [Nuclear Physics and Elementary Particles Physics Section, Physics Department, Aristotle University of Thessaloniki, 54124 Thessaloniki, Makedonia (Greece)
2017-03-15
Objections against utilizing the peak fitting method in computing the kinetics parameters of thermoluminescence (TL) glow-peaks were discussed previously in the literature. These objections came through testing the accuracy of the peak fitting by applying on simulated peaks. The results showed that in some cases the simulated peaks may have unusual geometrical properties and do not reflect the real properties of TL peaks. Thereby, estimating the accuracy of the peak fitting by applying on such peaks would be misleading. Two main reasons may lead to unrealistic simulated peaks; the improper selection of the simulation inputs, and performing the TL simulation process via the heating stage only. It has been proved that considering the irradiation and the relaxation stages in the simulation process is crucial. However, there are other cases in which the analytical methods were not able to reveal the real values of the simulated peaks. These cases were successfully resolved using analytical expressions derived from the one trap-one recombination (OTOR) level model and the non-interactive multiple trap system (NMTS) model. A general conclusion can be drawn that the accuracy of the peak fitting method is critically dependent on the TL analytical expressions utilized in this method. The failure of this method in estimating the TL kinetic parameters should be attributed to the TL model equation utilized in fitting process. - Highlights: • Objections against using the TL peak fitting method are discussed. • Improper selection of simulation inputs may lead to non realistic TL peaks. • Considering the irradiation and the relaxation stages in simulation is crucial. • TL expressions could not describe TL peaks with unrealistic geometrical properties. • The accuracy of the peak fitting method depends on the model used in the fitting.
Schilaty, Nathan D.; Bates, Nathaniel A.; Nagelli, Christopher; Krych, Aaron J.; Hewett, Timothy E.
2018-01-01
Background: Females are at an increased risk of sustaining noncontact knee ligament injuries as compared with their male counterparts. The kinetics that load the anterior cruciate ligament (ACL) are still under dispute in the literature. Purpose/Hypothesis: The purpose of this study was to determine whether there are differences in knee kinetics between the sexes that lead to greater ACL strain in females when similar external loads are applied during a simulated drop vertical jump landing task. It was hypothesized that female limbs would demonstrate significant differences in knee abduction moment that predispose females to ACL injury when compared with males. Study Design: Controlled laboratory study. Methods: Motion analysis data of 67 athletes who performed a drop vertical jump were collected. The kinematic and kinetic data were used to categorize tertiles of relative risk, and these values were input into a cadaveric impact simulator to assess ligamentous loads during the simulated landing task. Uni- and multiaxial load cells and differential variable reluctance transducer strain sensors were utilized to collect kinetic data and maximum ACL strain for analysis. Conditions of external loads applied to the cadaveric limbs were systematically varied and randomized. Data were analyzed with 2-way repeated-measures analysis of variance and the Fisher exact test. Results: Five kinetic parameters were evaluated. Of the 5 kinetic variables, only knee abduction moment (KAM) demonstrated significant differences in females as compared with males (F 1,136 = 4.398, P = .038). When normalized to height and weight, this difference between males and females increased in significance (F 1,136 = 7.155, P = .008). Compared with males, females exhibited a 10.3-N·m increased knee abduction torque at 66 milliseconds postimpact and a 22.3-N·m increased abduction torque at 100 milliseconds postimpact. For loading condition, the condition of “maximum ACL strain” demonstrated a
Kinetic Monte Carlo simulation of growth of Ge quantum dot multilayers with amorphous matrix
Energy Technology Data Exchange (ETDEWEB)
Endres, Jan, E-mail: endres.jan@gmail.com; Holý, Václav; Daniš, Stanislav [Charles University, Faculty of Mathematics and Physics (Czech Republic); Buljan, Maja [Ruđer Bošković Institute (Croatia)
2017-04-15
Kinetic Monte Carlo method is used to simulate the growth of germanium quantum dot multilayers with amorphous matrix. We modified a model for self-assembled growth of quantum dots in crystalline matrix for the case of the amorphous one. The surface morphology given as hills above the buried dots is the main driving force for the ordering of the quantum dots. In the simulations, we observed a short-range self-ordering in the lateral direction. The ordering in lateral and vertical direction depends strongly on the surface morphology, mostly on the strength how the deposited material replicates previous surfaces.
Kinetic Monte Carlo simulation of formation of microstructures in liquid droplets
International Nuclear Information System (INIS)
Block, M; Kunert, R; Schoell, E; Boeck, T; Teubner, Th
2004-01-01
We study the deposition of indium droplets on a glass surface and the subsequent formation of silicon microcrystals inside these droplets. Kinetic Monte Carlo methods are used to analyse the influence of growth temperature, flux of incoming particles, surface coverage, and in particular an energy parameter simulating the surface tension, upon the morphology of growth. According to the experimental conditions of crystallization, a temperature gradient and diffusion in spherical droplets are included. The simulations explain the formation of silicon crystal structures in good agreement with the experiment. The dependence of their shape and the conditions of formation on the growth parameters are investigated in detail
Lin, Yen Ting; Chylek, Lily A; Lemons, Nathan W; Hlavacek, William S
2018-06-21
The chemical kinetics of many complex systems can be concisely represented by reaction rules, which can be used to generate reaction events via a kinetic Monte Carlo method that has been termed network-free simulation. Here, we demonstrate accelerated network-free simulation through a novel approach to equation-free computation. In this process, variables are introduced that approximately capture system state. Derivatives of these variables are estimated using short bursts of exact stochastic simulation and finite differencing. The variables are then projected forward in time via a numerical integration scheme, after which a new exact stochastic simulation is initialized and the whole process repeats. The projection step increases efficiency by bypassing the firing of numerous individual reaction events. As we show, the projected variables may be defined as populations of building blocks of chemical species. The maximal number of connected molecules included in these building blocks determines the degree of approximation. Equation-free acceleration of network-free simulation is found to be both accurate and efficient.
International Nuclear Information System (INIS)
Danielson, Thomas; Sutton, Jonathan E.; Hin, Céline; Virginia Polytechnic Institute and State University; Savara, Aditya
2017-01-01
Lattice based Kinetic Monte Carlo (KMC) simulations offer a powerful simulation technique for investigating large reaction networks while retaining spatial configuration information, unlike ordinary differential equations. However, large chemical reaction networks can contain reaction processes with rates spanning multiple orders of magnitude. This can lead to the problem of “KMC stiffness” (similar to stiffness in differential equations), where the computational expense has the potential to be overwhelmed by very short time-steps during KMC simulations, with the simulation spending an inordinate amount of KMC steps / cpu-time simulating fast frivolous processes (FFPs) without progressing the system (reaction network). In order to achieve simulation times that are experimentally relevant or desired for predictions, a dynamic throttling algorithm involving separation of the processes into speed-ranks based on event frequencies has been designed and implemented with the intent of decreasing the probability of FFP events, and increasing the probability of slow process events -- allowing rate limiting events to become more likely to be observed in KMC simulations. This Staggered Quasi-Equilibrium Rank-based Throttling for Steady-state (SQERTSS) algorithm designed for use in achieving and simulating steady-state conditions in KMC simulations. Lastly, as shown in this work, the SQERTSS algorithm also works for transient conditions: the correct configuration space and final state will still be achieved if the required assumptions are not violated, with the caveat that the sizes of the time-steps may be distorted during the transient period.
Hybrid simulations of radial transport driven by the Rayleigh-Taylor instability
Delamere, P. A.; Stauffer, B. H.; Ma, X.
2017-12-01
Plasma transport in the rapidly rotating giant magnetospheres is thought to involve a centrifugally-driven flux tube interchange instability, similar to the Rayleigh-Taylor (RT) instability. In three dimensions, the convective flow patterns associated with the RT instability can produce strong guide field reconnection, allowing plasma mass to move radially outward while conserving magnetic flux (Ma et al., 2016). We present a set of hybrid (kinetic ion / fluid electron) plasma simulations of the RT instability using high plasma beta conditions appropriate for Jupiter's inner and middle magnetosphere. A density gradient, combined with a centrifugal force, provide appropriate RT onset conditions. Pressure balance is achieved by initializing two ion populations: one with fixed temperature, but varying density, and the other with fixed density, but a temperature gradient that offsets the density gradient from the first population and the centrifugal force (effective gravity). We first analyze two-dimensional results for the plane perpendicular to the magnetic field by comparing growth rates as a function of wave vector following Huba et al. (1998). Prescribed perpendicular wave modes are seeded with an initial velocity perturbation. We then extend the model to three dimensions, introducing a stabilizing parallel wave vector. Boundary conditions in the parallel direction prohibit motion of the magnetic field line footprints to model the eigenmodes of the magnetodisc's resonant cavity. We again compare growth rates based on perpendicular wave number, but also on the parallel extent of the resonant cavity, which fixes the size of the largest parallel wavelength. Finally, we search for evidence of strong guide field magnetic reconnection within the domain by identifying areas with large parallel electric fields or changes in magnetic field topology.
Strategy and gaps for modeling, simulation, and control of hybrid systems
Energy Technology Data Exchange (ETDEWEB)
Rabiti, Cristian [Idaho National Lab. (INL), Idaho Falls, ID (United States); Garcia, Humberto E. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Hovsapian, Rob [Idaho National Lab. (INL), Idaho Falls, ID (United States); Kinoshita, Robert [Idaho National Lab. (INL), Idaho Falls, ID (United States); Mesina, George L. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Bragg-Sitton, Shannon M. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Boardman, Richard D. [Idaho National Lab. (INL), Idaho Falls, ID (United States)
2015-04-01
The purpose of this report is to establish a strategy for modeling and simulation of candidate hybrid energy systems. Modeling and simulation is necessary to design, evaluate, and optimize the system technical and economic performance. Accordingly, this report first establishes the simulation requirements to analysis candidate hybrid systems. Simulation fidelity levels are established based on the temporal scale, real and synthetic data availability or needs, solution accuracy, and output parameters needed to evaluate case-specific figures of merit. Accordingly, the associated computational and co-simulation resources needed are established; including physical models when needed, code assembly and integrated solutions platforms, mathematical solvers, and data processing. This report first attempts to describe the figures of merit, systems requirements, and constraints that are necessary and sufficient to characterize the grid and hybrid systems behavior and market interactions. Loss of Load Probability (LOLP) and effective cost of Effective Cost of Energy (ECE), as opposed to the standard Levelized Cost of Electricty (LCOE), are introduced as technical and economical indices for integrated energy system evaluations. Financial assessment methods are subsequently introduced for evaluation of non-traditional, hybrid energy systems. Algorithms for coupled and iterative evaluation of the technical and economic performance are subsequently discussed. This report further defines modeling objectives, computational tools, solution approaches, and real-time data collection and processing (in some cases using real test units) that will be required to model, co-simulate, and optimize; (a) an energy system components (e.g., power generation unit, chemical process, electricity management unit), (b) system domains (e.g., thermal, electrical or chemical energy generation, conversion, and transport), and (c) systems control modules. Co-simulation of complex, tightly coupled
Hybrid statistics-simulations based method for atom-counting from ADF STEM images
Energy Technology Data Exchange (ETDEWEB)
De wael, Annelies, E-mail: annelies.dewael@uantwerpen.be [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium); De Backer, Annick [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium); Jones, Lewys; Nellist, Peter D. [Department of Materials, University of Oxford, Parks Road, OX1 3PH Oxford (United Kingdom); Van Aert, Sandra, E-mail: sandra.vanaert@uantwerpen.be [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium)
2017-06-15
A hybrid statistics-simulations based method for atom-counting from annular dark field scanning transmission electron microscopy (ADF STEM) images of monotype crystalline nanostructures is presented. Different atom-counting methods already exist for model-like systems. However, the increasing relevance of radiation damage in the study of nanostructures demands a method that allows atom-counting from low dose images with a low signal-to-noise ratio. Therefore, the hybrid method directly includes prior knowledge from image simulations into the existing statistics-based method for atom-counting, and accounts in this manner for possible discrepancies between actual and simulated experimental conditions. It is shown by means of simulations and experiments that this hybrid method outperforms the statistics-based method, especially for low electron doses and small nanoparticles. The analysis of a simulated low dose image of a small nanoparticle suggests that this method allows for far more reliable quantitative analysis of beam-sensitive materials. - Highlights: • A hybrid method for atom-counting from ADF STEM images is introduced. • Image simulations are incorporated into a statistical framework in a reliable manner. • Limits of the existing methods for atom-counting are far exceeded. • Reliable counting results from an experimental low dose image are obtained. • Progress towards reliable quantitative analysis of beam-sensitive materials is made.
Monte Carlo simulation of heavy ion induced kinetic electron emission from an Al surface
Ohya, K
2002-01-01
A Monte Carlo simulation is performed in order to study heavy ion induced kinetic electron emission from an Al surface. In the simulation, excitation of conduction band electrons by the projectile ion and recoiling target atoms is treated on the basis of the partial wave expansion method, and the cascade multiplication process of the excited electrons is simulated as well as collision cascade of the recoiling target atoms. Experimental electron yields near conventional threshold energies of heavy ions are simulated by an assumption of a lowering in the apparent surface barrier for the electrons. The present calculation derives components for electron excitations by the projectile ion, the recoiling target atoms and the electron cascades, from the calculated total electron yield. The component from the recoiling target atoms increases with increasing projectile mass, whereas the component from the electron cascade decreases. Although the components from the projectile ion and the electron cascade increase with...
Software-in-the-loop simulation of a quadcopter portion for hybrid aircraft control
Mansoor, Shoaib; Saedan, Mana
2018-01-01
In this paper, we present the design of the software-in-the-loop simulation framework for a quadcopter that is incorporated in our hybrid aircraft. The hybrid aircraft comprises a quad-copter and a fixed wing with one forward thrust rotor. We need to develop a split control system that utilizes a typical quadcopter controller to control four motors/propellers and a supervisor controller to control a forward thrust rotor. The supervisor controller shall take feedback signals from the quadcopter and will command the fifth rotor for stabilizing the hybrid aircraft and resolves problems like thrust saturation. The simulation simulates the control algorithm and verifies the quadcopter’s behavior using MATLAB and Simulink together. Achieving these results, we come to know how our hybrid controller will be implemented, what results to expect once the forward thrust rotor is attached to the quadcopter. The software-in-the-loop simulation of a quadcopter is one of the most effective methods for verifying overall control performance and safety of the hybrid aircraft before actual hardware implementation and flight test.
Gao, Jiali; Major, Dan T; Fan, Yao; Lin, Yen-Lin; Ma, Shuhua; Wong, Kin-Yiu
2008-01-01
A method for incorporating quantum mechanics into enzyme kinetics modeling is presented. Three aspects are emphasized: 1) combined quantum mechanical and molecular mechanical methods are used to represent the potential energy surface for modeling bond forming and breaking processes, 2) instantaneous normal mode analyses are used to incorporate quantum vibrational free energies to the classical potential of mean force, and 3) multidimensional tunneling methods are used to estimate quantum effects on the reaction coordinate motion. Centroid path integral simulations are described to make quantum corrections to the classical potential of mean force. In this method, the nuclear quantum vibrational and tunneling contributions are not separable. An integrated centroid path integral-free energy perturbation and umbrella sampling (PI-FEP/UM) method along with a bisection sampling procedure was summarized, which provides an accurate, easily convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. In the ensemble-averaged variational transition state theory with multidimensional tunneling (EA-VTST/MT), these three aspects of quantum mechanical effects can be individually treated, providing useful insights into the mechanism of enzymatic reactions. These methods are illustrated by applications to a model process in the gas phase, the decarboxylation reaction of N-methyl picolinate in water, and the proton abstraction and reprotonation process catalyzed by alanine racemase. These examples show that the incorporation of quantum mechanical effects is essential for enzyme kinetics simulations.
G4-STORK: A Geant4-based Monte Carlo reactor kinetics simulation code
International Nuclear Information System (INIS)
Russell, Liam; Buijs, Adriaan; Jonkmans, Guy
2014-01-01
Highlights: • G4-STORK is a new, time-dependent, Monte Carlo code for reactor physics applications. • G4-STORK was built by adapting and expanding on the Geant4 Monte Carlo toolkit. • G4-STORK was designed to simulate short-term fluctuations in reactor cores. • G4-STORK is well suited for simulating sub- and supercritical assemblies. • G4-STORK was verified through comparisons with DRAGON and MCNP. - Abstract: In this paper we introduce G4-STORK (Geant4 STOchastic Reactor Kinetics), a new, time-dependent, Monte Carlo particle tracking code for reactor physics applications. G4-STORK was built by adapting and expanding on the Geant4 Monte Carlo toolkit. The toolkit provides the fundamental physics models and particle tracking algorithms that track each particle in space and time. It is a framework for further development (e.g. for projects such as G4-STORK). G4-STORK derives reactor physics parameters (e.g. k eff ) from the continuous evolution of a population of neutrons in space and time in the given simulation geometry. In this paper we detail the major additions to the Geant4 toolkit that were necessary to create G4-STORK. These include a renormalization process that maintains a manageable number of neutrons in the simulation even in very sub- or supercritical systems, scoring processes (e.g. recording fission locations, total neutrons produced and lost, etc.) that allow G4-STORK to calculate the reactor physics parameters, and dynamic simulation geometries that can change over the course of simulation to illicit reactor kinetics responses (e.g. fuel temperature reactivity feedback). The additions are verified through simple simulations and code-to-code comparisons with established reactor physics codes such as DRAGON and MCNP. Additionally, G4-STORK was developed to run a single simulation in parallel over many processors using MPI (Message Passing Interface) pipes
Global Hybrid Simulations of Energetic Particle-driven Modes in Toroidal Plasmas
International Nuclear Information System (INIS)
Fu, G.Y.; Breslau, J.; Fredrickson, E.; Park, W.; Strauss, H.R.
2004-01-01
Global hybrid simulations of energetic particle-driven MHD modes have been carried out for tokamaks and spherical tokamaks using the hybrid code M3D. The numerical results for the National Spherical Tokamak Experiments (NSTX) show that Toroidal Alfven Eigenmodes are excited by beam ions with their frequencies consistent with the experimental observations. Nonlinear simulations indicate that the n=2 mode frequency chirps down as the mode moves out radially. For ITER, it is shown that the alpha-particle effects are strongly stabilizing for internal kink mode when central safety factor q(0) is sufficiently close to unity. However, the elongation of ITER plasma shape reduces the stabilization significantly
Hybrid vortex simulations of wind turbines using a three-dimensional viscous-inviscid panel method
DEFF Research Database (Denmark)
Ramos García, Néstor; Hejlesen, Mads Mølholm; Sørensen, Jens Nørkær
2017-01-01
adirect calculation, whereas the contribution from the large downstream wake is calculated using a mesh-based method. Thehybrid method is first validated in detail against the well-known MEXICO experiment, using the direct filament method asa comparison. The second part of the validation includes a study......A hybrid filament-mesh vortex method is proposed and validated to predict the aerodynamic performance of wind turbinerotors and to simulate the resulting wake. Its novelty consists of using a hybrid method to accurately simulate the wakedownstream of the wind turbine while reducing...
Directory of Open Access Journals (Sweden)
shirin Madadi
2012-12-01
Full Text Available Kinetics of radical polymerizations of waterborne alkyd/acrylic hybrid resin via batch mini-emulsion technique was studied using redox initiators (TBHP/Fe2+/EDTA/AsAc and TBHP/Fe2+/EDTA/SFS at relatively low temperatures and thermal initiators (BPO, KPS and AIBN at higher temperatures to seek the most suitable initiator system. At the end of all reactions the unreacted monomer content was reduced using post-polymerization technique; consequently, leading to increased monomer conversion and flm formation with improved properties. The kinetics of mini-emulsion polymerization showed that in all redox initiator systems (Fe2+ catalyst + EDTA chelating agent, the radials are produced at relatively low temperature with more effcient control of the reactor temperature. It was found that at 45°C TBHP/Fe2+/EDTA/SFS redox initiator system leads to 98% monomer conversion, a much higher rate than that of systems involved thermal initiators.
HIDENEK: an implicit particle simulation of kinetic-MHD phenomena in three-dimensional plasmas
International Nuclear Information System (INIS)
Tanaka, Motohiko.
1993-05-01
An advanced 'kinetic-MHD' simulation method and its applications to plasma physics are given in this lecture. This method is quite suitable for studying strong nonlinear, kinetic processes associated with large space-scale, low-frequency electromagnetic phenomena of plasmas. A full set of the Maxwell equations, and the Newton-Lorentz equations of motion for particle ions and guiding-center electrons are adopted. In order to retain only the low-frequency waves and instabilities, implicit particle-field equations are derived. The present implicit-particle method is proved to reproduce the MHD eigenmodes such as Alfven, magnetosonic and kinetic Alfven waves in a thermally near-equilibrium plasma. In the second part of the lecture, several physics applications are shown. These include not only the growth of the instabilities of beam ions against the background plasmas and helical kink of the current, but they also demonstrate nonlinear results such as pitch-angle scattering of the ions. Recent progress in the simulation of the Kelvin-Helmholtz instability is also presented with a special emphasis on the mixing of plasma particles. (author)
Multi-scale modelling and numerical simulation of electronic kinetic transport
International Nuclear Information System (INIS)
Duclous, R.
2009-11-01
This research thesis which is at the interface between numerical analysis, plasma physics and applied mathematics, deals with the kinetic modelling and numerical simulations of the electron energy transport and deposition in laser-produced plasmas, having in view the processes of fuel assembly to temperature and density conditions necessary to ignite fusion reactions. After a brief review of the processes at play in the collisional kinetic theory of plasmas, with a focus on basic models and methods to implement, couple and validate them, the author focuses on the collective aspect related to the free-streaming electron transport equation in the non-relativistic limit as well as in the relativistic regime. He discusses the numerical development and analysis of the scheme for the Vlasov-Maxwell system, and the selection of a validation procedure and numerical tests. Then, he investigates more specific aspects of the collective transport: the multi-specie transport, submitted to phase-space discontinuities. Dealing with the multi-scale physics of electron transport with collision source terms, he validates the accuracy of a fast Monte Carlo multi-grid solver for the Fokker-Planck-Landau electron-electron collision operator. He reports realistic simulations for the kinetic electron transport in the frame of the shock ignition scheme, the development and validation of a reduced electron transport angular model. He finally explores the relative importance of the processes involving electron-electron collisions at high energy by means a multi-scale reduced model with relativistic Boltzmann terms
Treatment and kinetic modelling of a simulated dye house effluent by enzymatic catalysis.
Cristóvão, Raquel O; Tavares, Ana P M; Loureiro, José M; Boaventura, Rui A R; Macedo, Eugénia A
2009-12-01
Biocatalytic treatment of a synthetic dye house effluent, simulating a textile wastewater containing various reactive dyestuffs (Reactive Yellow 15, Reactive Red 239 and Reactive Black 5) and auxiliary chemicals, was investigated in a batch reactor using a commercial laccase. A high decolourisation (above 86%) was achieved at the maximum wavelength of Reactive Black 5. The decolourisation at the other dyes wavelengths (above 63% for RY15 and around 41% for RR239) and the total decolourisation based on all the visible spectrum (around 55%) were not so good, being somewhat lower than in the case of a mixture of the dyes (above 89% for RB5, 77% for RY15, 68% for RR239 and above 84% for total decolourisation). Even so, these results suggest the applicability of this method to treat textile dyeing wastewaters. Kinetic models were developed to simulate the synthetic effluent decolourisation by commercial laccase. The kinetic constants of the models were estimated by minimizing the difference between the predicted and the experimental time courses. The close correlation between the experimental data and the simulated values seems to demonstrate that the models are able to describe with remarkable accuracy the simulated effluent degradation. Water quality parameters such as TOC, COD, BOD(5) and toxicity were found to be under the maximum permissible discharge limits for textile industries wastewaters.
Kinetic Monte Carlo Simulation of Cation Diffusion in Low-K Ceramics
Good, Brian
2013-01-01
Low thermal conductivity (low-K) ceramic materials are of interest to the aerospace community for use as the thermal barrier component of coating systems for turbine engine components. In particular, zirconia-based materials exhibit both low thermal conductivity and structural stability at high temperature, making them suitable for such applications. Because creep is one of the potential failure modes, and because diffusion is a mechanism by which creep takes place, we have performed computer simulations of cation diffusion in a variety of zirconia-based low-K materials. The kinetic Monte Carlo simulation method is an alternative to the more widely known molecular dynamics (MD) method. It is designed to study "infrequent-event" processes, such as diffusion, for which MD simulation can be highly inefficient. We describe the results of kinetic Monte Carlo computer simulations of cation diffusion in several zirconia-based materials, specifically, zirconia doped with Y, Gd, Nb and Yb. Diffusion paths are identified, and migration energy barriers are obtained from density functional calculations and from the literature. We present results on the temperature dependence of the diffusivity, and on the effects of the presence of oxygen vacancies in cation diffusion barrier complexes as well.
A hybrid approach to simulate multiple photon scattering in X-ray imaging
International Nuclear Information System (INIS)
Freud, N.; Letang, J.-M.; Babot, D.
2005-01-01
A hybrid simulation approach is proposed to compute the contribution of scattered radiation in X- or γ-ray imaging. This approach takes advantage of the complementarity between the deterministic and probabilistic simulation methods. The proposed hybrid method consists of two stages. Firstly, a set of scattering events occurring in the inspected object is determined by means of classical Monte Carlo simulation. Secondly, this set of scattering events is used as a starting point to compute the energy imparted to the detector, with a deterministic algorithm based on a 'forced detection' scheme. For each scattering event, the probability for the scattered photon to reach each pixel of the detector is calculated using well-known physical models (form factor and incoherent scattering function approximations, in the case of Rayleigh and Compton scattering respectively). The results of the proposed hybrid approach are compared to those obtained with the Monte Carlo method alone (Geant4 code) and found to be in excellent agreement. The convergence of the results when the number of scattering events increases is studied. The proposed hybrid approach makes it possible to simulate the contribution of each type (Compton or Rayleigh) and order of scattering, separately or together, with a single PC, within reasonable computation times (from minutes to hours, depending on the number of pixels of the detector). This constitutes a substantial benefit, compared to classical simulation methods (Monte Carlo or deterministic approaches), which usually requires a parallel computing architecture to obtain comparable results
A hybrid approach to simulate multiple photon scattering in X-ray imaging
Energy Technology Data Exchange (ETDEWEB)
Freud, N. [CNDRI, Laboratory of Nondestructive Testing using Ionizing Radiations, INSA-Lyon Scientific and Technical University, Bat. Antoine de Saint-Exupery, 20, avenue Albert Einstein, 69621 Villeurbanne Cedex (France)]. E-mail: nicolas.freud@insa-lyon.fr; Letang, J.-M. [CNDRI, Laboratory of Nondestructive Testing using Ionizing Radiations, INSA-Lyon Scientific and Technical University, Bat. Antoine de Saint-Exupery, 20, avenue Albert Einstein, 69621 Villeurbanne Cedex (France); Babot, D. [CNDRI, Laboratory of Nondestructive Testing using Ionizing Radiations, INSA-Lyon Scientific and Technical University, Bat. Antoine de Saint-Exupery, 20, avenue Albert Einstein, 69621 Villeurbanne Cedex (France)
2005-01-01
A hybrid simulation approach is proposed to compute the contribution of scattered radiation in X- or {gamma}-ray imaging. This approach takes advantage of the complementarity between the deterministic and probabilistic simulation methods. The proposed hybrid method consists of two stages. Firstly, a set of scattering events occurring in the inspected object is determined by means of classical Monte Carlo simulation. Secondly, this set of scattering events is used as a starting point to compute the energy imparted to the detector, with a deterministic algorithm based on a 'forced detection' scheme. For each scattering event, the probability for the scattered photon to reach each pixel of the detector is calculated using well-known physical models (form factor and incoherent scattering function approximations, in the case of Rayleigh and Compton scattering respectively). The results of the proposed hybrid approach are compared to those obtained with the Monte Carlo method alone (Geant4 code) and found to be in excellent agreement. The convergence of the results when the number of scattering events increases is studied. The proposed hybrid approach makes it possible to simulate the contribution of each type (Compton or Rayleigh) and order of scattering, separately or together, with a single PC, within reasonable computation times (from minutes to hours, depending on the number of pixels of the detector). This constitutes a substantial benefit, compared to classical simulation methods (Monte Carlo or deterministic approaches), which usually requires a parallel computing architecture to obtain comparable results.
Bellos, Vasilis; Tsakiris, George
2016-09-01
The study presents a new hybrid method for the simulation of flood events in small catchments. It combines a physically-based two-dimensional hydrodynamic model and the hydrological unit hydrograph theory. Unit hydrographs are derived using the FLOW-R2D model which is based on the full form of two-dimensional Shallow Water Equations, solved by a modified McCormack numerical scheme. The method is tested at a small catchment in a suburb of Athens-Greece for a storm event which occurred in February 2013. The catchment is divided into three friction zones and unit hydrographs of 15 and 30 min are produced. The infiltration process is simulated by the empirical Kostiakov equation and the Green-Ampt model. The results from the implementation of the proposed hybrid method are compared with recorded data at the hydrometric station at the outlet of the catchment and the results derived from the fully hydrodynamic model FLOW-R2D. It is concluded that for the case studied, the proposed hybrid method produces results close to those of the fully hydrodynamic simulation at substantially shorter computational time. This finding, if further verified in a variety of case studies, can be useful in devising effective hybrid tools for the two-dimensional flood simulations, which are lead to accurate and considerably faster results than those achieved by the fully hydrodynamic simulations.
Baurle, R. A.
2015-01-01
Steady-state and scale-resolving simulations have been performed for flow in and around a model scramjet combustor flameholder. The cases simulated corresponded to those used to examine this flowfield experimentally using particle image velocimetry. A variety of turbulence models were used for the steady-state Reynolds-averaged simulations which included both linear and non-linear eddy viscosity models. The scale-resolving simulations used a hybrid Reynolds-averaged / large eddy simulation strategy that is designed to be a large eddy simulation everywhere except in the inner portion (log layer and below) of the boundary layer. Hence, this formulation can be regarded as a wall-modeled large eddy simulation. This effort was undertaken to formally assess the performance of the hybrid Reynolds-averaged / large eddy simulation modeling approach in a flowfield of interest to the scramjet research community. The numerical errors were quantified for both the steady-state and scale-resolving simulations prior to making any claims of predictive accuracy relative to the measurements. The steady-state Reynolds-averaged results showed a high degree of variability when comparing the predictions obtained from each turbulence model, with the non-linear eddy viscosity model (an explicit algebraic stress model) providing the most accurate prediction of the measured values. The hybrid Reynolds-averaged/large eddy simulation results were carefully scrutinized to ensure that even the coarsest grid had an acceptable level of resolution for large eddy simulation, and that the time-averaged statistics were acceptably accurate. The autocorrelation and its Fourier transform were the primary tools used for this assessment. The statistics extracted from the hybrid simulation strategy proved to be more accurate than the Reynolds-averaged results obtained using the linear eddy viscosity models. However, there was no predictive improvement noted over the results obtained from the explicit
Reactor Subsystem Simulation for Nuclear Hybrid Energy Systems
Energy Technology Data Exchange (ETDEWEB)
Shannon Bragg-Sitton; J. Michael Doster; Alan Rominger
2012-09-01
Preliminary system models have been developed by Idaho National Laboratory researchers and are currently being enhanced to assess integrated system performance given multiple sources (e.g., nuclear + wind) and multiple applications (i.e., electricity + process heat). Initial efforts to integrate a Fortran-based simulation of a small modular reactor (SMR) with the balance of plant model have been completed in FY12. This initial effort takes advantage of an existing SMR model developed at North Carolina State University to provide initial integrated system simulation for a relatively low cost. The SMR subsystem simulation details are discussed in this report.
Coupling Chemical Kinetics and Flashes in Reactive, Thermal and Compositional Reservoir Simulation
DEFF Research Database (Denmark)
Kristensen, Morten Rode; Gerritsen, Margot G.; Thomsen, Per Grove
2007-01-01
of convergence and error test failures by more than 50% compared to direct integration without the new algorithm. To facilitate the algorithmic development we construct a virtual kinetic cell model. We use implicit one-step ESDIRK (Explicit Singly Diagonal Implicit Runge-Kutta) methods for integration......Phase changes are known to cause convergence problems for integration of stiff kinetics in thermal and compositional reservoir simulations. We propose an algorithm for detection and location of phase changes based on discrete event system theory. The algorithm provides a robust way for handling...... the switching of variables and equations required when the number of phases changes. We extend the method to handle full phase equilibrium described by an equation of state. Experiments show that the new algorithm improves the robustness of the integration process near phase boundaries by lowering the number...
Goh, Yang Miang; Askar Ali, Mohamed Jawad
2016-08-01
One of the key challenges in improving construction safety and health is the management of safety behavior. From a system point of view, workers work unsafely due to system level issues such as poor safety culture, excessive production pressure, inadequate allocation of resources and time and lack of training. These systemic issues should be eradicated or minimized during planning. However, there is a lack of detailed planning tools to help managers assess the impact of their upstream decisions on worker safety behavior. Even though simulation had been used in construction planning, the review conducted in this study showed that construction safety management research had not been exploiting the potential of simulation techniques. Thus, a hybrid simulation framework is proposed to facilitate integration of safety management considerations into construction activity simulation. The hybrid framework consists of discrete event simulation (DES) as the core, but heterogeneous, interactive and intelligent (able to make decisions) agents replace traditional entities and resources. In addition, some of the cognitive processes and physiological aspects of agents are captured using system dynamics (SD) approach. The combination of DES, agent-based simulation (ABS) and SD allows a more "natural" representation of the complex dynamics in construction activities. The proposed hybrid framework was demonstrated using a hypothetical case study. In addition, due to the lack of application of factorial experiment approach in safety management simulation, the case study demonstrated sensitivity analysis and factorial experiment to guide future research. Copyright © 2015 Elsevier Ltd. All rights reserved.
Logic hybrid simulation-optimization algorithm for distillation design
Caballero Suárez, José Antonio
2014-01-01
In this paper, we propose a novel algorithm for the rigorous design of distillation columns that integrates a process simulator in a generalized disjunctive programming formulation. The optimal distillation column, or column sequence, is obtained by selecting, for each column section, among a set of column sections with different number of theoretical trays. The selection of thermodynamic models, properties estimation etc., are all in the simulation environment. All the numerical issues relat...
Simulating Growth Kinetics in a Data-Parallel 3D Lattice Photobioreactor
Directory of Open Access Journals (Sweden)
A. V. Husselmann
2013-01-01
Full Text Available Though there have been many attempts to address growth kinetics in algal photobioreactors, surprisingly little have attempted an agent-based modelling (ABM approach. ABM has been heralded as a method of practical scientific inquiry into systems of a complex nature and has been applied liberally in a range of disciplines including ecology, physics, social science, and microbiology with special emphasis on pathogenic bacterial growth. We bring together agent-based simulation with the Photosynthetic Factory (PSF model, as well as certain key bioreactor characteristics in a visual 3D, parallel computing fashion. Despite being at small scale, the simulation gives excellent visual cues on the dynamics of such a reactor, and we further investigate the model in a variety of ways. Our parallel implementation on graphical processing units of the simulation provides key advantages, which we also briefly discuss. We also provide some performance data, along with particular effort in visualisation, using volumetric and isosurface rendering.
International Nuclear Information System (INIS)
Montoya, M.; Rojas, J.; Saettone, E.
2007-01-01
The mass and kinetic energy distribution of nuclear fragments from the thermal neutron-induced fission of 235 U have been studied using a Monte Carlo simulation. Besides reproducing the pronounced broadening on the standard deviation of the final fragment kinetic energy distribution (σ e (m)) around the mass number m = 109, our simulation also produces a second broadening around m = 125 that is in agreement with the experimental data obtained by Belhafaf et al. These results are a consequence of the characteristics of the neutron emission, the variation in the primary fragment mean kinetic energy, and the yield as a function of the mass. (Author)
Energy Technology Data Exchange (ETDEWEB)
Montoya, M.; Rojas, J. [Instituto Peruano de Energia Nuclear, Av. Canada 1470, Lima 41 (Peru); Saettone, E. [Facultad de Ciencias, Universidad Nacional de lngenieria, Av. Tupac Amaru 210, Apartado 31-139, Lima (Peru)
2007-07-01
The mass and kinetic energy distribution of nuclear fragments from the thermal neutron-induced fission of {sup 235}U have been studied using a Monte Carlo simulation. Besides reproducing the pronounced broadening on the standard deviation of the final fragment kinetic energy distribution ({sigma}{sub e}(m)) around the mass number m = 109, our simulation also produces a second broadening around m = 125 that is in agreement with the experimental data obtained by Belhafaf et al. These results are a consequence of the characteristics of the neutron emission, the variation in the primary fragment mean kinetic energy, and the yield as a function of the mass. (Author)
Modeling and Simulation of Renewable Hybrid Power System using Matlab Simulink Environment
Directory of Open Access Journals (Sweden)
Cristian Dragoş Dumitru
2010-12-01
Full Text Available The paper presents the modeling of a solar-wind-hydroelectric hybrid system in Matlab/Simulink environment. The application is useful for analysis and simulation of a real hybrid solar-wind-hydroelectric system connected to a public grid. Application is built on modular architecture to facilitate easy study of each component module influence. Blocks like wind model, solar model, hydroelectric model, energy conversion and load are implemented and the results of simulation are also presented. As an example, one of the most important studies is the behavior of hybrid system which allows employing renewable and variable in time energy sources while providing a continuous supply. Application represents a useful tool in research activity and also in teaching
Quasi-Static Single-Component Hybrid Simulation of a Composite Structure with Multi-Axis Control
DEFF Research Database (Denmark)
Høgh, J.; Waldbjørn, J.; Wittrup-Schmidt, J.
2015-01-01
This paper presents a quasi-static hybrid simulation performed on a single component structure. Hybrid simulation is a substructural technique, where a structure is divided into two sections: a numerical section of the main structure and a physical experiment of the remainder. In previous cases...
Study on driver model for hybrid truck based on driving simulator experimental results
Directory of Open Access Journals (Sweden)
Dam Hoang Phuc
2018-04-01
Full Text Available In this paper, a proposed car-following driver model taking into account some features of both the compensatory and anticipatory model representing the human pedal operation has been verified by driving simulator experiments with several real drivers. The comparison between computer simulations performed by determined model parameters with the experimental results confirm the correctness of this mathematical driver model and identified model parameters. Then the driver model is joined to a hybrid vehicle dynamics model and the moderate car following maneuver simulations with various driver parameters are conducted to investigate influences of driver parameters on vehicle dynamics response and fuel economy. Finally, major driver parameters involved in the longitudinal control of drivers are clarified. Keywords: Driver model, Driver-vehicle closed-loop system, Car Following, Driving simulator/hybrid electric vehicle (B1
Elbow helical axes of motion are not the same in physiologic and kinetic joint simulators.
Muriuki, Muturi G; Mohagheh-Motlagh, Amin; Smolinski, Patrick J; Miller, Mark Carl
2012-08-31
Physiologic and kinetic joint simulators have been widely used for investigations of joint mechanics. The two types of simulator differ in the way joint motion is achieved; through prescribed motions and/or forces in kinetic joint simulators and by tendon loads in physiologic joint simulators. These two testing modalities have produced important insights, as in elucidating the importance of soft tissue structures to joint stability. However, the equivalence of the modalities has not been tested. This study sequentially tested five cadaveric elbows using both a physiologic simulator and a robot/6DOF system. Using position data from markers on the humerus and ulna, we calculated and compared the helical axes of motion of the specimens as the elbows were flexed from full extension. Six step size increments were used in the helical axis calculation. Marker position data at each test's full extension and full flexion point were also used to calculate a datum (overall) helical axis. The angles between the datum axis and step-wise movements were computed and stored. Increasing step size monotonically decreased the variability and the average conical angle encompassing the helical axes; a repeated measures ANOVA using test type (robot or physiologic simulator) and step size found that both type and step caused statistically significant differences (p<0.001). The large changes in helical axis angle observed for small changes in elbow flexion angle, especially in the robot tests, are a caveat for investigators using similar control algorithms. Controllers may need to include increased joint compliance and/or C(1) continuity to reduce variability. Copyright © 2012 Elsevier Ltd. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Rosa, Faena Machado Leite [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Felix, Juliana; Araujo, Henrique Peres; Monteiro, Magali [UNESP, Araraquara, SP (Brazil). Faculdade de Ciencias Farmaceuticas. Dept. de Alimentos e Nutricao; Padula, Marisa [Instituto de Tecnologia de Alimentos (ITAL), Campinas, SP (Brazil). Centro de Tecnologia de Embalagem; Manzoli, Jose Eduardo [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Universidade Sao Judas Tadeu (USJT), Sao Paulo, SP (Brazil)], E-mail: jmanzoli@ipen.br
2007-07-01
Migration of low molecular mass compounds (LMMC), such as monomers and additives, from plastic packaging into food simulants is a very important issue, concerning public health and chemical contamination of foods. Sterilization of food packaging materials with ionizing radiation is considered an alternative to other sterilization methods, but when polymers are irradiated, LMMC may be formed, as radiolysis products. According to the Brazilian legislation, specific migration tests, such as those of LMMC from packaging into simulants, should be carried out at certain temperature and time, depending on the real conditions of contact. In this work, multilayer flexible films with polyamide 6 (PA-6), used for meat foodstuffs, were studied. The {epsilon}-caprolactam (PA-6 monomer) specific migration into acetic acid 3% simulant at 40 deg C during 10 days and at 100 deg C during 30 minutes was performed. The initial monomer level in the irradiated and non irradiated PA-6 films was quantified by high resolution gas chromatography (HRGC). Radiation doses were 3 and 7 kGy. {epsilon}-caprolactam specific migration was carried out only with non irradiated films. The results showed that radiation causes a significant change in the monomer level, up or down, depending on the multilayer film type. The kinetic of the {epsilon}-caprolactam migration at both temperatures, 40 and 100 deg C was clearly explained by the numerical simulation, combining an Arrhenius equation with the Fick's second law, although this kinetic was not experimentally studied. This simulation allowed to predict diffusion parameters estimates, like diffusion coefficients and activation energies of {epsilon}-caprolactam in the films or simulant. (author)
ε-Caprolactam migration from irradiated PA-6 food packaging: kinetic simulation and measurement
International Nuclear Information System (INIS)
Rosa, Faena Machado Leite; Felix, Juliana; Araujo, Henrique Peres; Monteiro, Magali
2007-01-01
Migration of low molecular mass compounds (LMMC), such as monomers and additives, from plastic packaging into food simulants is a very important issue, concerning public health and chemical contamination of foods. Sterilization of food packaging materials with ionizing radiation is considered an alternative to other sterilization methods, but when polymers are irradiated, LMMC may be formed, as radiolysis products. According to the Brazilian legislation, specific migration tests, such as those of LMMC from packaging into simulants, should be carried out at certain temperature and time, depending on the real conditions of contact. In this work, multilayer flexible films with polyamide 6 (PA-6), used for meat foodstuffs, were studied. The ε-caprolactam (PA-6 monomer) specific migration into acetic acid 3% simulant at 40 deg C during 10 days and at 100 deg C during 30 minutes was performed. The initial monomer level in the irradiated and non irradiated PA-6 films was quantified by high resolution gas chromatography (HRGC). Radiation doses were 3 and 7 kGy. ε-caprolactam specific migration was carried out only with non irradiated films. The results showed that radiation causes a significant change in the monomer level, up or down, depending on the multilayer film type. The kinetic of the ε-caprolactam migration at both temperatures, 40 and 100 deg C was clearly explained by the numerical simulation, combining an Arrhenius equation with the Fick's second law, although this kinetic was not experimentally studied. This simulation allowed to predict diffusion parameters estimates, like diffusion coefficients and activation energies of ε-caprolactam in the films or simulant. (author)
Czech Academy of Sciences Publication Activity Database
Trávníček, Pavel; Hellinger, Petr; Schriver, D.
2007-01-01
Roč. 34, č. 5 (2007), L05104/1-L05104/5 ISSN 0094-8276 R&D Projects: GA ČR GA205/05/1011 Institutional research plan: CEZ:AV0Z30420517 Keywords : Global simulations * Mercury's magnetosphere * solar wind * hybrid simulations * ion drift driven rings Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 2.744, year: 2007
Microcanonical and hybrid simulations of lattice quantum chromodynamics with dynamical fermions
International Nuclear Information System (INIS)
Sinclair, D.K.
1986-10-01
Lattice QCD is simulated using Microcanonical and Hybrid (Micro-canonical/Langevin) methods to facilitate the inclusion of dynamical fermions (quarks). We report on simulations with 4 flavors of light dynamical quarks on a 10 3 x 6 lattice to study the finite temperature deconfinement/chiral transition which should be observable in relativistic heavy ion collisions, as a function of quark mass. A first order transition is observed at large mass, weakens at intermediate mass and strengthens for very small quark mass
Almudallal, Ahmad M.; Mercer, J. I.; Whitehead, J. P.; Plumer, M. L.; van Ek, J.
2018-05-01
A hybrid Landau Lifshitz Gilbert/kinetic Monte Carlo algorithm is used to simulate experimental magnetic hysteresis loops for dual layer exchange coupled composite media. The calculation of the rate coefficients and difficulties arising from low energy barriers, a fundamental problem of the kinetic Monte Carlo method, are discussed and the methodology used to treat them in the present work is described. The results from simulations are compared with experimental vibrating sample magnetometer measurements on dual layer CoPtCrB/CoPtCrSiO media and a quantitative relationship between the thickness of the exchange control layer separating the layers and the effective exchange constant between the layers is obtained. Estimates of the energy barriers separating magnetically reversed states of the individual grains in zero applied field as well as the saturation field at sweep rates relevant to the bit write speeds in magnetic recording are also presented. The significance of this comparison between simulations and experiment and the estimates of the material parameters obtained from it are discussed in relation to optimizing the performance of magnetic storage media.
A survey of electric and hybrid vehicles simulation programs. Volume 2: Questionnaire responses
Bevan, J.; Heimburger, D. A.; Metcalfe, M. A.
1978-01-01
The data received in a survey conducted within the United States to determine the extent of development and capabilities of automotive performance simulation programs suitable for electric and hybrid vehicle studies are presented. The survey was conducted for the Department of Energy by NASA's Jet Propulsion Laboratory. Volume 1 of this report summarizes and discusses the results contained in Volume 2.
Dynamic Performance Comparison for MPPT-PV Systems using Hybrid Pspice/Matlab Simulation
Aouchiche, N.; Becherif, M.; HadjArab, A.; Aitcheikh, M. S.; Ramadan, H. S.; Cheknane, A.
2016-10-01
The power generated by solar photovoltaic (PV) module depends on the surrounding irradiance and temperature. This paper presents a hybrid Matlab™/Pspice™ simulation model of PV system, combined with Cadence software SLPS. The hybridization is performed in order to gain the advantages of both simulation tools such as accuracy and efficiency in both Pspice electronic circuit and Matlab™ mathematical modelling respectively. For this purpose, the PV panel and the boost converter are developed using Pspice™ and hybridized with the mathematical Matlab™ model of maximum power point method controller (MPPT) through SLPS. The main objective is verify the significance of using the proposed hybrid simulation techniques in comparing the different MPPT algorithms such as the perturbation and observation (P&O), incremental of conductance (Inc-Cond) and counter reaction voltage using pilot cell (Pilot-Cell). Various simulations are performed under different atmospheric conditions in order to evaluate the dynamic behaviour for the system under study in terms of stability, efficiency and rapidity.
A Hybrid Three Layer Architecture for Fire Agent Management in Rescue Simulation Environment
Directory of Open Access Journals (Sweden)
Alborz Geramifard
2008-11-01
Full Text Available This paper presents a new architecture called FAIS for imple- menting intelligent agents cooperating in a special Multi Agent environ- ment, namely the RoboCup Rescue Simulation System. This is a layered architecture which is customized for solving fire extinguishing problem. Structural decision making algorithms are combined with heuristic ones in this model, so it's a hybrid architecture.
A Hybrid Three Layer Architecture for Fire Agent Management in Rescue Simulation Environment
Directory of Open Access Journals (Sweden)
Alborz Geramifard
2005-06-01
Full Text Available This paper presents a new architecture called FAIS for implementing intelligent agents cooperating in a special Multi Agent environment, namely the RoboCup Rescue Simulation System. This is a layered architecture which is customized for solving fire extinguishing problem. Structural decision making algorithms are combined with heuristic ones in this model, so it's a hybrid architecture.
Advanced hybrid transient stability and EMT simulation for VSC-HVDC systems
Van Der Meer, A.A.; Gibescu, M.; Van Der Meijden, M.A.M.M.; Kling, W.L.; Ferreira, J.A.
2015-01-01
This paper deals with advanced hybrid transient stability and electromagnetic-transient (EMT) simulation of combined ac/dc power systems containing large amounts of renewable energy sources interfaced through voltage-source converter-high-voltage direct current (VSC-HVDC). The concerning transient
DEFF Research Database (Denmark)
Riaz, M. Tahir; Gutierrez Lopez, Jose Manuel; Pedersen, Jens Myrup
2011-01-01
The paper presents a hybrid Genetic and Simulated Annealing algorithm for implementing Chordal Ring structure in optical backbone network. In recent years, topologies based on regular graph structures gained a lot of interest due to their good communication properties for physical topology of the...
International Nuclear Information System (INIS)
Dum, C.T.
1990-01-01
The electron beam-plasma instability is analyzed in particle simulation experiments, starting with a beam of small velocity spread. The dispersion relation is solved for snapshots of the actual evolving electron distribution function, rather than for the usual models consisting of Maxwellians. As the beam broadens, the analysis shows a transition from reactive beam modes, with frequencies extending much below the plasma frequency ω e , to kinetic instability of Langmuir waves, ω∼ω e , which is in agreement with the frequencies and growth rates observed in the simulation. Beam evolution is also in agreement with quasi-linear theory, except at the end of the reactive phase when trapping of beam electrons is seen. Although the spectrum temporarily narrows at this stage, there are, in contrast to previous simulations, still many modes present. the system then can proceed to a kinetic phase in which quasi-linear theory is again applicable. This stage is identical with the evolution starting from a gentle broad beam, except that wave levels are several times higher. With higher wave levels, mode coupling effects are also more prominent, but are still unable to prevent plateau formation. In contrast to the Langmuir wave regime, the reactive broadband wave regime lasts only for a relatively short period. In the electron foreshock it could only persist if a narrow beam or a sharp cutoff feature were maintained by continued beam injection and the time-of-flight mechanism
International Nuclear Information System (INIS)
Neumann, Martin; Zoppi, Marco
2002-01-01
We have performed extensive path integral Monte Carlo simulations of liquid and solid neon, in order to derive the kinetic energy as well as the single-particle and pair distribution functions of neon atoms in the condensed phases. From the single-particle distribution function n(r) one can derive the momentum distribution and thus obtain an independent estimate of the kinetic energy. The simulations have been carried out using mostly the semiempirical HFD-C2 pair potential by Aziz et al. [R. A. Aziz, W. J. Meath, and A. R. Allnatt, Chem. Phys. 79, 295 (1983)], but, in a few cases, we have also used the Lennard-Jones potential. The differences between the potentials, as measured by the properties investigated, are not very large, especially when compared with the actual precision of the experimental data. The simulation results have been compared with all the experimental information that is available from neutron scattering. The overall agreement with the experiments is very good
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.
International Nuclear Information System (INIS)
Ruopp, A; Ruprecht, A; Riedelbauch, S; Arnaud, G; Hamad, I
2014-01-01
The development of a hydro-kinetic prototype was shown including the compound structure, guide vanes, runner blades and a draft tube section with a steeply sloping, short spoiler. The design process of the hydrodynamic layout was split into three major steps. First the compound and the draft tube section was designed and the best operating point was identified using porous media as replacement for the guide vane and runner section (step one). The best operating point and the volume flux as well as the pressure drop was identified and used for the design of the guide vane section and the runner section. Both were designed and simulated independently (step two). In step three, all parts were merged in stationary simulation runs detecting peak power and operational bandwidth. In addition, the full scale demonstrator was installed in August 2010 and measured in the St. Lawrence River in Quebec supporting the average inflow velocity using ADCP (Acoustic Doppler Current Profiler) and the generator power output over the variable rotational speed. Simulation data and measurements are in good agreement. Thus, the presented approach is a suitable way in designing a hydro kinetic turbine
Hybrid Large-Eddy/Reynolds-Averaged Simulation of a Supersonic Cavity Using VULCAN
Quinlan, Jesse; McDaniel, James; Baurle, Robert A.
2013-01-01
Simulations of a supersonic recessed-cavity flow are performed using a hybrid large-eddy/Reynolds-averaged simulation approach utilizing an inflow turbulence recycling procedure and hybridized inviscid flux scheme. Calorically perfect air enters a three-dimensional domain at a free stream Mach number of 2.92. Simulations are performed to assess grid sensitivity of the solution, efficacy of the turbulence recycling, and the effect of the shock sensor used with the hybridized inviscid flux scheme. Analysis of the turbulent boundary layer upstream of the rearward-facing step for each case indicates excellent agreement with theoretical predictions. Mean velocity and pressure results are compared to Reynolds-averaged simulations and experimental data for each case and indicate good agreement on the finest grid. Simulations are repeated on a coarsened grid, and results indicate strong grid density sensitivity. Simulations are performed with and without inflow turbulence recycling on the coarse grid to isolate the effect of the recycling procedure, which is demonstrably critical to capturing the relevant shear layer dynamics. Shock sensor formulations of Ducros and Larsson are found to predict mean flow statistics equally well.
Construction of a kinetics model for liquid-solid transitions built from atomistic simulations
Benedict, Lorin; Zepeda-Ruiz, Luis; Haxhimali, Tomorr; Hamel, Sebastien; Sadigh, Babak; Chernov, Alexander; Belof, Jonathan
We discuss work in progress towards a kinetics model for dynamically-driven liquid-solid transitions built from MD simulations. The growth of solid particles within a liquid is studied for a range of conditions, and careful attention is paid to the construction of an accurate multi-phase (equilibrium) equation of state for the system under consideration, in order to provide a framework upon which the non-equilibrium physics is based. His work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Lawrence Livermore National Security, LLC.
Directory of Open Access Journals (Sweden)
Kecheng Yang
Full Text Available Sampling enrichment toward a target state, an analogue of the improvement of sampling efficiency (SE, is critical in both the refinement of protein structures and the generation of near-native structure ensembles for the exploration of structure-function relationships. We developed a hybrid molecular dynamics (MD-Monte Carlo (MC approach to enrich the sampling toward the target structures. In this approach, the higher SE is achieved by perturbing the conventional MD simulations with a MC structure-acceptance judgment, which is based on the coincidence degree of small angle x-ray scattering (SAXS intensity profiles between the simulation structures and the target structure. We found that the hybrid simulations could significantly improve SE by making the top-ranked models much closer to the target structures both in the secondary and tertiary structures. Specifically, for the 20 mono-residue peptides, when the initial structures had the root-mean-squared deviation (RMSD from the target structure smaller than 7 Å, the hybrid MD-MC simulations afforded, on average, 0.83 Å and 1.73 Å in RMSD closer to the target than the parallel MD simulations at 310K and 370K, respectively. Meanwhile, the average SE values are also increased by 13.2% and 15.7%. The enrichment of sampling becomes more significant when the target states are gradually detectable in the MD-MC simulations in comparison with the parallel MD simulations, and provide >200% improvement in SE. We also performed a test of the hybrid MD-MC approach in the real protein system, the results showed that the SE for 3 out of 5 real proteins are improved. Overall, this work presents an efficient way of utilizing solution SAXS to improve protein structure prediction and refinement, as well as the generation of near native structures for function annotation.
Mollica, Luca; Theret, Isabelle; Antoine, Mathias; Perron-Sierra, Françoise; Charton, Yves; Fourquez, Jean-Marie; Wierzbicki, Michel; Boutin, Jean A; Ferry, Gilles; Decherchi, Sergio; Bottegoni, Giovanni; Ducrot, Pierre; Cavalli, Andrea
2016-08-11
Ligand-target residence time is emerging as a key drug discovery parameter because it can reliably predict drug efficacy in vivo. Experimental approaches to binding and unbinding kinetics are nowadays available, but we still lack reliable computational tools for predicting kinetics and residence time. Most attempts have been based on brute-force molecular dynamics (MD) simulations, which are CPU-demanding and not yet particularly accurate. We recently reported a new scaled-MD-based protocol, which showed potential for residence time prediction in drug discovery. Here, we further challenged our procedure's predictive ability by applying our methodology to a series of glucokinase activators that could be useful for treating type 2 diabetes mellitus. We combined scaled MD with experimental kinetics measurements and X-ray crystallography, promptly checking the protocol's reliability by directly comparing computational predictions and experimental measures. The good agreement highlights the potential of our scaled-MD-based approach as an innovative method for computationally estimating and predicting drug residence times.
International Nuclear Information System (INIS)
Silaev, M.M.; Bugaenko, L.T.
1992-01-01
The paper reports on the development of the kinetics of radiation hydroxymethylation and hydroxypropylation chain processes relating to aliphatic saturated alcohols in the γ-radiolysis of the alcohol-unsaturated compound systems to give 1,2- and 1,4-diols respectively. These processes were simulated mathematically. The kinetic curves computed are in good agreement with the experimental dependences. The kinetic parameters of the processes, including the rate constants for the addition of α-hydroxyalkyl radicals from the saturated alcohols to the double bond of the unsaturated component, viz formaldehyde or 2-propene-1-ol in the systems, were estimated. The constants (in dm 3 /mol.s) for the saturated alcohol-formaldehyde systems incorporating ethanol as the saturated alcohol were found to be (1.5±0.3).10 4 at 413 K and (2.1±0.5).10 4 at 443K; incorporating 1-propanol- (6.0±1.3).10 3 at 413 K; for the saturated alcohol-2-propene-1-ol systems incorporating methanol, ethanol, 1- and 2-propanol-(2.5±0.3).10 4 , (6.5±0.9).10 4 , (2.7±0.4).10 4 and (1.0±0.1).10 5 , respectively, at 433 K. (author)
Fully kinetic simulation of ion acoustic and dust-ion acoustic waves
International Nuclear Information System (INIS)
Hosseini Jenab, S. M.; Kourakis, I.; Abbasi, H.
2011-01-01
A series of numerical simulations is presented, based on a recurrence-free Vlasov kinetic model using kinetic phase point trajectories. All plasma components are modeled kinetically via a Vlasov evolution equation, then coupled through Poisson's equation. The dynamics of ion acoustic waves in an electron-ion and in a dusty (electron-ion-dust) plasma configuration are investigated, focusing on wave decay due to Landau damping and, in particular, on the parametric dependence of the damping rate on the dust concentration and on the electron-to-ion temperature ratio. In the absence of dust, the occurrence of damping was observed, as expected, and its dependence to the relative magnitude of the electron vs ion temperature(s) was investigated. When present, the dust component influences the charge balance, enabling dust-ion acoustic waves to survive Landau damping even in the extreme regime where T e ≅ T i . The Landau damping rate is shown to be minimized for a strong dust concentration or/and for a high value of the electron-to-ion temperature ratio. Our results confirm earlier theoretical considerations and contribute to the interpretation of experimental observations of dust-ion acoustic wave characteristics.
Numerical simulations of subcritical reactor kinetics in thermal hydraulic transient phases
Energy Technology Data Exchange (ETDEWEB)
Yoo, J; Park, W S [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)
1999-12-31
A subcritical reactor driven by a linear proton accelerator has been considered as a nuclear waste incinerator at Korea Atomic Energy Research Institute (KAERI). Since the multiplication factor of a subcritical reactor is less than unity, to compensate exponentially decreasing fission neutrons, external neutrons form spallation reactions are essentially required for operating the reactor in its steady state. Furthermore, the profile of accelerator beam currents is very important in controlling a subcritical reactor, because the reactor power varies in accordance to the profile of external neutrons. We have developed a code system to find numerical solutions of reactor kinetics equations, which are the simplest dynamic model for controlling reactors. In a due course of our previous numerical study of point kinetics equations for critical reactors, however, we learned that the same code system can be used in studying dynamic behavior of the subcritical reactor. Our major motivation of this paper is to investigate responses of subcritical reactors for small changes in thermal hydraulic parameters. Building a thermal hydraulic model for the subcritical reactor dynamics, we performed numerical simulations for dynamic responses of the reactor based on point kinetics equations with a source term. Linearizing a set of coupled differential equations for reactor responses, we focus our research interest on dynamic responses of the reactor to variations of the thermal hydraulic parameters in transient phases. 5 refs., 8 figs. (Author)
Numerical simulations of subcritical reactor kinetics in thermal hydraulic transient phases
Energy Technology Data Exchange (ETDEWEB)
Yoo, J.; Park, W. S. [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)
1998-12-31
A subcritical reactor driven by a linear proton accelerator has been considered as a nuclear waste incinerator at Korea Atomic Energy Research Institute (KAERI). Since the multiplication factor of a subcritical reactor is less than unity, to compensate exponentially decreasing fission neutrons, external neutrons form spallation reactions are essentially required for operating the reactor in its steady state. Furthermore, the profile of accelerator beam currents is very important in controlling a subcritical reactor, because the reactor power varies in accordance to the profile of external neutrons. We have developed a code system to find numerical solutions of reactor kinetics equations, which are the simplest dynamic model for controlling reactors. In a due course of our previous numerical study of point kinetics equations for critical reactors, however, we learned that the same code system can be used in studying dynamic behavior of the subcritical reactor. Our major motivation of this paper is to investigate responses of subcritical reactors for small changes in thermal hydraulic parameters. Building a thermal hydraulic model for the subcritical reactor dynamics, we performed numerical simulations for dynamic responses of the reactor based on point kinetics equations with a source term. Linearizing a set of coupled differential equations for reactor responses, we focus our research interest on dynamic responses of the reactor to variations of the thermal hydraulic parameters in transient phases. 5 refs., 8 figs. (Author)
Nascimento, Denis W S; de Moura, Márcia R; Mattoso, Luiz H C; Aouada, Fauze A
2017-01-01
In this paper, series of novel nanocomposite hydrogels based on polyacrylamide (PAAm), carboxymethylcellulose (CMC) and nanoclay were synthesized. Hydrophilic, kinetic, spectroscopic and morphological properties were investigated as function of their constituents. Spectroscopic properties confirmed the obtaining of the nanocomposites. It was also observed that the nanocomposites have walls of pores with a more rugged morphology compared with the morphology of the hydrogel without clay, contributing to repel the water molecules. Besides, the results showed that the velocity and quantity of water uptake may be controlled by adjusting of matrix rigidity, i.e., nanoclay content into polymeric matrix. This behavior is required to future application in agriculture fields, specifically as carrier vehicle in controlled release of agrochemicals. Thus, these nanocomposites have technological application.
International Nuclear Information System (INIS)
Kıyan, Metin; Bingöl, Ekin; Melikoğlu, Mehmet; Albostan, Ayhan
2013-01-01
Highlights: • Matlab/Simulink modelling of a solar hybrid greenhouse. • Estimation of greenhouse gas emission reductions. • Feasibility and cost analysis of the system. - Abstract: Solar energy is a major renewable energy source and hybrid solar systems are gaining increased academic and industrial attention due to the unique advantages they offer. In this paper, a mathematical model has been developed to investigate the thermal behavior of a greenhouse heated by a hybrid solar collector system. This hybrid system contains an evacuated tube solar heat collector unit, an auxiliary fossil fuel heating unit, a hot water storage unit, control and piping units. A Matlab/Simulink based model and software has been developed to predict the storage water temperature, greenhouse indoor temperature and the amount of auxiliary fuel, as a function of various design parameters of the greenhouse such as location, dimensions, and meteorological data of the region. As a case study, a greenhouse located in Şanlıurfa/Turkey has been simulated based on recent meteorological data and aforementioned hybrid system. The results of simulations performed on an annual basis indicate that revising the existing fossil fuel system with the proposed hybrid system, is economically feasible for most cases, however it requires a slightly longer payback period than expected. On the other hand, by reducing the greenhouse gas emissions significantly, it has a considerable positive environmental impact. The developed dynamic simulation method can be further used for designing heating systems for various solar greenhouses and optimizing the solar collector and thermal storage sizes
Hybrid Building Performance Simulation Models for Industrial Energy Efficiency Applications
Directory of Open Access Journals (Sweden)
Peter Smolek
2018-06-01
Full Text Available In the challenge of achieving environmental sustainability, industrial production plants, as large contributors to the overall energy demand of a country, are prime candidates for applying energy efficiency measures. A modelling approach using cubes is used to decompose a production facility into manageable modules. All aspects of the facility are considered, classified into the building, energy system, production and logistics. This approach leads to specific challenges for building performance simulations since all parts of the facility are highly interconnected. To meet this challenge, models for the building, thermal zones, energy converters and energy grids are presented and the interfaces to the production and logistics equipment are illustrated. The advantages and limitations of the chosen approach are discussed. In an example implementation, the feasibility of the approach and models is shown. Different scenarios are simulated to highlight the models and the results are compared.
Energy Technology Data Exchange (ETDEWEB)
Xu, Qiyong; Tian, Ying; Wang, Shen; Ko, Jae Hac, E-mail: jaehacko@pkusz.edu.cn
2015-07-15
Highlights: • Temporary aeration shortened the initial acid inhibition phase for methanogens. • COD decreased faster in the hybrid bioreactor than that in the anaerobic control. • Methane generations from hybrid bioreactors were 133.4 L/kg{sub vs} and 113.2 L/kg{sub vs}. • MSW settlement increased with increasing the frequency of intermittent aeration. - Abstract: Research has been conducted to compare leachate characterization and biogas generation in simulated anaerobic and hybrid bioreactor landfills with typical Chinese municipal solid waste (MSW). Three laboratory-scale reactors, an anaerobic (A1) and two hybrid bioreactors (C1 and C2), were constructed and operated for about 10 months. The hybrid bioreactors were operated in an aerobic–anaerobic mode with different aeration frequencies by providing air into the upper layer of waste. Results showed that the temporary aeration into the upper layer aided methane generation by shortening the initial acidogenic phase because of volatile fatty acids (VFAs) reduction and pH increase. Chemical oxygen demand (COD) decreased faster in the hybrid bioreactors, but the concentrations of ammonia–nitrogen in the hybrid bioreactors were greater than those in the anaerobic control. Methanogenic conditions were established within 75 d and 60 d in C1 and C2, respectively. However, high aeration frequency led to the consumption of organic matters by aerobic degradation and resulted in reducing accumulative methane volume. The temporary aeration enhanced waste settlement and the settlement increased with increasing the frequency of aeration. Methane production was inhibited in the anaerobic control; however, the total methane generations from hybrid bioreactors were 133.4 L/kg{sub vs} and 113.2 L/kg{sub vs}. As for MSW with high content of food waste, leachate recirculation right after aeration stopped was not recommended due to VFA inhibition for methanogens.
Hybrid statistics-simulations based method for atom-counting from ADF STEM images.
De Wael, Annelies; De Backer, Annick; Jones, Lewys; Nellist, Peter D; Van Aert, Sandra
2017-06-01
A hybrid statistics-simulations based method for atom-counting from annular dark field scanning transmission electron microscopy (ADF STEM) images of monotype crystalline nanostructures is presented. Different atom-counting methods already exist for model-like systems. However, the increasing relevance of radiation damage in the study of nanostructures demands a method that allows atom-counting from low dose images with a low signal-to-noise ratio. Therefore, the hybrid method directly includes prior knowledge from image simulations into the existing statistics-based method for atom-counting, and accounts in this manner for possible discrepancies between actual and simulated experimental conditions. It is shown by means of simulations and experiments that this hybrid method outperforms the statistics-based method, especially for low electron doses and small nanoparticles. The analysis of a simulated low dose image of a small nanoparticle suggests that this method allows for far more reliable quantitative analysis of beam-sensitive materials. Copyright © 2017 Elsevier B.V. All rights reserved.
Modeling and Simulation of Multi-scale Environmental Systems with Generalized Hybrid Petri Nets
Directory of Open Access Journals (Sweden)
Mostafa eHerajy
2015-07-01
Full Text Available Predicting and studying the dynamics and properties of environmental systems necessitates the construction and simulation of mathematical models entailing different levels of complexities. Such type of computational experiments often require the combination of discrete and continuous variables as well as processes operating at different time scales. Furthermore, the iterative steps of constructing and analyzing environmental models might involve researchers with different background. Hybrid Petri nets may contribute in overcoming such challenges as they facilitate the implementation of systems integrating discrete and continuous dynamics. Additionally, the visual depiction of model components will inevitably help to bridge the gap between scientists with distinct expertise working on the same problem. Thus, modeling environmental systems with hybrid Petri nets enables the construction of complex processes while keeping the models comprehensible for researchers working on the same project with significantly divergent education path. In this paper we propose the utilization of a special class of hybrid Petri nets, Generalized Hybrid Petri Nets (GHPN, to model and simulate environmental systems exposing processes interacting at different time-scales. GHPN integrate stochastic and deterministic semantics as well as other types of special basic events. Moreover, a case study is presented to illustrate the use of GHPN in constructing and simulating multi-timescale environmental scenarios.
Recovery act. Development of design and simulation tool for hybrid geothermal heat pump system
Energy Technology Data Exchange (ETDEWEB)
Wang, Shaojie [ClimateMaster, Inc., Oklahoma City, OK (United States); Ellis, Dan [ClimateMaster, Inc., Oklahoma City, OK (United States)
2014-05-29
The ground source heat pump (GSHP) system is one of the most energy efficient HVAC technologies in the current market. However, the heat imbalance may degrade the ability of the ground loop heat exchanger (GLHX) to absorb or reject heat. The hybrid GSHP system, which combines a geothermal well field with a supplemental boiler or cooling tower, can balance the loads imposed on the ground loop heat exchangers to minimize its size while retaining superior energy efficiency. This paper presents a recent simulation-based study with an intention to compare multiple common control strategies used in hybrid GSHP systems, including fixed setpoint, outside air reset, load reset, and wetbulb reset. A small office in Oklahoma City conditioned by a hybrid GSHP system was simulated with the latest version of eQUEST 3.7[1]. The simulation results reveal that the hybrid GSHP system has the excellent capability to meet the cooling and heating setpoints during the occupied hours, balance thermal loads on the ground loop, as well as improve the thermal comfort of the occupants with the undersized well field.
A hybrid hydrostatic and non-hydrostatic numerical model for shallow flow simulations
Zhang, Jingxin; Liang, Dongfang; Liu, Hua
2018-05-01
Hydrodynamics of geophysical flows in oceanic shelves, estuaries, and rivers, are often studied by solving shallow water model equations. Although hydrostatic models are accurate and cost efficient for many natural flows, there are situations where the hydrostatic assumption is invalid, whereby a fully hydrodynamic model is necessary to increase simulation accuracy. There is a growing concern about the decrease of the computational cost of non-hydrostatic pressure models to improve the range of their applications in large-scale flows with complex geometries. This study describes a hybrid hydrostatic and non-hydrostatic model to increase the efficiency of simulating shallow water flows. The basic numerical model is a three-dimensional hydrostatic model solved by the finite volume method (FVM) applied to unstructured grids. Herein, a second-order total variation diminishing (TVD) scheme is adopted. Using a predictor-corrector method to calculate the non-hydrostatic pressure, we extended the hydrostatic model to a fully hydrodynamic model. By localising the computational domain in the corrector step for non-hydrostatic pressure calculations, a hybrid model was developed. There was no prior special treatment on mode switching, and the developed numerical codes were highly efficient and robust. The hybrid model is applicable to the simulation of shallow flows when non-hydrostatic pressure is predominant only in the local domain. Beyond the non-hydrostatic domain, the hydrostatic model is still accurate. The applicability of the hybrid method was validated using several study cases.
Chiadamrong, N.; Piyathanavong, V.
2017-12-01
Models that aim to optimize the design of supply chain networks have gained more interest in the supply chain literature. Mixed-integer linear programming and discrete-event simulation are widely used for such an optimization problem. We present a hybrid approach to support decisions for supply chain network design using a combination of analytical and discrete-event simulation models. The proposed approach is based on iterative procedures until the difference between subsequent solutions satisfies the pre-determined termination criteria. The effectiveness of proposed approach is illustrated by an example, which shows closer to optimal results with much faster solving time than the results obtained from the conventional simulation-based optimization model. The efficacy of this proposed hybrid approach is promising and can be applied as a powerful tool in designing a real supply chain network. It also provides the possibility to model and solve more realistic problems, which incorporate dynamism and uncertainty.
A hybrid local/non-local framework for the simulation of damage and fracture
Azdoud, Yan
2014-01-01
Recent advances in non-local continuum models, notably peridynamics, have spurred a paradigm shift in solid mechanics simulation by allowing accurate mathematical representation of singularities and discontinuities. This doctoral work attempts to extend the use of this theory to a community more familiar with local continuum models. In this communication, a coupling strategy - the morphing method -, which bridges local and non-local models, is presented. This thesis employs the morphing method to ease use of the non-local model to represent problems with failure-induced discontinuities. First, we give a quick review of strategies for the simulation of discrete degradation, and suggest a hybrid local/non-local alternative. Second, we present the technical concepts involved in the morphing method and evaluate the quality of the coupling. Third, we develop a numerical tool for the simulation of the hybrid model for fracture and damage and demonstrate its capabilities on numerical model examples
Energy Technology Data Exchange (ETDEWEB)
Ito, Atsushi M., E-mail: ito.atsushi@nifs.ac.jp [National Institute for Fusion Science, 322-6 Oroshi-cho, Toki 509-5292 (Japan); Takayama, Arimichi; Oda, Yasuhiro [National Institute for Fusion Science, 322-6 Oroshi-cho, Toki 509-5292 (Japan); Tamura, Tomoyuki; Kobayashi, Ryo; Hattori, Tatsunori; Ogata, Shuji [Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466-8555 (Japan); Ohno, Noriyasu; Kajita, Shin [Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Yajima, Miyuki [National Institute for Fusion Science, 322-6 Oroshi-cho, Toki 509-5292 (Japan); Noiri, Yasuyuki [Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Yoshimoto, Yoshihide [University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan); Saito, Seiki [Kushiro National College of Technology, Kushiro, Hokkaido 084-0916 (Japan); Takamura, Shuichi [Aichi Institute of Technology, 1247 Yachigusa, Yakusa-cho, Toyota 470-0392 (Japan); Murashima, Takahiro [Tohoku University, 6-3, Aramaki-Aza-Aoba, Aoba-Ward, Sendai 980-8578 (Japan); Miyamoto, Mitsutaka [Shimane University, Matsue, Shimane 690-8504 (Japan); Nakamura, Hiroaki [National Institute for Fusion Science, 322-6 Oroshi-cho, Toki 509-5292 (Japan); Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan)
2015-08-15
The generation of tungsten fuzzy nanostructure by exposure to helium plasma is one of the important problems for the use of tungsten material as divertor plates in nuclear fusion reactors. In the present paper, the formation mechanisms of the helium bubble and the tungsten fuzzy nanostructure were investigated by using several simulation methods. We proposed the four-step process which is composed of penetration step, diffusion and agglomeration step, helium bubble growth step, and fuzzy nanostructure formation step. As the fourth step, the formation of the tungsten fuzzy nanostructure was successfully reproduced by newly developed hybrid simulation combining between molecular dynamics and Monte-Carlo method. The formation mechanism of tungsten fuzzy nanostructure observed by the hybrid simulation is that concavity and convexity of the surface are enhanced by the bursting of helium bubbles in the region around the concavity.
Energy Technology Data Exchange (ETDEWEB)
Liukkonen, M.; Hentunen, A.; Kyyrae, J. (Department of Electrical Engineering, Helsinki University of Technology, Espoo (Finland)); Suomela, J. (Department of Automation and Systems, Helsinki University of Technology, Espoo (Finland))
2008-07-01
A method for rapid control prototyping of the series-hybrid transmission system is proposed in this paper. The rapid control prototyping needs simulation submodels from all system components in order to develop supervisory control software. The same simulation models can also be used to optimize the drive train. The target framework for the rapid control prototyping method is the original equipment manufacturer (OEM), where the objective is to build devices from subcontractor's components. The machinery industry, as a target group, uses high power ratings for the creation of motion, which leads to high voltage and current values used in the system. Therefore, prototyping is started with careful simulations. This paper also seeks to create a general idea about the structure of the series-hybrid power transmission and assists the start of the process for designing the supervisory control. (orig.)
Kinetic simulations of neoclassical and anomalous transport processes in helical systems
International Nuclear Information System (INIS)
Sugama, Hideo; Watanabe, Tomohiko; Nunami, Masanori; Satake, Shinsuke; Matsuoka, Seikichi; Tanaka, Kenji
2012-01-01
Drift kinetic and gyrokinetic theories and simulations are powerful means for quantitative predictions of neoclassical and anomalous transport fluxes in helical systems such as the Large Helical Device (LHD). The δf Monte Carlo particle simulation code, FORTEC-3D, is used to predict radial profiles of the neoclassical particle and heat transport fluxes and the radial electric field in helical systems. The radial electric field profiles in the LHD plasmas are calculated from the ambipolarity condition for the neoclassical particle fluxes obtained by the global simulations using the FORTEC-3D code, in which effects of ion or electron finite orbit widths are included. Gyrokinetic Vlasov simulations using the GKV code verify the theoretical prediction that the neoclassical optimization of helical magnetic configuration enhances the zonal flow generation which leads to the reduction of the turbulent heat diffusivity χ i due to the ion temperature gradient (ITG) turbulence. Comparisons between results for the high ion temperature LHD experiment and the gyrokinetic simulations using the GKV-X code show that the χ i profile and the poloidal wave number spectrum of the density fluctuation obtained from the simulations are in reasonable agreements with the experimental results. It is predicted theoretically and confirmed by the linear GKV simulations that the E × B rotation due to the background radial electric field E r can enhance the zonal-flow response to a given source. Thus, in helical systems, the turbulent transport is linked to the neoclassical transport through E r which is determined from the ambipolar condition for neoclassical particle fluxes and influences the zonal flow generation leading to reduction of the turbulent transport. In order to investigate the E r effect on the regulation of the turbulent transport by the zonal flow generation, the flux-tube bundle model is proposed as a new method for multiscale gyrokinetic simulations. (author)
Self-learning kinetic Monte Carlo simulations of Al diffusion in Mg
International Nuclear Information System (INIS)
Nandipati, Giridhar; Govind, Niranjan; Andersen, Amity; Rohatgi, Aashish
2016-01-01
Vacancy-mediated diffusion of an Al atom in the pure Mg matrix is studied using the atomistic, on-lattice self-learning kinetic Monte Carlo (SLKMC) method. Activation barriers for vacancy-Mg and vacancy-Al atom exchange processes are calculated on the fly using the climbing image nudged-elastic-band method and binary Mg–Al modified embedded-atom method interatomic potential. Diffusivities of an Al atom obtained from SLKMC simulations show the same behavior as observed in experimental and theoretical studies available in the literature; that is, an Al atom diffuses faster within the basal plane than along the c-axis. Although the effective activation barriers for an Al atom diffusion from SLKMC simulations are close to experimental and theoretical values, the effective prefactors are lower than those obtained from experiments. We present all the possible vacancy-Mg and vacancy-Al atom exchange processes and their activation barriers identified in SLKMC simulations. A simple mapping scheme to map an HCP lattice onto a simple cubic lattice is described, which enables simulation of the HCP lattice using the on-lattice framework. We also present the pattern recognition scheme which is used in SLKMC simulations to identify the local Al atom configuration around a vacancy. (paper)
Extended pattern recognition scheme for self-learning kinetic Monte Carlo simulations
International Nuclear Information System (INIS)
Shah, Syed Islamuddin; Nandipati, Giridhar; Kara, Abdelkader; Rahman, Talat S
2012-01-01
We report the development of a pattern recognition scheme that takes into account both fcc and hcp adsorption sites in performing self-learning kinetic Monte Carlo (SLKMC-II) simulations on the fcc(111) surface. In this scheme, the local environment of every under-coordinated atom in an island is uniquely identified by grouping fcc sites, hcp sites and top-layer substrate atoms around it into hexagonal rings. As the simulation progresses, all possible processes, including those such as shearing, reptation and concerted gliding, which may involve fcc-fcc, hcp-hcp and fcc-hcp moves are automatically found, and their energetics calculated on the fly. In this article we present the results of applying this new pattern recognition scheme to the self-diffusion of 9-atom islands (M 9 ) on M(111), where M = Cu, Ag or Ni.
Fully-kinetic Ion Simulation of Global Electrostatic Turbulent Transport in C-2U
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.
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.
Atomistic computer simulations of FePt nanoparticles. Thermodynamic and kinetic properties
Energy Technology Data Exchange (ETDEWEB)
Mueller, M.
2007-12-20
In the present dissertation, a hierarchical multiscale approach for modeling FePt nanoparticles by atomistic computer simulations is developed. By describing the interatomic interactions on different levels of sophistication, various time and length scales can be accessed. Methods range from static quantum-mechanic total-energy calculations of small periodic systems to simulations of whole particles over an extended time by using simple lattice Hamiltonians. By employing these methods, the energetic and thermodynamic stability of non-crystalline multiply twinned FePt nanoparticles is investigated. Subsequently, the thermodynamics of the order-disorder transition in FePt nanoparticles is analyzed, including the influence of particle size, composition and modified surface energies by different chemical surroundings. In order to identify processes that reduce or enhance the rate of transformation from the disordered to the ordered state, the kinetics of the ordering transition in FePt nanoparticles is finally investigated by assessing the contributions of surface and volume diffusion. (orig.)
Kinetic energy of solid and liquid para-hydrogen: a path integral Monte Carlo simulation
International Nuclear Information System (INIS)
Zoppi, M.; Neumann, M.
1992-01-01
The translational (center of mass) kinetic energy of solid and liquid para-hydrogen have been recently measured by means of Deep Inelastic Neutron Scattering. We have evaluated the same quantity, in similar thermodynamic conditions, by means of Path Integral Monte Carlo computer simulation, modelling the system as composed of a set of spherical molecules interacting through a pairwise additive Lennard-Jones potential. In spite of the crude approximations on the interaction potential, the agreement is excellent. The pressure was also computed by means of the same simulations. This quantity, compared with the equation of state for solid para-hydrogen given by Driessen and Silvera, gives an agreement of a lesser quality and a negative value for the liquid state. We attribute this discrepancy to the limitations of the Lennard-Jones potential. (orig.)
Efficient kinetic method for fluid simulation beyond the Navier-Stokes equation.
Zhang, Raoyang; Shan, Xiaowen; Chen, Hudong
2006-10-01
We present a further theoretical extension to the kinetic-theory-based formulation of the lattice Boltzmann method of Shan [J. Fluid Mech. 550, 413 (2006)]. In addition to the higher-order projection of the equilibrium distribution function and a sufficiently accurate Gauss-Hermite quadrature in the original formulation, a regularization procedure is introduced in this paper. This procedure ensures a consistent order of accuracy control over the nonequilibrium contributions in the Galerkin sense. Using this formulation, we construct a specific lattice Boltzmann model that accurately incorporates up to third-order hydrodynamic moments. Numerical evidence demonstrates that the extended model overcomes some major defects existing in conventionally known lattice Boltzmann models, so that fluid flows at finite Knudsen number Kn can be more quantitatively simulated. Results from force-driven Poiseuille flow simulations predict the Knudsen's minimum and the asymptotic behavior of flow flux at large Kn.
Kinetic Monte Carlo simulations of three-dimensional self-assembled quantum dot islands
International Nuclear Information System (INIS)
Song Xin; Feng Hao; Liu Yu-Min; Yu Zhong-Yuan; Yin Hao-Zhi
2014-01-01
By three-dimensional kinetic Monte Carlo simulations, the effects of the temperature, the flux rate, the total coverage and the interruption time on the distribution and the number of self-assembled InAs/GaAs (001) quantum dot (QD) islands are studied, which shows that a higher temperature, a lower flux rate and a longer growth time correspond to a better island distribution. The relations between the number of islands and the temperature and the flux rate are also successfully simulated. It is observed that for the total coverage lower than 0.5 ML, the number of islands decreases with the temperature increasing and other growth parameters fixed and the number of islands increases with the flux rate increasing when the deposition is lower than 0.6 ML and the other parameters are fixed. (condensed matter: structural, mechanical, and thermal properties)
Modeling Coronal Mass Ejections with the Multi-Scale Fluid-Kinetic Simulation Suite
International Nuclear Information System (INIS)
Pogorelov, N. V.; Borovikov, S. N.; Wu, S. T.; Yalim, M. S.; Kryukov, I. A.; Colella, P. C.; Van Straalen, B.
2017-01-01
The solar eruptions and interacting solar wind streams are key drivers of geomagnetic storms and various related space weather disturbances that may have hazardous effects on the space-borne and ground-based technological systems as well as on human health. Coronal mass ejections (CMEs) and their interplanetary counterparts, interplanetary CMEs (ICMEs), belong to the strongest disturbances and therefore are of great importance for the space weather predictions. In this paper we show a few examples of how adaptive mesh refinement makes it possible to resolve the complex CME structure and its evolution in time while a CME propagates from the inner boundary to Earth. Simulations are performed with the Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS). (paper)
Martin-Bragado, I.; Castrillo, P.; Jaraiz, M.; Pinacho, R.; Rubio, J. E.; Barbolla, J.; Moroz, V.
2005-09-01
Atomistic process simulation is expected to play an important role for the development of next generations of integrated circuits. This work describes an approach for modeling electric charge effects in a three-dimensional atomistic kinetic Monte Carlo process simulator. The proposed model has been applied to the diffusion of electrically active boron and arsenic atoms in silicon. Several key aspects of the underlying physical mechanisms are discussed: (i) the use of the local Debye length to smooth out the atomistic point-charge distribution, (ii) algorithms to correctly update the charge state in a physically accurate and computationally efficient way, and (iii) an efficient implementation of the drift of charged particles in an electric field. High-concentration effects such as band-gap narrowing and degenerate statistics are also taken into account. The efficiency, accuracy, and relevance of the model are discussed.
Modeling Taylor series approximations for prompt neutron kinetics with lab view simulations
International Nuclear Information System (INIS)
Adzri, E. P.
2012-09-01
The reactor point kinetics equations have been subjected to intense research in an effort to find simple yet accurate numerical solutions methods. The equations are very stiff numerically, meaning that there is a wide variation in the decay constants, so that using a particular time step in the numerical solution may provide sufficient accuracy for the group, but not for another. Several solutions techniques have been presented on the point kinetics equations with varying degrees of complexity. These include Power Series Solutions, CORE, PCA, Genapol and Taylor series methods. In this research, algorithms were developed based on the first and second order Taylor series expansion and simulated in LabVIEW to solve the Reactor Point Kinetics equations using block diagram nodes implemented within stacked sequences. The algorithms developed were fast,accurate and simple to code. Several reactivity insertions were used to simulate the change in neutron population with time. The LabVIEW- Taylor series solutions were compared with other solution techniques such as Power Series Solutions, CORE, PCA, Genapol and McMahon and Pierson's Taylor series approximation. The results of LabVIEW-Taylor series technique used by McMahon and Pearson The LabVIEW-implemented techniques were found to agree very well with these other methods. At 1x10 -8 s the neutron population was 1.000220 neutrons / cm 3 , at 1 x 10 -2 s it was 2.007681 neutrons / cm 3 and at 1x10 -1 s it was 2.075317 neutrons / cm 3 ; same results reported by Genapol for a fast reactor, it produced good and accurate results and compared very favorably with other methods found in the literature. Using much smaller time steps to the order or 10 -8 s commensurate with fast reactor parameters also produced very satisfactory results, indicating that the LabVIEW-based Taylor series technique is suitable for simulating the kinetics of fast reactors as well as thermal reactors. Algorithms developed that included second order terms
A kinetic model of trp-cage folding from multiple biased molecular dynamics simulations.
Directory of Open Access Journals (Sweden)
Fabrizio Marinelli
2009-08-01
Full Text Available Trp-cage is a designed 20-residue polypeptide that, in spite of its size, shares several features with larger globular proteins.Although the system has been intensively investigated experimentally and theoretically, its folding mechanism is not yet fully understood. Indeed, some experiments suggest a two-state behavior, while others point to the presence of intermediates. In this work we show that the results of a bias-exchange metadynamics simulation can be used for constructing a detailed thermodynamic and kinetic model of the system. The model, although constructed from a biased simulation, has a quality similar to those extracted from the analysis of long unbiased molecular dynamics trajectories. This is demonstrated by a careful benchmark of the approach on a smaller system, the solvated Ace-Ala3-Nme peptide. For theTrp-cage folding, the model predicts that the relaxation time of 3100 ns observed experimentally is due to the presence of a compact molten globule-like conformation. This state has an occupancy of only 3% at 300 K, but acts as a kinetic trap.Instead, non-compact structures relax to the folded state on the sub-microsecond timescale. The model also predicts the presence of a state at Calpha-RMSD of 4.4 A from the NMR structure in which the Trp strongly interacts with Pro12. This state can explain the abnormal temperature dependence of the Pro12-delta3 and Gly11-alpha3 chemical shifts. The structures of the two most stable misfolded intermediates are in agreement with NMR experiments on the unfolded protein. Our work shows that, using biased molecular dynamics trajectories, it is possible to construct a model describing in detail the Trp-cage folding kinetics and thermodynamics in agreement with experimental data.
Hybrid Reynolds-Averaged/Large-Eddy Simulations of a Coaxial Supersonic Free-Jet Experiment
Baurle, Robert A.; Edwards, Jack R.
2010-01-01
Reynolds-averaged and hybrid Reynolds-averaged/large-eddy simulations have been applied to a supersonic coaxial jet flow experiment. The experiment was designed to study compressible mixing flow phenomenon under conditions that are representative of those encountered in scramjet combustors. The experiment utilized either helium or argon as the inner jet nozzle fluid, and the outer jet nozzle fluid consisted of laboratory air. The inner and outer nozzles were designed and operated to produce nearly pressure-matched Mach 1.8 flow conditions at the jet exit. The purpose of the computational effort was to assess the state-of-the-art for each modeling approach, and to use the hybrid Reynolds-averaged/large-eddy simulations to gather insight into the deficiencies of the Reynolds-averaged closure models. The Reynolds-averaged simulations displayed a strong sensitivity to choice of turbulent Schmidt number. The initial value chosen for this parameter resulted in an over-prediction of the mixing layer spreading rate for the helium case, but the opposite trend was observed when argon was used as the injectant. A larger turbulent Schmidt number greatly improved the comparison of the results with measurements for the helium simulations, but variations in the Schmidt number did not improve the argon comparisons. The hybrid Reynolds-averaged/large-eddy simulations also over-predicted the mixing layer spreading rate for the helium case, while under-predicting the rate of mixing when argon was used as the injectant. The primary reason conjectured for the discrepancy between the hybrid simulation results and the measurements centered around issues related to the transition from a Reynolds-averaged state to one with resolved turbulent content. Improvements to the inflow conditions were suggested as a remedy to this dilemma. Second-order turbulence statistics were also compared to their modeled Reynolds-averaged counterparts to evaluate the effectiveness of common turbulence closure
Del Carpio R., Maikol; Hashemi, M. Javad; Mosqueda, Gilberto
2017-10-01
This study examines the performance of integration methods for hybrid simulation of large and complex structural systems in the context of structural collapse due to seismic excitations. The target application is not necessarily for real-time testing, but rather for models that involve large-scale physical sub-structures and highly nonlinear numerical models. Four case studies are presented and discussed. In the first case study, the accuracy of integration schemes including two widely used methods, namely, modified version of the implicit Newmark with fixed-number of iteration (iterative) and the operator-splitting (non-iterative) is examined through pure numerical simulations. The second case study presents the results of 10 hybrid simulations repeated with the two aforementioned integration methods considering various time steps and fixed-number of iterations for the iterative integration method. The physical sub-structure in these tests consists of a single-degree-of-freedom (SDOF) cantilever column with replaceable steel coupons that provides repeatable highlynonlinear behavior including fracture-type strength and stiffness degradations. In case study three, the implicit Newmark with fixed-number of iterations is applied for hybrid simulations of a 1:2 scale steel moment frame that includes a relatively complex nonlinear numerical substructure. Lastly, a more complex numerical substructure is considered by constructing a nonlinear computational model of a moment frame coupled to a hybrid model of a 1:2 scale steel gravity frame. The last two case studies are conducted on the same porotype structure and the selection of time steps and fixed number of iterations are closely examined in pre-test simulations. The generated unbalance forces is used as an index to track the equilibrium error and predict the accuracy and stability of the simulations.
Simulation of tungsten erosion and transport near the divertor plate during ELMs by a kinetic method
Energy Technology Data Exchange (ETDEWEB)
Sun, Zhenyue; Sang, Chaofeng; Hu, Wanpeng; Du, Hailong; Wang, Dezhen, E-mail: wangdez@dlut.edu.cn
2016-11-01
Highlights: • A kinetic method is used to simulate tungsten erosion and transport during ELMs. • The erosion of tungsten plate by different species (deuterium and carbon ions) is shown. • The charge states of sputtered tungsten particles are given statistically. - Abstract: Tungsten (W) is fore seen as one of the most important candidates of the plasma-facing materials (PFM) for future fusion devices, due to its beneficial properties. However, the high-Z characteristic makes it a potential contamination to the core plasma. Divertor is the main component that directly contacts the plasma, therefore, it is very important to understand the erosion of W divertor plate and the corresponding transport of the eroded wall impurity, especially during edge localized modes (ELMs). In this work, a one-dimension-in-space and three-dimensions-in-velocity particle-in-cell code (EPPIC1D) is used to simulate the erosion of W divertor plate, and the transport of eroded W impurity near the divertor plate is studied by a Monte Carlo code. Benefiting from the kinetic simulation, energy/particle flux to the target could be calculated accurately, and the erosion of W plate by different species is simulated during ELMs. The trajectories and distributions of eroded W impurity particles are demonstrated, which shows us a basic idea of how these impurity particles are generated and transported. It is found that C{sup 3+} plays a dominated role on the erosion of W divertor plate during ELMs even when its concentration is low. Both W atoms and ions distribute mainly near the divertor plate, indicating only a very small fraction of W impurity particles could escape from divertor region and penetrate into the core plasma.
Chen, Yunjie; Roux, Benoît
2014-09-21
Hybrid schemes combining the strength of molecular dynamics (MD) and Metropolis Monte Carlo (MC) offer a promising avenue to improve the sampling efficiency of computer simulations of complex systems. A number of recently proposed hybrid methods consider new configurations generated by driving the system via a non-equilibrium MD (neMD) trajectory, which are subsequently treated as putative candidates for Metropolis MC acceptance or rejection. To obey microscopic detailed balance, it is necessary to alter the momentum of the system at the beginning and/or the end of the neMD trajectory. This strict rule then guarantees that the random walk in configurational space generated by such hybrid neMD-MC algorithm will yield the proper equilibrium Boltzmann distribution. While a number of different constructs are possible, the most commonly used prescription has been to simply reverse the momenta of all the particles at the end of the neMD trajectory ("one-end momentum reversal"). Surprisingly, it is shown here that the choice of momentum reversal prescription can have a considerable effect on the rate of convergence of the hybrid neMD-MC algorithm, with the simple one-end momentum reversal encountering particularly acute problems. In these neMD-MC simulations, different regions of configurational space end up being essentially isolated from one another due to a very small transition rate between regions. In the worst-case scenario, it is almost as if the configurational space does not constitute a single communicating class that can be sampled efficiently by the algorithm, and extremely long neMD-MC simulations are needed to obtain proper equilibrium probability distributions. To address this issue, a novel momentum reversal prescription, symmetrized with respect to both the beginning and the end of the neMD trajectory ("symmetric two-ends momentum reversal"), is introduced. Illustrative simulations demonstrate that the hybrid neMD-MC algorithm robustly yields a correct
Chen, Yunjie; Roux, Benoît
2014-09-01
Hybrid schemes combining the strength of molecular dynamics (MD) and Metropolis Monte Carlo (MC) offer a promising avenue to improve the sampling efficiency of computer simulations of complex systems. A number of recently proposed hybrid methods consider new configurations generated by driving the system via a non-equilibrium MD (neMD) trajectory, which are subsequently treated as putative candidates for Metropolis MC acceptance or rejection. To obey microscopic detailed balance, it is necessary to alter the momentum of the system at the beginning and/or the end of the neMD trajectory. This strict rule then guarantees that the random walk in configurational space generated by such hybrid neMD-MC algorithm will yield the proper equilibrium Boltzmann distribution. While a number of different constructs are possible, the most commonly used prescription has been to simply reverse the momenta of all the particles at the end of the neMD trajectory ("one-end momentum reversal"). Surprisingly, it is shown here that the choice of momentum reversal prescription can have a considerable effect on the rate of convergence of the hybrid neMD-MC algorithm, with the simple one-end momentum reversal encountering particularly acute problems. In these neMD-MC simulations, different regions of configurational space end up being essentially isolated from one another due to a very small transition rate between regions. In the worst-case scenario, it is almost as if the configurational space does not constitute a single communicating class that can be sampled efficiently by the algorithm, and extremely long neMD-MC simulations are needed to obtain proper equilibrium probability distributions. To address this issue, a novel momentum reversal prescription, symmetrized with respect to both the beginning and the end of the neMD trajectory ("symmetric two-ends momentum reversal"), is introduced. Illustrative simulations demonstrate that the hybrid neMD-MC algorithm robustly yields a correct
Kinetic Monte Carlo Simulation of Oxygen and Cation Diffusion in Yttria-Stabilized Zirconia
Good, Brian
2011-01-01
Yttria-stabilized zirconia (YSZ) is of interest to the aerospace community, notably for its application as a thermal barrier coating for turbine engine components. In such an application, diffusion of both oxygen ions and cations is of concern. Oxygen diffusion can lead to deterioration of a coated part, and often necessitates an environmental barrier coating. Cation diffusion in YSZ is much slower than oxygen diffusion. However, such diffusion is a mechanism by which creep takes place, potentially affecting the mechanical integrity and phase stability of the coating. In other applications, the high oxygen diffusivity of YSZ is useful, and makes the material of interest for use as a solid-state electrolyte in fuel cells. The kinetic Monte Carlo (kMC) method offers a number of advantages compared with the more widely known molecular dynamics simulation method. In particular, kMC is much more efficient for the study of processes, such as diffusion, that involve infrequent events. We describe the results of kinetic Monte Carlo computer simulations of oxygen and cation diffusion in YSZ. Using diffusive energy barriers from ab initio calculations and from the literature, we present results on the temperature dependence of oxygen and cation diffusivity, and on the dependence of the diffusivities on yttria concentration and oxygen sublattice vacancy concentration. We also present results of the effect on diffusivity of oxygen vacancies in the vicinity of the barrier cations that determine the oxygen diffusion energy barriers.
Kinetic structures of quasi-perpendicular shocks in global particle-in-cell simulations
International Nuclear Information System (INIS)
Peng, Ivy Bo; Markidis, Stefano; Laure, Erwin; Johlander, Andreas; Vaivads, Andris; Khotyaintsev, Yuri; Henri, Pierre; Lapenta, Giovanni
2015-01-01
We carried out global Particle-in-Cell simulations of the interaction between the solar wind and a magnetosphere to study the kinetic collisionless physics in super-critical quasi-perpendicular shocks. After an initial simulation transient, a collisionless bow shock forms as a result of the interaction of the solar wind and a planet magnetic dipole. The shock ramp has a thickness of approximately one ion skin depth and is followed by a trailing wave train in the shock downstream. At the downstream edge of the bow shock, whistler waves propagate along the magnetic field lines and the presence of electron cyclotron waves has been identified. A small part of the solar wind ion population is specularly reflected by the shock while a larger part is deflected and heated by the shock. Solar wind ions and electrons are heated in the perpendicular directions. Ions are accelerated in the perpendicular direction in the trailing wave train region. This work is an initial effort to study the electron and ion kinetic effects developed near the bow shock in a realistic magnetic field configuration
Energy Technology Data Exchange (ETDEWEB)
Aminmansoor, F.; Abbasi, H., E-mail: abbasi@aut.ac.ir [Faculty of Energy Engineering and Physics, Amirkabir University of Technology, P.O. Box 15875-4413, Tehran (Iran, Islamic Republic of)
2015-08-15
The present paper is devoted to simulation of nonlinear disintegration of a localized perturbation into ion-acoustic solitons train in a plasma with hot electrons and cold ions. A Gaussian initial perturbation is used to model the localized perturbation. For this purpose, first, we reduce fluid system of equations to a Korteweg de-Vries equation by the following well-known assumptions. (i) On the ion-acoustic evolution time-scale, the electron velocity distribution function (EVDF) is assumed to be stationary. (ii) The calculation is restricted to small amplitude cases. Next, in order to generalize the model to finite amplitudes cases, the evolution of EVDF is included. To this end, a hybrid code is designed to simulate the case, in which electrons dynamics is governed by Vlasov equation, while cold ions dynamics is, like before, studied by the fluid equations. A comparison between the two models shows that although the fluid model is capable of demonstrating the general features of the process, to have a better insight into the relevant physics resulting from the evolution of EVDF, the use of kinetic treatment is of great importance.
Hybrid Reynolds-Averaged/Large Eddy Simulation of the Flow in a Model SCRamjet Cavity Flameholder
Baurle, R. A.
2016-01-01
Steady-state and scale-resolving simulations have been performed for flow in and around a model scramjet combustor flameholder. Experimental data available for this configuration include velocity statistics obtained from particle image velocimetry. Several turbulence models were used for the steady-state Reynolds-averaged simulations which included both linear and non-linear eddy viscosity models. The scale-resolving simulations used a hybrid Reynolds-averaged/large eddy simulation strategy that is designed to be a large eddy simulation everywhere except in the inner portion (log layer and below) of the boundary layer. Hence, this formulation can be regarded as a wall-modeled large eddy simulation. This e ort was undertaken to not only assess the performance of the hybrid Reynolds-averaged / large eddy simulation modeling approach in a flowfield of interest to the scramjet research community, but to also begin to understand how this capability can best be used to augment standard Reynolds-averaged simulations. The numerical errors were quantified for the steady-state simulations, and at least qualitatively assessed for the scale-resolving simulations prior to making any claims of predictive accuracy relative to the measurements. The steady-state Reynolds-averaged results displayed a high degree of variability when comparing the flameholder fuel distributions obtained from each turbulence model. This prompted the consideration of applying the higher-fidelity scale-resolving simulations as a surrogate "truth" model to calibrate the Reynolds-averaged closures in a non-reacting setting prior to their use for the combusting simulations. In general, the Reynolds-averaged velocity profile predictions at the lowest fueling level matched the particle imaging measurements almost as well as was observed for the non-reacting condition. However, the velocity field predictions proved to be more sensitive to the flameholder fueling rate than was indicated in the measurements.
International Nuclear Information System (INIS)
Mhamdi, B.; Grayaa, K.; Aguili, T.
2011-01-01
In this paper, a microwave imaging technique for reconstructing the shape of two-dimensional perfectly conducting scatterers by means of a stochastic optimization approach is investigated. Based on the boundary condition and the measured scattered field derived by transverse magnetic illuminations, a set of nonlinear integral equations is obtained and the imaging problem is reformulated in to an optimization problem. A hybrid approximation algorithm, called PSO-SA, is developed in this work to solve the scattering inverse problem. In the hybrid algorithm, particle swarm optimization (PSO) combines global search and local search for finding the optimal results assignment with reasonable time and simulated annealing (SA) uses certain probability to avoid being trapped in a local optimum. The hybrid approach elegantly combines the exploration ability of PSO with the exploitation ability of SA. Reconstruction results are compared with exact shapes of some conducting cylinders; and good agreements with the original shapes are observed.
Simulations of the Fuel Economy and Emissions of Hybrid Transit Buses over Planned Local Routes
Energy Technology Data Exchange (ETDEWEB)
Gao, Zhiming [ORNL; LaClair, Tim J [ORNL; Daw, C Stuart [ORNL; Smith, David E [ORNL; Franzese, Oscar [ORNL
2014-01-01
We present simulated fuel economy and emissions city transit buses powered by conventional diesel engines and diesel-hybrid electric powertrains of varying size. Six representative city drive cycles were included in the study. In addition, we included previously published aftertreatment device models for control of CO, HC, NOx, and particulate matter (PM) emissions. Our results reveal that bus hybridization can significantly enhance fuel economy by reducing engine idling time, reducing demands for accessory loads, exploiting regenerative braking, and shifting engine operation to speeds and loads with higher fuel efficiency. Increased hybridization also tends to monotonically reduce engine-out emissions, but trends in the tailpipe (post-aftertreatment) emissions involve more complex interactions that significantly depend on motor size and drive cycle details.
Hybrid Network Simulation for the ATLAS Trigger and Data Acquisition (TDAQ) System
Bonaventura, Matias Alejandro; The ATLAS collaboration; Castro, Rodrigo Daniel; Foguelman, Daniel Jacob
2015-01-01
The poster shows the ongoing research in the ATLAS TDAQ group in collaboration with the University of Buenos Aires in the area of hybrid data network simulations. he Data Network and Processing Cluster filters data in real-time, achieving a rejection factor in the order of 40000x and has real-time latency constrains. The dataflow between the processing units (TPUs) and Readout System (ROS) presents a “TCP Incast”-type network pathology which TCP cannot handle it efficiently. A credits system is in place which limits rate of queries and reduces latency. This large computer network, and the complex dataflow has been modelled and simulated using a PowerDEVS, a DEVS-based simulator. The simulation has been validated and used to produce what-if scenarios in the real network. Network Simulation with Hybrid Flows: Speedups and accuracy, combined • For intensive network traffic, Discrete Event simulation models (packet-level granularity) soon becomes prohibitive: Too high computing demands. • Fluid Flow simul...
Energy Technology Data Exchange (ETDEWEB)
Hartmann, Christoph Oliver
2016-06-13
Coupled Thermal-hydraulic/Neutron-kinetic (TH/NK) simulations of Boiling Water Reactor transients require well validated and accurate simulation tools. The generation of cross-section (XS) libraries, depending on the individual thermal-hydraulic state parameters, is of paramount importance for coupled simulations. Problem-dependent XS-sets for 3D core simulations are being generated mainly by well validated, fast running commercial and user-friendly lattice codes such as CASMO and HELIOS. In this dissertation a computational route, based on the lattice code SCALE6/TRITON, the cross-section interface GenPMAXS, the best-estimate thermal-hydraulic system code TRACE and the core simulator PARCS, for best-estimate simulations of Boiling Water (BWR) transients has been developed and validated. The computational route has been supplemented by a subsequent uncertainty and sensitivity study based on Monte Carlo sampling and propagation of the uncertainties of input parameters to the output (SUSA code). The analysis of a single BWR fuel assembly depletion problem with PARCS using SCALE/TRITON cross-sections has been shown a good agreement with the results obtained with CASMO cross-section sets. However, to compensate the deficiencies of the interface program GenPMAXS, PYTHON scripts had to be developed to incorporate missing data, as the yields of Iodine, Xenon and Promethium, into the cross-section-data sets (PMAXS-format) generated by GenPMAXS from the SCALE/TRITON output. The results of the depletion analysis of a full BWR core with PARCS have indicated the importance of considering history effects, adequate modeling of the reflector region and the control rods, as the PARCS simulations for depleted fuel and all control rods inserted (ARI) differs significantly at the fuel assembly top and bottom. Systematic investigations with the coupled codes TRACE/PARCS have been performed to analyse the core behaviour at different thermal conditions using nuclear data (XS
Moura, Rodrigo; Fernandez, Pablo; Mengaldo, Gianmarco
2017-11-01
We investigate the dispersion and diffusion characteristics of hybridized discontinuous Galerkin (DG) methods. This provides us with insights to develop robust and accurate high-order DG discretizations for under-resolved flow simulations. Using the eigenanalysis technique introduced in (Moura et al., JCP, 2015 and Mengaldo et al., Computers & Fluids, 2017), we present a dispersion-diffusion analysis for the linear advection-diffusion equation. The effect of the accuracy order, the Riemann flux and the viscous stabilization are investigated. Next, we examine the diffusion characteristics of hybridized DG methods for under-resolved turbulent flows. The implicit large-eddy simulation (iLES) of the inviscid and viscous Taylor-Green vortex (TGV) problems are considered to this end. The inviscid case is relevant in the limit of high Reynolds numbers Re , i.e. negligible molecular viscosity, while the viscous case explores the effect of Re on the accuracy and robustness of the simulations. The TGV cases considered here are particularly crucial to under-resolved turbulent free flows away from walls. We conclude the talk with a discussion on the connections between hybridized and standard DG methods for under-resolved flow simulations.
Simulation of Hybrid Photovoltaic Solar Assisted Loop Heat Pipe/Heat Pump System
Directory of Open Access Journals (Sweden)
Nannan Dai
2017-02-01
Full Text Available A hybrid photovoltaic solar assisted loop heat pipe/heat pump (PV-SALHP/HP water heater system has been developed and numerically studied. The system is the combination of loop heat pipe (LHP mode and heat pump (HP mode, and the two modes can be run separately or compositely according to the weather conditions. The performances of independent heat pump (HP mode and hybrid loop heat pipe/heat pump (LHP/HP mode were simulated and compared. Simulation results showed that on typical sunny days in spring or autumn, using LHP/HP mode could save 40.6% power consumption than HP mode. In addition, the optimal switchover from LHP mode to HP mode was analyzed in different weather conditions for energy saving and the all-year round operating performances of the system were also simulated. The simulation results showed that hybrid LHP/HP mode should be utilized to save electricity on sunny days from March to November and the system can rely on LHP mode alone without any power consumption in July and August. When solar radiation and ambient temperature are low in winter, HP mode should be used
Hybrid simulation: bringing motivation to the art of teamwork training in the operating room.
Kjellin, A; Hedman, L; Escher, C; Felländer-Tsai, L
2014-12-01
Crew resource management-based operating room team training will be an evident part of future surgical training. Hybrid simulation in the operating room enables the opportunity for trainees to perform higher fidelity training of technical and non-technical skills in a realistic context. We focus on situational motivation and self-efficacy, two important factors for optimal learning in light of a prototype course for teams of residents in surgery and anesthesiology and nurses. Authentic operating room teams consisting of residents in anesthesia (n = 2), anesthesia nurses (n = 3), residents in surgery (n = 2), and scrub nurses (n = 6) were, during a one-day course, exposed to four different scenarios. Their situational motivation was self-assessed (ranging from 1 = does not correspond at all to 7 = corresponds exactly) immediately after training, and their self-efficacy (graded from 1 to 7) before and after training. Training was performed in a mock-up operating theater equipped with a hybrid patient simulator (SimMan 3G; Laerdal) and a laparoscopic simulator (Lap Mentor Express; Simbionix). The functionality of the systematic hybrid procedure simulation scenario was evaluated by an exit questionnaire (graded from 1 = disagree entirely to 5 = agree completely). The trainees were mostly intrinsically motivated, engaged for their own sake, and had a rather great degree of self-determination toward the training situation. Self-efficacy among the team members improved significantly from 4 to 6 (median). Overall evaluation showed very good result with a median grading of 5. We conclude that hybrid simulation is feasible and has the possibility to train an authentic operating team in order to improve individual motivation and confidence. © The Finnish Surgical Society 2014.
Kinetic plasma simulation of ion beam extraction from an ECR ion source
International Nuclear Information System (INIS)
Elliott, S.M.; White, E.K.; Simkin, J.
2012-01-01
Designing optimized ECR (electron cyclotron resonance) ion beam sources can be streamlined by the accurate simulation of beam optical properties in order to predict ion extraction behavior. The complexity of these models, however, can make PIC-based simulations time-consuming. In this paper, we first describe a simple kinetic plasma finite element simulation of extraction of a proton beam from a permanent magnet hexapole ECR ion source. Second, we analyze the influence of secondary electrons generated by ion collisions in the residual gas on the space charge of a proton beam of a dual-solenoid ECR ion source. The finite element method (FEM) offers a fast modeling environment, allowing analysis of ion beam behavior under conditions of varying current density, electrode potential, and gas pressure. The new version of SCALA/TOSCA v14 permits the making of simulations in tens of minutes to a few hours on standard computer platforms without the need of particle-in-cell methods. The paper is followed by the slides of the presentation. (authors)
Jackson, Thomas; Jost, A. M.; Zhang, Ju; Sridharan, P.; Amadio, G.
2017-06-01
In this work we present three-dimensional mesoscale simulations of detonation initiation in energetic materials. We solve the reactive Euler equations, with the energy equation augmented by a power deposition term. The reaction rate at the mesoscale is modelled using a density-based kinetics scheme, adapted from standard Ignition and Growth models. The deposition term is based on previous results of simulations of pore collapse at the microscale, modelled at the mesoscale as hot-spots. We carry out three-dimensional mesoscale simulations of random packs of HMX crystals in a binder, and show that the transition between no-detonation and detonation depends on the number density of the hot-spots, the initial radius of the hot-spot, the post-shock pressure of an imposed shock, and the amplitude of the power deposition term. The trends of transition at lower pressure of the imposed shock for larger number density of pore observed in experiments is reproduced. Initial attempts to improve the agreement between the simulation and experiments through calibration of various parameters will also be made.
International Nuclear Information System (INIS)
Kaita, R.; Bernabei, S.; Budny, R.
1996-01-01
The Enhanced Reversed Shear (ERS) mode has already shown great potential for improving the performance of the Tokamak Fusion Test Reactor (TFTR) and other devices. Sustaining the ERS, however, remains an outstanding problem. Lower hybrid (LH) current drive is a possible method for modifying the current profile and controlling its time evolution. To predict its effectiveness in TFTR, the Lower Hybrid Simulation Code (LSC) model is used in the TRANSP code and the Tokamak Simulation Code (TSC). Among the results from the simulations are the following. (1) Single-pass absorption is expected in TFTR ERS plasmas. The simulations show that the LH current follows isotherms of the electron temperature. The ability to control the location of the minimum in the q profile (q min ) has been demonstrated by varying the phase velocity of the launched LH waves and observing the change in the damping location. (2) LH current drive can been used to sustain the q min location. The tendency of qmin to drift inward, as the inductive current diffuses during the formation phase of the reversed shear discharge, is prevented by the LH current driven at a fixed radial location. If this results in an expanded plasma volume with improved confinement as high power neutral beam injection is applied, the high bootstrap currents induced during this phase can then maintain the larger qmin radius. (3) There should be no LH wave damping on energetic beam particles. The values of perpendicular index of refraction in the calculations never exceed about 20, while ions at TFR injection energies are resonant with waves having values closer to 100. Other issues being addressed in the study include the LH current drive efficiency in the presence of high bootstrap currents, and the effect of fast electron diffusion on LH current localization
Improved signal processing approaches in an offline simulation of a hybrid brain–computer interface
Brunner, Clemens; Allison, Brendan Z.; Krusienski, Dean J.; Kaiser, Vera; Müller-Putz, Gernot R.; Pfurtscheller, Gert; Neuper, Christa
2012-01-01
In a conventional brain–computer interface (BCI) system, users perform mental tasks that yield specific patterns of brain activity. A pattern recognition system determines which brain activity pattern a user is producing and thereby infers the user’s mental task, allowing users to send messages or commands through brain activity alone. Unfortunately, despite extensive research to improve classification accuracy, BCIs almost always exhibit errors, which are sometimes so severe that effective communication is impossible. We recently introduced a new idea to improve accuracy, especially for users with poor performance. In an offline simulation of a “hybrid” BCI, subjects performed two mental tasks independently and then simultaneously. This hybrid BCI could use two different types of brain signals common in BCIs – event-related desynchronization (ERD) and steady-state evoked potentials (SSEPs). This study suggested that such a hybrid BCI is feasible. Here, we re-analyzed the data from our initial study. We explored eight different signal processing methods that aimed to improve classification and further assess both the causes and the extent of the benefits of the hybrid condition. Most analyses showed that the improved methods described here yielded a statistically significant improvement over our initial study. Some of these improvements could be relevant to conventional BCIs as well. Moreover, the number of illiterates could be reduced with the hybrid condition. Results are also discussed in terms of dual task interference and relevance to protocol design in hybrid BCIs. PMID:20153371
Zhu, Sha; Degnan, James H; Goldstien, Sharyn J; Eldon, Bjarki
2015-09-15
There has been increasing interest in coalescent models which admit multiple mergers of ancestral lineages; and to model hybridization and coalescence simultaneously. Hybrid-Lambda is a software package that simulates gene genealogies under multiple merger and Kingman's coalescent processes within species networks or species trees. Hybrid-Lambda allows different coalescent processes to be specified for different populations, and allows for time to be converted between generations and coalescent units, by specifying a population size for each population. In addition, Hybrid-Lambda can generate simulated datasets, assuming the infinitely many sites mutation model, and compute the F ST statistic. As an illustration, we apply Hybrid-Lambda to infer the time of subdivision of certain marine invertebrates under different coalescent processes. Hybrid-Lambda makes it possible to investigate biogeographic concordance among high fecundity species exhibiting skewed offspring distribution.
Monte Carlo kinetics simulations of ice-mantle formation on interstellar grains
Garrod, Robin
2015-08-01
The majority of interstellar dust-grain chemical kinetics models use rate equations, or alternative population-based simulation methods, to trace the time-dependent formation of grain-surface molecules and ice mantles. Such methods are efficient, but are incapable of considering explicitly the morphologies of the dust grains, the structure of the ices formed thereon, or the influence of local surface composition on the chemistry.A new Monte Carlo chemical kinetics model, MIMICK, is presented here, whose prototype results were published recently (Garrod 2013, ApJ, 778, 158). The model calculates the strengths and positions of the potential mimima on the surface, on the fly, according to the individual pair-wise (van der Waals) bonds between surface species, allowing the structure of the ice to build up naturally as surface diffusion and chemistry occur. The prototype model considered contributions to a surface particle's potential only from contiguous (or "bonded") neighbors; the full model considers contributions from surface constituents from short to long range. Simulations are conducted on a fully 3-D user-generated dust-grain with amorphous surface characteristics. The chemical network has also been extended from the simple water system previously published, and now includes 33 chemical species and 55 reactions. This allows the major interstellar ice components to be simulated, such as water, methane, ammonia and methanol, as well as a small selection of more complex molecules, including methyl formate (HCOOCH3).The new model results indicate that the porosity of interstellar ices are dependent on multiple variables, including gas density, the dust temperature, and the relative accretion rates of key gas-phase species. The results presented also have implications for the formation of complex organic molecules on dust-grain surfaces at very low temperatures.
Hybrid simulation models for data-intensive systems
AUTHOR|(INSPIRE)INSPIRE-00473067
Data-intensive systems are used to access and store massive amounts of data by combining the storage resources of multiple data-centers, usually deployed all over the world, in one system. This enables users to utilize these massive storage capabilities in a simple and efficient way. However, with the growth of these systems it becomes a hard problem to estimate the effects of modifications to the system, such as data placement algorithms or hardware upgrades, and to validate these changes for potential side effects. This thesis addresses the modeling of operational data-intensive systems and presents a novel simulation model which estimates the performance of system operations. The running example used throughout this thesis is the data-intensive system Rucio, which is used as the data man- agement system of the ATLAS experiment at CERN’s Large Hadron Collider. Existing system models in literature are not applicable to data-intensive workflows, as they only consider computational workflows or make assumpti...
Predictive simulation of bidirectional Glenn shunt using a hybrid blood vessel model.
Li, Hao; Leow, Wee Kheng; Chiu, Ing-Sh
2009-01-01
This paper proposes a method for performing predictive simulation of cardiac surgery. It applies a hybrid approach to model the deformation of blood vessels. The hybrid blood vessel model consists of a reference Cosserat rod and a surface mesh. The reference Cosserat rod models the blood vessel's global bending, stretching, twisting and shearing in a physically correct manner, and the surface mesh models the surface details of the blood vessel. In this way, the deformation of blood vessels can be computed efficiently and accurately. Our predictive simulation system can produce complex surgical results given a small amount of user inputs. It allows the surgeon to easily explore various surgical options and evaluate them. Tests of the system using bidirectional Glenn shunt (BDG) as an application example show that the results produc by the system are similar to real surgical results.
Energy Technology Data Exchange (ETDEWEB)
Boehm, M.; Mauk, T.; Reuss, H.C. [Univ. Stuttgart (Germany)
2008-07-01
This paper deals with the development of hybrid specific software for a compressed natural gas hybrid. After the presentation of the project the software development process is being illustrated. A two phase hardware-in-the-loop simulation is an important part of it. The vehicle model and the modelling process will be described. (orig.)
Hybrid computer simulation of the dynamics of the Hoger Onderwijs Reactor
International Nuclear Information System (INIS)
Moers, J.C.; Vries, J.W. de.
1976-01-01
A distributed parameter model for the dynamics of the Hoger Onderwijs Reactor (HOR) at Delft is presented. The neutronic and the thermodynamic part of this model have been separately implemented on the AD4-IBM1800 Hybrid Computer of the Delft University of Technology Computation Centre. A continuous Space/Discrete Time solution method has been employed. Some test results of the simulation are included
Structure of the lunar wake: Two-dimensional global hybrid simulations
Czech Academy of Sciences Publication Activity Database
Trávníček, Pavel; Hellinger, Petr; Schriver, D.; Bale, S. D.
2005-01-01
Roč. 32, - (2005), L06102/1-L06102/4 ISSN 0094-8276 R&D Projects: GA ČR(CZ) GA205/05/1011 Grant - others:ESA(XE) PRODEX 14529; NSF(US) INT- 0010111; NASA (US) NAG5-11804 Institutional research plan: CEZ:AV0Z30420517 Keywords : hybrid simulations * lunar wake Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 2.491, year: 2005
Benchmark of the local drift-kinetic models for neoclassical transport simulation in helical plasmas
Huang, B.; Satake, S.; Kanno, R.; Sugama, H.; Matsuoka, S.
2017-02-01
The benchmarks of the neoclassical transport codes based on the several local drift-kinetic models are reported here. Here, the drift-kinetic models are zero orbit width (ZOW), zero magnetic drift, DKES-like, and global, as classified in Matsuoka et al. [Phys. Plasmas 22, 072511 (2015)]. The magnetic geometries of Helically Symmetric Experiment, Large Helical Device (LHD), and Wendelstein 7-X are employed in the benchmarks. It is found that the assumption of E ×B incompressibility causes discrepancy of neoclassical radial flux and parallel flow among the models when E ×B is sufficiently large compared to the magnetic drift velocities. For example, Mp≤0.4 where Mp is the poloidal Mach number. On the other hand, when E ×B and the magnetic drift velocities are comparable, the tangential magnetic drift, which is included in both the global and ZOW models, fills the role of suppressing unphysical peaking of neoclassical radial-fluxes found in the other local models at Er≃0 . In low collisionality plasmas, in particular, the tangential drift effect works well to suppress such unphysical behavior of the radial transport caused in the simulations. It is demonstrated that the ZOW model has the advantage of mitigating the unphysical behavior in the several magnetic geometries, and that it also implements the evaluation of bootstrap current in LHD with the low computation cost compared to the global model.
Zhao, Lei; Cheng, Jiangtao
2017-09-07
In this paper, we report molecular kinetic analyses of water spreading on hydrophobic surfaces via molecular dynamics simulation. The hydrophobic surfaces are composed of amorphous polytetrafluoroethylene (PTFE) with a static contact angle of ~112.4° for water. On the basis of the molecular kinetic theory (MKT), the influences of both viscous damping and solid-liquid retarding were analyzed in evaluating contact line friction, which characterizes the frictional force on the contact line. The unit displacement length on PTFE was estimated to be ~0.621 nm and is ~4 times as long as the bond length of C-C backbone. The static friction coefficient was found to be ~[Formula: see text] Pa·s, which is on the same order of magnitude as the dynamic viscosity of water, and increases with the droplet size. A nondimensional number defined by the ratio of the standard deviation of wetting velocity to the characteristic wetting velocity was put forward to signify the strength of the inherent contact line fluctuation and unveil the mechanism of enhanced energy dissipation in nanoscale, whereas such effect would become insignificant in macroscale. Moreover, regarding a liquid droplet on hydrophobic or superhydrophobic surfaces, an approximate solution to the base radius development was derived by an asymptotic expansion approach.
Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations.
Casasnovas, Rodrigo; Limongelli, Vittorio; Tiwary, Pratyush; Carloni, Paolo; Parrinello, Michele
2017-04-05
Understanding the structural and energetic requisites of ligand binding toward its molecular target is of paramount relevance in drug design. In recent years, atomistic free energy calculations have proven to be a valid tool to complement experiments in characterizing the thermodynamic and kinetic properties of protein/ligand interaction. Here, we investigate, through a recently developed metadynamics-based protocol, the unbinding mechanism of an inhibitor of the pharmacologically relevant target p38 MAP kinase. We provide a thorough description of the ligand unbinding pathway identifying the most stable binding mode and other thermodynamically relevant poses. From our simulations, we estimated the unbinding rate as k off = 0.020 ± 0.011 s -1 . This is in good agreement with the experimental value (k off = 0.14 s -1 ). Next, we developed a Markov state model that allowed identifying the rate-limiting step of the ligand unbinding process. Our calculations further show that the solvation of the ligand and that of the active site play crucial roles in the unbinding process. This study paves the way to investigations on the unbinding dynamics of more complex p38 inhibitors and other pharmacologically relevant inhibitors in general, demonstrating that metadynamics can be a powerful tool in designing new drugs with engineered binding/unbinding kinetics.
Thermodynamic modeling and kinetics simulation of precipitate phases in AISI 316 stainless steels
International Nuclear Information System (INIS)
Yang, Y.; Busby, J.T.
2014-01-01
This work aims at utilizing modern computational microstructural modeling tools to accelerate the understanding of phase stability in austenitic steels under extended thermal aging. Using the CALPHAD approach, a thermodynamic database OCTANT (ORNL Computational Thermodynamics for Applied Nuclear Technology), including elements of Fe, C, Cr, Ni, Mn, Mo, Si, and Ti, has been developed with a focus on reliable thermodynamic modeling of precipitate phases in AISI 316 austenitic stainless steels. The thermodynamic database was validated by comparing the calculated results with experimental data from commercial 316 austenitic steels. The developed computational thermodynamics was then coupled with precipitation kinetics simulation to understand the temporal evolution of precipitates in austenitic steels under long-term thermal aging (up to 600,000 h) at a temperature regime from 300 to 900 °C. This study discusses the effect of dislocation density and difusion coefficients on the precipitation kinetics at low temperatures, which shed a light on investigating the phase stability and transformation in austenitic steels used in light water reactors
Monte Carlo simulation of kinetic electron emission from metal due to impact of heavy ions
International Nuclear Information System (INIS)
Kawata, J.; Ohya, K.
1999-01-01
A Monte Carlo simulation is performed for study of the dependence of kinetic electron emission on nuclear charge of projectile Z 1 , using the nonlinear response theory with the density-functional (DF) formalism to calculate electron excitation cross section. The kinetic yield, energy distribution, excitation depth distribution and emission statistics of emitted electrons showed clear Z 1 oscillations, however, the Z 1 oscillations of them are different from that of the inelastic stopping power, in particular for high Z 1 , due to large elastic energy loss of the ions and secondary cascade process of primary excited electrons within the solid. For high Z 1 , the linear relationship does not exist between them and the inelastic stopping power, although they are closely related to it. The emission of high-energy primary electrons excited by the ion within shallow depth without experiencing the secondary cascade process, results in the Z 1 dependence in the energy distribution, excitation depth distribution and emission statistics of emitted electrons
Artificial intelligence applied to atomistic kinetic Monte Carlo simulations in Fe-Cu alloys
Energy Technology Data Exchange (ETDEWEB)
Djurabekova, F.G. [Reactor Materials Research Unit, SCK-CEN, Boeretang 200, B-2400 Mol (Belgium); Domingos, R. [Reactor Materials Research Unit, SCK-CEN, Boeretang 200, B-2400 Mol (Belgium); Cerchiara, G. [Department of Nuclear and Production Engineering, University of Pisa (Italy); Castin, N. [Catholic University of Louvain-la-Neuve (Belgium); Vincent, E. [LMPGM UMR-8517, University of Lille I, Villeneuve d' Ascq (France); Malerba, L. [Reactor Materials Research Unit, SCK-CEN, Boeretang 200, B-2400 Mol (Belgium)]. E-mail: lmalerba@sckcen.be
2007-02-15
Vacancy migration energies as functions of the local atomic configuration (LAC) in Fe-Cu alloys have been systematically tabulated using an appropriate interatomic potential for the alloy of interest. Subsets of these tabulations have been used to train an artificial neural network (ANN) to predict all vacancy migration energies depending on the LAC. The error in the prediction of the ANN has been evaluated by a fuzzy logic system (FLS), allowing a feedback to be introduced for further training, to improve the ANN prediction. This artificial intelligence (AI) system is used to develop a novel approach to atomistic kinetic Monte Carlo (AKMC) simulations, aimed at providing a better description of the kinetic path followed by the system through diffusion of solute atoms in the alloy via vacancy mechanism. Fe-Cu has been chosen because of the importance of Cu precipitation in Fe in connection with the embrittlement of reactor pressure vessels of existing nuclear power plants. In this paper the method is described in some detail and the first results of its application are presented and briefly discussed.
Artificial intelligence applied to atomistic kinetic Monte Carlo simulations in Fe-Cu alloys
International Nuclear Information System (INIS)
Djurabekova, F.G.; Domingos, R.; Cerchiara, G.; Castin, N.; Vincent, E.; Malerba, L.
2007-01-01
Vacancy migration energies as functions of the local atomic configuration (LAC) in Fe-Cu alloys have been systematically tabulated using an appropriate interatomic potential for the alloy of interest. Subsets of these tabulations have been used to train an artificial neural network (ANN) to predict all vacancy migration energies depending on the LAC. The error in the prediction of the ANN has been evaluated by a fuzzy logic system (FLS), allowing a feedback to be introduced for further training, to improve the ANN prediction. This artificial intelligence (AI) system is used to develop a novel approach to atomistic kinetic Monte Carlo (AKMC) simulations, aimed at providing a better description of the kinetic path followed by the system through diffusion of solute atoms in the alloy via vacancy mechanism. Fe-Cu has been chosen because of the importance of Cu precipitation in Fe in connection with the embrittlement of reactor pressure vessels of existing nuclear power plants. In this paper the method is described in some detail and the first results of its application are presented and briefly discussed
Chen, Cheng; Xu, Weijie; Guo, Tong; Chen, Kai
2017-10-01
Uncertainties in structure properties can result in different responses in hybrid simulations. Quantification of the effect of these uncertainties would enable researchers to estimate the variances of structural responses observed from experiments. This poses challenges for real-time hybrid simulation (RTHS) due to the existence of actuator delay. Polynomial chaos expansion (PCE) projects the model outputs on a basis of orthogonal stochastic polynomials to account for influences of model uncertainties. In this paper, PCE is utilized to evaluate effect of actuator delay on the maximum displacement from real-time hybrid simulation of a single degree of freedom (SDOF) structure when accounting for uncertainties in structural properties. The PCE is first applied for RTHS without delay to determine the order of PCE, the number of sample points as well as the method for coefficients calculation. The PCE is then applied to RTHS with actuator delay. The mean, variance and Sobol indices are compared and discussed to evaluate the effects of actuator delay on uncertainty quantification for RTHS. Results show that the mean and the variance of the maximum displacement increase linearly and exponentially with respect to actuator delay, respectively. Sensitivity analysis through Sobol indices also indicates the influence of the single random variable decreases while the coupling effect increases with the increase of actuator delay.
Hybrid simulation of scatter intensity in industrial cone-beam computed tomography
International Nuclear Information System (INIS)
Thierry, R.; Miceli, A.; Hofmann, J.; Flisch, A.; Sennhauser, U.
2009-01-01
A cone-beam computed tomography (CT) system using a 450 kV X-ray tube has been developed to challenge the three-dimensional imaging of parts of the automotive industry in short acquisition time. Because the probability of detecting scattered photons is high regarding the energy range and the area of detection, a scattering correction becomes mandatory for generating reliable images with enhanced contrast detectability. In this paper, we present a hybrid simulator for the fast and accurate calculation of the scattering intensity distribution. The full acquisition chain, from the generation of a polyenergetic photon beam, its interaction with the scanned object and the energy deposit in the detector is simulated. Object phantoms can be spatially described in form of voxels, mathematical primitives or CAD models. Uncollided radiation is treated with a ray-tracing method and scattered radiation is split into single and multiple scattering. The single scattering is calculated with a deterministic approach accelerated with a forced detection method. The residual noisy signal is subsequently deconvoluted with the iterative Richardson-Lucy method. Finally the multiple scattering is addressed with a coarse Monte Carlo (MC) simulation. The proposed hybrid method has been validated on aluminium phantoms with varying size and object-to-detector distance, and found in good agreement with the MC code Geant4. The acceleration achieved by the hybrid method over the standard MC on a single projection is approximately of three orders of magnitude.
Kinetic Monte Carlo simulation of nanoparticle film formation via nanocolloid drying
Kameya, Yuki
2017-06-01
A kinetic Monte Carlo simulation of nanoparticle film formation via nanocolloid drying is presented. The proposed two-dimensional model addresses the dynamics of nanoparticles in the vertical plane of a drying nanocolloid film. The gas-liquid interface movement due to solvent evaporation was controlled by a time-dependent chemical potential, and the resultant particle dynamics including Brownian diffusion and aggregate growth were calculated. Simulations were performed at various Peclet numbers defined based on the rate ratio of solvent evaporation and nanoparticle diffusion. At high Peclet numbers, nanoparticles accumulated at the top layer of the liquid film and eventually formed a skin layer, causing the formation of a particulate film with a densely packed structure. At low Peclet numbers, enhanced particle diffusion led to significant particle aggregation in the bulk colloid, and the resulting film structure became highly porous. The simulated results showed some typical characteristics of a drying nanocolloid that had been reported experimentally. Finally, the potential of the model as well as the remaining challenges are discussed.
Kinetic turbulence simulations at extreme scale on leadership-class systems
Energy Technology Data Exchange (ETDEWEB)
Wang, Bei [Princeton Univ., Princeton, NJ (United States); Ethier, Stephane [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Tang, William [Princeton Univ., Princeton, NJ (United States); Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Williams, Timothy [Argonne National Lab. (ANL), Argonne, IL (United States); Ibrahim, Khaled Z. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Madduri, Kamesh [The Pennsylvania State Univ., University Park, PA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Williams, Samuel [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Oliker, Leonid [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
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 ALCF 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).
Kinetic Simulation of Fast Electron Transport with Ionization Effects and Ion Acceleration
International Nuclear Information System (INIS)
Robinson, A. P. L.; Bell, A. R.; Kingham, R. J.
2005-01-01
The generation of relativistic electrons and multi-MeV ions is central to ultra intense (> 1018Wcm-2) laser-solid interactions. The production of energetic particles by lasers has a number of potential applications ranging from Fast Ignition ICF to medicine. In terms of the relativistic (fast) electrons the areas of interest can be divided into three areas. Firstly there is the absorption of laser energy into fast electrons and MeV ions. Secondly there is the transport of fast electrons through the solid target. Finally there is a transduction stage, where the fast electron energy is imparted. This may range from being the electrostatic acceleration of ions at a plasma-vacuum interface, to the heating of a compressed core (as in Fast Ignitor ICF).We have used kinetic simulation codes to study the transport stage and electrostatic ion acceleration. (Author)
A new model of 18F-fluoride kinetics in humans. Simulation by analogue computer
International Nuclear Information System (INIS)
Charkes, N.D.; Philips, C.M.
1977-01-01
The authors have developed a 5-compartment model of short-term fluoride bone kinetics in adult humans which fits published observations made on plasma concentration, bone uptake and urinary excretion. The compartments are physiologically meaningful. When changes were simulated in systemic blood flow, a logarithmic relationship was found between early bone uptake and flow over a limited range of flows, but no simple relationship 1-2 hours after injection, when scans are usually made. Bone appears to behave as if it were almost saturated with fluoride at that time. The authors' observations are at variance with certain of the theoretical requirements for measuring skeletal blood flow by the extraction method and suggest that measurements made in the past may have been erroneous. (author)
Kinetic simulation of neutron production in a deuterium z-pinch
International Nuclear Information System (INIS)
Mostrom, C.; Stygar, William A.; Thoma, Carsten; Welch, Dale Robert; Clark, R.E.; Leeper, Ramon Joe; Rose, David V.
2010-01-01
We have found computationally that, at sufficiently high currents, half of the neutrons produced by a deuterium z pinch are thermonuclear in origin. Early experiments below 1-MA current found that essentially all of the neutrons produced by a deuterium pinch are not thermonuclear, but are initiated by an instability that creates beam-target neutrons. Many subsequent authors have supported this result while others have claimed that pinch neutrons are thermonuclear. To resolve this issue, we have conducted fully kinetic, collisional, and electromagnetic simulations of the complete time evolution of a deuterium pinch. We find that at 1-MA pinch currents, most of the neutrons are, indeed, beam-target in origin. At much higher current, half of the neutrons are thermonuclear and half are beam-target driven by instabilities that produce a power law fall off in the ion energy distribution function at large energy. The implications for fusion energy production with such pinches are discussed.
Nonlinear simulation of magnetic reconnection with a drift kinetic electron model
International Nuclear Information System (INIS)
Zwingmann, W.; Ottaviani, M.
2004-01-01
The process of reconnection allows for a change of magnetic topology inside a plasma. It is an important process for eruptive phenomena in astrophysical plasma, and the sawtooth relaxation in laboratory plasma close to thermonuclear conditions. The sawtooth relaxation is associated with the collisionless electron tearing instability, caused by the electron inertia. A thorough treatment therefore requires a kinetic model for the electron dynamics. In this contribution, we report on the numerical simulation of the electron tearing instability by solving the Vlasov equation directly. The results confirm results of an early paper on the same subject, and extends them to smaller values of the collision skin depth d e = 0.25. Our results suggest a faster than exponential growth in the early nonlinear phase of the instability. We observe as well an asymmetry of the resulting fields. It seems, however, that the field structure becomes closer to the fluid case for small values of d e
Investigation of Au/Au(100) film growth with energetic deposition by kinetic Monte Carlo simulation
International Nuclear Information System (INIS)
Zhang Qingyu; Ma Tengcai; Pan Zhengying; Tang Jiayong
2000-01-01
The Au/Au(100) epitaxial growth with energetic deposition was simulated by using kinetic Monte Carlo method. The influences of energetic atoms on morphology and atomistic processes in the early stage of film growth were investigated. The reentrant layer-by-layer growth was observed in the temperature range of 450 K to 100 K. The authors found the energetic atoms can promote the nucleation and island growth in the early stages of film growth and enhance the smoothness of film surface at temperatures of film growth in 3-dimensional mode and in quasi-two-dimensional mode. The atomistic mechanism that promotes the nucleation and island growth and enhances the smoothness of film surface is discussed
Hybrid simulations of Z-Pinches in support of wire array implosion experiments at NTF
International Nuclear Information System (INIS)
Sotnikov, Vladimir Isaakovich; Oliver, Bryan Velten; Ivanov, Vladimir V.; LePell, Paul David; Fedin, Dmitry; Kantsyrev, Victor Leonidovich; Coverdale, Christine Anne; Travnicek, P.; Deeney, Christopher; Hellinger, P.; Jones, B.; Leboeuf, J.N.; Cowan, Thomas E.; Safronova, Alla S.
2005-01-01
Three-dimensional hybrid simulation of a plasma current-carrying column reveal two different regimes of sausage and kink instability development. In the first regime, with small Hall parameter, development of instabilities leads to the appearance of large-scale axial perturbations and eventually to bending of the plasma column. In the second regime, with a four-times-larger Hall parameter, small-scale perturbations dominate and no bending of the plasma column is observed. Simulation results are compared with laser probing experimental data obtained during wire array implosions on the Zebra pulse power generator at the Nevada Terawatt Facility.
DEFF Research Database (Denmark)
Maghareh, Amin; Waldbjørn, Jacob Paamand; Dyke, Shirley J.
2016-01-01
Real-time hybrid simulation (RTHS) is a powerful cyber-physical technique that is a relatively cost-effective method to perform global/local system evaluation of structural systems. A major factor that determines the ability of an RTHS to represent true system-level behavior is the fidelity...... of the numerical substructure. While the use of higher-order models increases fidelity of the simulation, it also increases the demand for computational resources. Because RTHS is executed at real-time, in a conventional RTHS configuration, this increase in computational resources may limit the achievable sampling...
Czech Academy of Sciences Publication Activity Database
Burgess, D.; Hellinger, Petr; Gingell, I.; Trávníček, Pavel M.
2016-01-01
Roč. 82, č. 4 (2016), 905820401/1-905820401/23 ISSN 0022-3778 Institutional support: RVO:68378289 Keywords : ion-acceleration * numerical simulations * bow shock * electron acceleration * cluster observations * self-reformation * magnetic-field * whistler waves * injection * nonstationarity Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 1.160, year: 2016 https://www.cambridge.org/core/ journals /journal-of-plasma-physics/article/microstructure-in-two-and-three-dimensional-hybrid-simulations-of-perpendicular-collisionless-shocks/F964EF89FB14A6504A49CFAD54970E2B
Hoffmann, Max J.; Engelmann, Felix; Matera, Sebastian
2017-01-01
Lattice kinetic Monte Carlo simulations have become a vital tool for predictive quality atomistic understanding of complex surface chemical reaction kinetics over a wide range of reaction conditions. In order to expand their practical value in terms of giving guidelines for the atomic level design of catalytic systems, it is very desirable to readily evaluate a sensitivity analysis for a given model. The result of such a sensitivity analysis quantitatively expresses the dependency of the turnover frequency, being the main output variable, on the rate constants entering the model. In the past, the application of sensitivity analysis, such as degree of rate control, has been hampered by its exuberant computational effort required to accurately sample numerical derivatives of a property that is obtained from a stochastic simulation method. In this study, we present an efficient and robust three-stage approach that is capable of reliably evaluating the sensitivity measures for stiff microkinetic models as we demonstrate using the CO oxidation on RuO2(110) as a prototypical reaction. In the first step, we utilize the Fisher information matrix for filtering out elementary processes which only yield negligible sensitivity. Then we employ an estimator based on the linear response theory for calculating the sensitivity measure for non-critical conditions which covers the majority of cases. Finally, we adapt a method for sampling coupled finite differences for evaluating the sensitivity measure for lattice based models. This allows for an efficient evaluation even in critical regions near a second order phase transition that are hitherto difficult to control. The combined approach leads to significant computational savings over straightforward numerical derivatives and should aid in accelerating the nano-scale design of heterogeneous catalysts.
Kinetics programs for simulation of tropospheric photochemistry on the global scale
International Nuclear Information System (INIS)
Elliott, S.; Kao, C.Y.J.; Turco, R.P.; Zhao, X.P.
1993-08-01
The study of tropospheric kinetics underlies global change because key greenhouse gases are photochemically active. Modeling of tropospheric chemistry on a global scale is essential because some indirect greenhouse gases are short-lived and interact in a non-linear fashion. It is also extremely challenging, however; the global change grid is extensive in both the physical and temporal domains, and critical lower atmospheric species include the organics and their oxidized derivatives, which are numerous. Several types of optimization may be incorporated into kinetics modules to enhance their ability to simulate the complete lower atmospheric gas phase chemical system. (1) The photochemical integrator can be accelerated by avoiding matrix and iterative solutions and by establishing families. Accuracy and mass conservation are sacrificed in the absence of iteration, but atom balancing is restorable post hoc. (2) Chemistry can be arranged upon the massive grid to exploit parallel processing, and solutions to its continuity equations can be automated to permit experimentation with species and reaction lists or family definitions. Costs in programming effort will be incurred in these cases. (3) Complex hydrocarbon decay sequences can be streamlined either through structural lumping methods descended from smog investigations, which require considerable calibration, or by defining surrogates for classes of compounds, with a loss in constituent detail. From among the available options, the most advantageous permutations will vary with the specific nature of any eventual global scale study, and there is likely to be demand for many approaches. Tracer transport codes serve as a foundation upon which tropospheric chemistry packages will be tested. Encroachment of the NO x sphere of influence upon tropical rain forests and the upper free troposphere are two examples of specific problems to which full three-dimensional chemical simulations might be applied
Mitchell, Eugene E., Ed.
The simulation of a sampled-data system is described that uses a full parallel hybrid computer. The sampled data system simulated illustrates the proportional-integral-derivative (PID) discrete control of a continuous second-order process representing a stirred-tank. The stirred-tank is simulated using continuous analog components, while PID…
Czech Academy of Sciences Publication Activity Database
Valentini, F.; Trávníček, Pavel; Califano, F.; Hellinger, Petr; Mangeney, A.
2007-01-01
Roč. 225, č. 1 (2007), s. 753-770 ISSN 0021-9991 Institutional research plan: CEZ:AV0Z30420517 Keywords : numerical simulations * hybrid simulations * Vlasov simulations Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 2.372, year: 2007
Large-eddy simulation/Reynolds-averaged Navier-Stokes hybrid schemes for high speed flows
Xiao, Xudong
Three LES/RANS hybrid schemes have been proposed for the prediction of high speed separated flows. Each method couples the k-zeta (Enstrophy) BANS model with an LES subgrid scale one-equation model by using a blending function that is coordinate system independent. Two of these functions are based on turbulence dissipation length scale and grid size, while the third one has no explicit dependence on the grid. To implement the LES/RANS hybrid schemes, a new rescaling-reintroducing method is used to generate time-dependent turbulent inflow conditions. The hybrid schemes have been tested on a Mach 2.88 flow over 25 degree compression-expansion ramp and a Mach 2.79 flow over 20 degree compression ramp. A special computation procedure has been designed to prevent the separation zone from expanding upstream to the recycle-plane. The code is parallelized using Message Passing Interface (MPI) and is optimized for running on IBM-SP3 parallel machine. The scheme was validated first for a flat plate. It was shown that the blending function has to be monotonic to prevent the RANS region from appearing in the LES region. In the 25 deg ramp case, the hybrid schemes provided better agreement with experiment in the recovery region. Grid refinement studies demonstrated the importance of using a grid independent blend function and further improvement with experiment in the recovery region. In the 20 deg ramp case, with a relatively finer grid, the hybrid scheme characterized by grid independent blending function well predicted the flow field in both the separation region and the recovery region. Therefore, with "appropriately" fine grid, current hybrid schemes are promising for the simulation of shock wave/boundary layer interaction problems.
Simulations of enhanced reversed shear TFTR discharges with lower hybrid current drive
International Nuclear Information System (INIS)
Kesner, J.; Bateman, G.
1996-01-01
The BALDUR based BBK code permits predictive simulations of time-dependent tokamak discharges and has the capability to include neutral beam heating, pellet injection, bootstrap currents and lower hybrid current drive. BALDUR contains a theory based multi-regime transport model and previous work has shown excellent agreement with both L-mode and supershot TFTR discharges. These simulations reveal that core transport is dominated by η i and trapped electron modes and the outer region by resistive ballooning. We simulate enhanced reverse shear discharges by beginning with a supershot simulation with a reversed shear profile. Similarly to the TFTR experiments the reversed shear profile is obtained through the programming of the current during startup and the freezing in of these profiles by subsequent heating. At the time of transition into the enhanced confinement regime we turn off the η i and trapped-electron mode transport. We examine the further modification of the plasma current profile that can be obtained with the application of lower hybrid current drive. The results of these simulations will be discussed
Hybrid Reactor Simulation and 3-D Information Display of BWR Out-of-Phase Oscillation
International Nuclear Information System (INIS)
Edwards, Robert; Huang, Zhengyu
2001-01-01
The real-time hybrid reactor simulation (HRS) capability of the Penn State TRIGA reactor has been expanded for boiling water reactor (BWR) out-of-phase behavior. During BWR out-of-phase oscillation half of the core can significantly oscillate out of phase with the other half, while the average power reported by the neutronic instrumentation may show a much lower amplitude for the oscillations. A description of the new HRS is given; three computers are employed to handle all the computations required, including real-time data processing and graph generation. BWR out-of-phase oscillation was successfully simulated. By adjusting the reactivity feedback gains from boiling channels to the TRIGA reactor and to the first harmonic mode power simulation, limit cycle can be generated with both reactor power and the simulated first harmonic power. A 3-D display of spatial power distributions of fundamental mode, first harmonic, and total powers over the reactor cross section is shown
Sensitivity analysis of the titan hybrid deterministic transport code for SPECT simulation
International Nuclear Information System (INIS)
Royston, Katherine K.; Haghighat, Alireza
2011-01-01
Single photon emission computed tomography (SPECT) has been traditionally simulated using Monte Carlo methods. The TITAN code is a hybrid deterministic transport code that has recently been applied to the simulation of a SPECT myocardial perfusion study. For modeling SPECT, the TITAN code uses a discrete ordinates method in the phantom region and a combined simplified ray-tracing algorithm with a fictitious angular quadrature technique to simulate the collimator and generate projection images. In this paper, we compare the results of an experiment with a physical phantom with predictions from the MCNP5 and TITAN codes. While the results of the two codes are in good agreement, they differ from the experimental data by ∼ 21%. In order to understand these large differences, we conduct a sensitivity study by examining the effect of different parameters including heart size, collimator position, collimator simulation parameter, and number of energy groups. (author)
An Investigation of a Hybrid Mixing Timescale Model for PDF Simulations of Turbulent Premixed Flames
Zhou, Hua; Kuron, Mike; Ren, Zhuyin; Lu, Tianfeng; Chen, Jacqueline H.
2016-11-01
Transported probability density function (TPDF) method features the generality for all combustion regimes, which is attractive for turbulent combustion simulations. However, the modeling of micromixing due to molecular diffusion is still considered to be a primary challenge for TPDF method, especially in turbulent premixed flames. Recently, a hybrid mixing rate model for TPDF simulations of turbulent premixed flames has been proposed, which recovers the correct mixing rates in the limits of flamelet regime and broken reaction zone regime while at the same time aims to properly account for the transition in between. In this work, this model is employed in TPDF simulations of turbulent premixed methane-air slot burner flames. The model performance is assessed by comparing the results from both direct numerical simulation (DNS) and conventional constant mechanical-to-scalar mixing rate model. This work is Granted by NSFC 51476087 and 91441202.
Simulation-optimization framework for multi-site multi-season hybrid stochastic streamflow modeling
Srivastav, Roshan; Srinivasan, K.; Sudheer, K. P.
2016-11-01
A simulation-optimization (S-O) framework is developed for the hybrid stochastic modeling of multi-site multi-season streamflows. The multi-objective optimization model formulated is the driver and the multi-site, multi-season hybrid matched block bootstrap model (MHMABB) is the simulation engine within this framework. The multi-site multi-season simulation model is the extension of the existing single-site multi-season simulation model. A robust and efficient evolutionary search based technique, namely, non-dominated sorting based genetic algorithm (NSGA - II) is employed as the solution technique for the multi-objective optimization within the S-O framework. The objective functions employed are related to the preservation of the multi-site critical deficit run sum and the constraints introduced are concerned with the hybrid model parameter space, and the preservation of certain statistics (such as inter-annual dependence and/or skewness of aggregated annual flows). The efficacy of the proposed S-O framework is brought out through a case example from the Colorado River basin. The proposed multi-site multi-season model AMHMABB (whose parameters are obtained from the proposed S-O framework) preserves the temporal as well as the spatial statistics of the historical flows. Also, the other multi-site deficit run characteristics namely, the number of runs, the maximum run length, the mean run sum and the mean run length are well preserved by the AMHMABB model. Overall, the proposed AMHMABB model is able to show better streamflow modeling performance when compared with the simulation based SMHMABB model, plausibly due to the significant role played by: (i) the objective functions related to the preservation of multi-site critical deficit run sum; (ii) the huge hybrid model parameter space available for the evolutionary search and (iii) the constraint on the preservation of the inter-annual dependence. Split-sample validation results indicate that the AMHMABB model is
International Nuclear Information System (INIS)
Barros, R.C. de.
1992-05-01
Presented here is a new numerical nodal method for the simulation of the axial power distribution within nuclear reactors using the one-dimensional one speed kinetics diffusion model with one group of delayed neutron precursors. Our method is based on a spectral analysis of the nodal kinetics equations. These equations are obtained by integrating the original kinetics equations separately over a time step and over a spatial node, and then considering flat approximations for the forward difference terms. These flat approximations are the only approximations that are considered in the method. As a result, the spectral nodal method for space - time reactor kinetics generates numerical solutions for space independent problems or for time independent problems that are completely free from truncation errors. We show numerical results to illustrate the method's accuracy for coarse mesh calculations. (author)
Directory of Open Access Journals (Sweden)
Pietra Paola
2012-04-01
Full Text Available We propose a hybrid classical-quantum model to study the motion of electrons in ultra-scaled confined nanostructures. The transport of charged particles, considered as one dimensional, is described by a quantum effective mass model in the active zone coupled directly to a drift-diffusion problem in the rest of the device. We explain how this hybrid model takes into account the peculiarities due to the strong confinement and we present numerical simulations for a simplified carbon nanotube. Nous proposons un modèle hybride classique-quantique pour décrire le mouvement des électrons dans des nanostructures très fortement confinées. Le transport des particules, consideré unidimensionel, est décrit par un modèle quantique avec masse effective dans la zone active couplé à un problème de dérive-diffusion dans le reste du domaine. Nous expliquons comment ce modèle hybride prend en compte les spécificités de ce très fort confinement et nous présentons des résultats numériques pour un nanotube de carbone simplifié.
Kuniansky, Eve L.
2016-09-22
Understanding karst aquifers, for purposes of their management and protection, poses unique challenges. Karst aquifers are characterized by groundwater flow through conduits (tertiary porosity), and (or) layers with interconnected pores (secondary porosity) and through intergranular porosity (primary or matrix porosity). Since the late 1960s, advances have been made in the development of numerical computer codes and the use of mathematical model applications towards the understanding of dual (primary [matrix] and secondary [fractures and conduits]) porosity groundwater flow processes, as well as characterization and management of karst aquifers. The Floridan aquifer system (FAS) in Florida and parts of Alabama, Georgia, and South Carolina is composed of a thick sequence of predominantly carbonate rocks. Karst features are present over much of its area, especially in Florida where more than 30 first-magnitude springs occur, numerous sinkholes and submerged conduits have been mapped, and numerous circular lakes within sinkhole depressions are present. Different types of mathematical models have been applied for simulation of the FAS. Most of these models are distributed parameter models based on the assumption that, like a sponge, water flows through connected pores within the aquifer system and can be simulated with the same mathematical methods applied to flow through sand and gravel aquifers; these models are usually referred to as porous-equivalent media models. The partial differential equation solved for groundwater flow is the potential flow equation of fluid mechanics, which is used when flow is dominated by potential energy and has been applied for many fluid problems in which kinetic energy terms are dropped from the differential equation solved. In many groundwater model codes (basic MODFLOW), it is assumed that the water has a constant temperature and density and that flow is laminar, such that kinetic energy has minimal impact on flow. Some models have
Global Hybrid Simulation of Alfvenic Waves Associated with Magnetotail Reconnection and Fast Flows
Cheng, L.; Lin, Y.; Wang, X.; Perez, J. D.
2017-12-01
Alfvenic fluctuations have been observed near the magnetotail plasma sheet boundary layer associated with fast flows. In this presentation, we use the Auburn 3-D Global Hybrid code (ANGIE3D) to investigate the generation and propagation of Alfvenic waves in the magnetotail. Shear Alfven waves and kinetic Alfven waves (KAWs) are found to be generated in magnetic reconnection in the plasma sheet as well as in the dipole-like field region of the magnetosphere, carrying Poynting flux along magnetic field lines toward the ionosphere, and the wave structure is strongly altered by the flow braking in the tail. The 3-D structure of the wave electromagnetic field and the associated parallel currents in reconnection and the dipole-like field region is presented. The Alfvenic waves exhibit a turbulence spectrum. The roles of these Alfvenic waves in ion heating is discussed.
Development and Simulation of a Type of Four-Shaft ECVT for a Hybrid Electric Vehicle
Directory of Open Access Journals (Sweden)
Yong Zhang
2016-02-01
Full Text Available In hybrid electric vehicles with power-split configurations, the engine can be decoupled from the wheel and operated with improved fuel economy, while the entire efficiency of the powertrain is affected by the circular electric power flow. Two planetary gear (2-PG sets with adding brakes/clutches, namely a type of four shaft elelctric continuously variable transmission (ECVT can provide multi-mode operation for the powertrain and extend the efficient area. First, a conventional 2-PG AT (Automatic Transmission architecture is investigated. By analyzing and comparing the connection and operating modes based on the kinematic relationship and lever analogy, a feasible four-shaft ECVT architecture with two brakes and two simplified versions are picked. To make a trade-off between fuel economy and configuration complexity, an instantaneous optimal control strategy based on the equivalent consumption minimization strategy (ECMS concept is then developed and employed as the unified optimization method in the simulations of three different configurations. Finally, the simulation results show that the simplified versions are suboptimal sets and the fuel economy is sacrificed by the limits of different modes. From the viewpoint of concept design, a multi-mode power-split configuration is more suitable for hybrid electric vehicles. This research applied a systematic methodology from concept design to energy management optimization, which can provide the guidelines for researchers to select a suitable multi-mode power-split hybrid powertrain.
Comparison of plasma data from ASPERA-3/Mars-Express with a 3-D hybrid simulation
Directory of Open Access Journals (Sweden)
A. Bößwetter
2007-08-01
Full Text Available The ELS and IMA sensors of the ASPERA-3 experiment onboard of Mars-Express (MEX can measure electron as well as ion moments. We compare these measurements for a specific orbit with the simulation results from a 3-D hybrid model. In the hybrid approximation the electrons are modeled as a massless charge-neutralizing fluid, whereas the ions are treated as individual particles. This approach allows gyroradius effects to be included in our model calculations of the Martian plasma environment because the gyroradii of the solar wind protons are in the range of several hundred kilometers and therefore comparable with the characteristic scales of the subsolar ionospheric interaction region. The position of both the bow shock and the Ion Composition Boundary (ICB manifest in the MEX data as well as in the results from the hybrid simulation nearly at the same location. The characteristic features of these boundaries, i.e. an increase of proton density and temperature at the Bow Shock and a transition from solar wind to ionospheric particles at the ICB, are clearly identifiable in the data.
Simulation of a 3D MOT-Optical Molasses Hybrid for Potassium-41 Atoms
Peterson, W. A.; Wrubel, Jonathan
2017-04-01
We report a design and numerical model for a 3D magneto-optical trap (MOT)-optical molasses hybrid for potassium-41 atoms. In this arrangement, the usual quadrupole magnetic field is replaced by an octupole field. The octupole field has a central region of very low magnetic field where our simulations show that the atoms experience an optical molasses, resulting in sub-doppler cooling not possible in a quadrupole MOT. The simulations also show that the presence of the magneto-optical trapping force at the edge of the cooling beams provides a restoring force which cycles atoms through the molasses region. We plan to use this hybrid trap to directly load a far off-resonance optical dipole trap. Because the atoms are recycled for multiple passes through the molasses, we expect a higher phase-space density of atoms loaded into the dipole trap. Similar hybrid cooling schemes should be relevant for lithium-6 and lithium-7, which also have poorly resolved D2 hyperfine structure. Research Corporation for Science Advancement, Cottrell College Science Award.
Energy Management and Simulation of Photovoltaic/Hydrogen /Battery Hybrid Power System
Directory of Open Access Journals (Sweden)
Tariq Kamal
2016-06-01
Full Text Available This manuscript focuses on a hybrid power system combining a solar photovoltaic array and energy storage system based on hydrogen technology (fuel cell, hydrogen tank and electrolyzer and battery. The complete architecture is connected to the national grid through power converters to increase the continuity of power. The proposed a hybrid power system is designed to work under classical-based energy management algorithm. According to the proposed algorithm, the PV has the priority in meeting the load demands. The hydrogen technology is utilized to ensure long-term energy balance. The battery is used as a backup and/or high power device to take care of the load following problems of hydrogen technology during transient. The dynamic performance of a hybrid power system is tested under different solar radiation, temperature and load conditions for the simulation of 24 Hrs. The effectiveness of the proposed system in terms of power sharing, grid stability, power quality and voltage regulation is verified by Matlab simulation results.
Simulation and Parametric Analysis of a Hybrid SOFC-Gas Turbine Power Generation System
International Nuclear Information System (INIS)
Hassan, A.M.; Fahmy
2004-01-01
Combined SOFC-Gas Turbine Power Generation Systems are aimed to increase the power and efficiency obtained from the technology of using high temperature fuel cells by integrating them with gas turbines. Hybrid systems are considered in the last few years as one of the most promising technologies to obtain electric energy from the natural gas at very high efficiency with a serious potential for commercial use. The use of high temperature allows internal reforming for natural gas and thus disparity of fuel composition is allowed. Also air preheating is performed thanks to the high operating cell temperature as a task of energy integration. In this paper a modeling approach is presented for the fuel cell-gas turbine hybrid power generation systems, to obtain the sofc output voltage, power, and the overall hybrid system efficiency. The system has been simulated using HYSYS, the process simulation software to help improving the process understanding and provide a quick system solution. Parametric analysis is also presented in this paper to discuss the effect of some important SOFC operating parameters on the system performance and efficiency
Energy Technology Data Exchange (ETDEWEB)
Sheng, Zheng, E-mail: 19994035@sina.com [College of Meteorology and Oceanography, PLA University of Science and Technology, Nanjing 211101 (China); Wang, Jun; Zhou, Bihua [National Defense Key Laboratory on Lightning Protection and Electromagnetic Camouflage, PLA University of Science and Technology, Nanjing 210007 (China); Zhou, Shudao [College of Meteorology and Oceanography, PLA University of Science and Technology, Nanjing 211101 (China); Collaborative Innovation Center on Forecast and Evaluation of Meteorological Disasters, Nanjing University of Information Science and Technology, Nanjing 210044 (China)
2014-03-15
This paper introduces a novel hybrid optimization algorithm to establish the parameters of chaotic systems. In order to deal with the weaknesses of the traditional cuckoo search algorithm, the proposed adaptive cuckoo search with simulated annealing algorithm is presented, which incorporates the adaptive parameters adjusting operation and the simulated annealing operation in the cuckoo search algorithm. Normally, the parameters of the cuckoo search algorithm are kept constant that may result in decreasing the efficiency of the algorithm. For the purpose of balancing and enhancing the accuracy and convergence rate of the cuckoo search algorithm, the adaptive operation is presented to tune the parameters properly. Besides, the local search capability of cuckoo search algorithm is relatively weak that may decrease the quality of optimization. So the simulated annealing operation is merged into the cuckoo search algorithm to enhance the local search ability and improve the accuracy and reliability of the results. The functionality of the proposed hybrid algorithm is investigated through the Lorenz chaotic system under the noiseless and noise condition, respectively. The numerical results demonstrate that the method can estimate parameters efficiently and accurately in the noiseless and noise condition. Finally, the results are compared with the traditional cuckoo search algorithm, genetic algorithm, and particle swarm optimization algorithm. Simulation results demonstrate the effectiveness and superior performance of the proposed algorithm.
International Nuclear Information System (INIS)
Asaei, Behzad; Habibidoost, Mahdi
2013-01-01
Highlights: • Design, simulation, and manufacturing of a hybrid electric motorcycle are explained. • The electric machine is mounted in the front wheel hub of an ordinary motorcycle. • Two different energy control strategy are implemented. • The simulation results show that the motorcycle performance is improved. • The acceleration is improved and the fuel consumption and pollutions are decreased. - Abstract: In this paper, design, simulation, and conversion of a normal motorcycle to a Hybrid Electric Motorcycle (HEM) is described. At first, a simple model designed and simulated using ADVISOR2002. Then, the controller schematic and its optimized control strategy are described. A 125 cc ICE motorcycle is selected and converted into a HEM. A brushless DC (BLDC) motor assembled in the front wheel and a normal internal combustion engine in the rear wheel propel the motorcycle. The nominal powers are 6.6 kW and 500 W for the ICE and BLDC respectively. The original motorcycle has a Continuous Variable Transmission (CVT) that is the best choice for a HEM power transmission because it can operate in the automatic handling mode and has high efficiency. Moreover, by using the CVT, the ICE can be started while motorcycle is running. Finally, three operating modes of HEM, two implemented energy control strategies, and HEM engine control system by servomotors, and LCD display are explained
Dynamic Modeling and Simulation of an Isolated Hybrid Power System in a Rural Area of China
Directory of Open Access Journals (Sweden)
Bojian Jiang
2018-01-01
Full Text Available In some rural areas in the northwest of China, people are suffering from not only the voltage drop due to long distance transmission but also the power outages due to remoteness and poorly maintained grid. In recent few years, the price of solar energy has been reduced drastically every year in China due to the government policy on renewable energy. In the near future, isolated hybrid power systems for home use could be affordable and used by residences in these rural areas. Thus, it is necessary to design a hybrid power system based on local load and weather condition to check system feasibility and expected performance. It includes load simulation, system sizing, and dynamic system modeling and simulation. This paper firstly introduces current development of renewable energy in China and then goes through the sizing, modeling, and simulation of the system design for a typical remote home in China and finally discusses the system’s availability based on the simulation results. In this paper, the NASA website is the source for weather data, and BEopt is used to generate load data. During system modeling, the MPPT algorithm is much simpler designed than the complex incremental method. A soft starter is adopted with the diesel generator for stability. The charge controller of the battery storage provides external command to the MPPT and diesel PID controller to prevent the battery storage from overcharging. The rms value of the fundamental load voltage is used in the voltage control loop of the inverter.
Design and simulation of a hybrid ventilation system with earth-air heat exchanger
Energy Technology Data Exchange (ETDEWEB)
Athienitis, A.K.; Zhao, M. [Concordia Univ., Centre for Building Studies, Montreal, PQ (Canada). Dept. of Building, Civil and Environmental Engineering; Roy, M. [Martin Roy and Associes Group Conseil Inc., Montreal, PQ (Canada)
2005-07-01
A simulation study was conducted during the design phase of a new circus building in Montreal which includes a hybrid ventilation system through which fresh air is supplied from an earth-air heat exchanger (EAHE). The EAHE has the potential to satisfy the cooling needs of the building and can also be used to preheat fresh air, thereby satisfying one-third or more of the building's heating needs. Another feature of the building is that it uses displacement ventilation by which the air is supplied at low velocities through large diffusers behind the top level seats or under the seats. In this study, computational fluid dynamics (CFD) simulations were carried out to help size the supply and return units of the heating, ventilating and air conditioning (HVAC) system, as well as the exhaust chimney. The primary objective of the CFD simulation was to determine the maximum velocity and temperature in the seated area to ensure thermal comfort. CFD simulation predictions were found to be in good agreement with preliminary measurements taken in the building. In order to monitor the operation of the system over the next year, the underground ducts were equipped with temperature sensors at several depths into the soil. The energy efficiency of the hybrid HVAC system will be assessed and the velocity and temperature distribution in the theatre will be examined under various operating and energy load conditions. 8 refs., 6 figs.
International Nuclear Information System (INIS)
Sheng, Zheng; Wang, Jun; Zhou, Bihua; Zhou, Shudao
2014-01-01
This paper introduces a novel hybrid optimization algorithm to establish the parameters of chaotic systems. In order to deal with the weaknesses of the traditional cuckoo search algorithm, the proposed adaptive cuckoo search with simulated annealing algorithm is presented, which incorporates the adaptive parameters adjusting operation and the simulated annealing operation in the cuckoo search algorithm. Normally, the parameters of the cuckoo search algorithm are kept constant that may result in decreasing the efficiency of the algorithm. For the purpose of balancing and enhancing the accuracy and convergence rate of the cuckoo search algorithm, the adaptive operation is presented to tune the parameters properly. Besides, the local search capability of cuckoo search algorithm is relatively weak that may decrease the quality of optimization. So the simulated annealing operation is merged into the cuckoo search algorithm to enhance the local search ability and improve the accuracy and reliability of the results. The functionality of the proposed hybrid algorithm is investigated through the Lorenz chaotic system under the noiseless and noise condition, respectively. The numerical results demonstrate that the method can estimate parameters efficiently and accurately in the noiseless and noise condition. Finally, the results are compared with the traditional cuckoo search algorithm, genetic algorithm, and particle swarm optimization algorithm. Simulation results demonstrate the effectiveness and superior performance of the proposed algorithm
Yang, L. M.; Shu, C.; Wang, Y.; Sun, Y.
2016-08-01
The sphere function-based gas kinetic scheme (GKS), which was presented by Shu and his coworkers [23] for simulation of inviscid compressible flows, is extended to simulate 3D viscous incompressible and compressible flows in this work. Firstly, we use certain discrete points to represent the spherical surface in the phase velocity space. Then, integrals along the spherical surface for conservation forms of moments, which are needed to recover 3D Navier-Stokes equations, are approximated by integral quadrature. The basic requirement is that these conservation forms of moments can be exactly satisfied by weighted summation of distribution functions at discrete points. It was found that the integral quadrature by eight discrete points on the spherical surface, which forms the D3Q8 discrete velocity model, can exactly match the integral. In this way, the conservative variables and numerical fluxes can be computed by weighted summation of distribution functions at eight discrete points. That is, the application of complicated formulations resultant from integrals can be replaced by a simple solution process. Several numerical examples including laminar flat plate boundary layer, 3D lid-driven cavity flow, steady flow through a 90° bending square duct, transonic flow around DPW-W1 wing and supersonic flow around NACA0012 airfoil are chosen to validate the proposed scheme. Numerical results demonstrate that the present scheme can provide reasonable numerical results for 3D viscous flows.
A kinetic Monte Carlo method for the simulation of massive phase transformations
International Nuclear Information System (INIS)
Bos, C.; Sommer, F.; Mittemeijer, E.J.
2004-01-01
A multi-lattice kinetic Monte Carlo method has been developed for the atomistic simulation of massive phase transformations. Beside sites on the crystal lattices of the parent and product phase, randomly placed sites are incorporated as possible positions. These random sites allow the atoms to take favourable intermediate positions, essential for a realistic description of transformation interfaces. The transformation from fcc to bcc starting from a flat interface with the fcc(1 1 1)//bcc(1 1 0) and fcc[1 1 1-bar]//bcc[0 0 1-bar] orientation in a single component system has been simulated. Growth occurs in two different modes depending on the chosen values of the bond energies. For larger fcc-bcc energy differences, continuous growth is observed with a rough transformation front. For smaller energy differences, plane-by-plane growth is observed. In this growth mode two-dimensional nucleation is required in the next fcc plane after completion of the transformation of the previous fcc plane
Yong, Li; Zhanqi, Gao; Yuefei, Ji; Xiaobin, Hu; Cheng, Sun; Shaogui, Yang; Lianhong, Wang; Qingeng, Wang; Die, Fang
2015-03-21
In this work photodegradation rates and pathways of malachite green were studied under simulated and solar irradiation with the goal of assessing the potential of photolysis as a removal mechanism in real aquatic environment. Factors influencing the photodegradation process were investigated, including pH, humic acid, Fe(2+), Ca(2+), HCO3(-), and NO3(-), of which favorable conditions were optimized by the orthogonal array design under simulated sunlight irradiation in the presence of dissolved oxygen. The degradation processes of malachite green conformed to pseudo first-order kinetics and their degradation rate constants were between 0.0062 and 0.4012 h(-1). Under solar irradiation, the decolorization efficiency of most tests can reach almost 100%, and relatively thorough mineralization could be observed. Forty degradation products were detected by liquid chromatography-mass spectrometry, and thirteen small molecular products were identified by gas chromatography-mass spectrometry. Based on the analyses of the degradation products and calculation of the frontier electron density, the pathways were proposed: decomposition of conjugated structure, N-demethylation reactions, hydroxyl addition reactions, the removal of benzene ring, and the ring-opening reaction. This study has provided a reference, both for photodegradation of malachite green and future safety applications and predictions of decontamination of related triphenylmethane dyes under real conditions. Copyright © 2014 Elsevier B.V. All rights reserved.
Ab initio based kinetic Monte-Carlo simulations of phase transformations in FeCrAl
International Nuclear Information System (INIS)
Olsson, Paer
2015-01-01
Document available in abstract form only, full text follows: Corrosion and erosion in lead cooled reactors can be a serious issue due to the high operating temperature and the necessary flow rates. FeCrAl alloys are under consideration as cladding or as coating for stainless steel cladding tubes for lead cooled reactor concepts. The alumina scale that is formed, as Al segregates to the surface and Fe and Cr rich oxides break off, offers a highly protective layer against lead corrosion in a large range of temperatures. However, there are concerns about the phase stability of the alloy under irradiation conditions and of possible induced alpha-prime precipitation. Here a theoretical model of the ternary FeCrAl alloy is presented, based on density functional theory predictions and linked to a kinetic Monte-Carlo simulation framework. The effect of Al on the FeCr miscibility properties are discussed and the coupling of irradiation induced defects with the solutes are treated. Simulations of the micro-structure evolution are tentatively compared to available experiments. (authors)
Kinetic Monte Carlo Potts Model for Simulating a High Burnup Structure in UO2
International Nuclear Information System (INIS)
Oh, Jae-Yong; Koo, Yang-Hyun; Lee, Byung-Ho
2008-01-01
A Potts model, based on the kinetic Monte Carlo method, was originally developed for magnetic domain evolutions, but it was also proposed as a model for a grain growth in polycrystals due to similarities between Potts domain structures and grain structures. It has modeled various microstructural phenomena such as grain growths, a recrystallization, a sintering, and so on. A high burnup structure (HBS) is observed in the periphery of a high burnup UO 2 fuel. Although its formation mechanism is not clearly understood yet, its characteristics are well recognized: The HBS microstructure consists of very small grains and large bubbles instead of original as-sintered grains. A threshold burnup for the HBS is observed at a local burnup 60-80 Gwd/tM, and the threshold temperature is 1000-1200 .deg. C. Concerning a energy stability, the HBS can be created if the system energy of the HBS is lower than that of the original structure in an irradiated UO 2 . In this paper, a Potts model was implemented for simulating the HBS by calculating system energies, and the simulation results were compared with the HBS characteristics mentioned above
Spatial structure of kinetic energy spectra in LES simulations of flow in an offshore wind farm
Fruh, Wolf-Gerrit; Creech, Angus
2017-04-01
The evolution of wind turbine and wind farm wakes was investigated numerically for the case of Lillgrund wind farm consisting of a tightly packed array of 48 turbines. The simulations for a number of wind directions at a free wind speed of just under the rated wind speed in a neutrally stable atmosphere were carried out using Large-Eddy Simulations with the adaptive Finite-Element CFD solver Fluidity. The results were interpolated from the irregularly spaced mesh nodes onto a regular grid with comparable spatial resolution at horizontal slices at various heights. To investigate the development of the wake as the flow evolves through the array, spectra of the kinetic energy in sections perpendicular to the wind directions within the wake and to the sides of the array were calculated. This paper will present the key features and spectral slopes of the flow as a function of downstream distance from the front turbine through and beyond the array. The main focus will be on the modification of the spectra as the flow crosses a row of turbines followed by its decay in the run-up to the next row, but we will also present to wake decay of the wind farm wake downstream of the array.
Energy Technology Data Exchange (ETDEWEB)
Ebrahimi, Sara; Kompany-Zareh, Mohsen, E-mail: kmpz@dr.com
2016-02-04
Reversible hybridization reaction plays a key role in fundamental biological processes, in many laboratory techniques, and also in DNA based sensing devices. Comprehensive investigation of this process is, therefore, essential for the development of more sophisticated applications. Kinetics and thermodynamics of the hybridization reaction, as a second order process, are systematically investigated with the aid of the soft and hard chemometric methods. Labeling two complementary 21 mer DNA single strands with FAM and Texas red fluorophores, enabled recording of the florescence excitation−emission matrices during the experiments which led to three-way data sets. The presence of fluorescence resonance energy transfer in excitation and emission modes and the closure in concentration mode, made the three-way data arrays rank deficient. To acquire primary chemical information, restricted Tucker3 as a soft method was employed. Herein a model-based method, hard restricted trilinear decomposition, is introduced for in depth analysis of rank deficient three-way data sets. By employing proposed hard method, the nonlinear model parameters as well as the correct profiles could be estimated. In addition, a simple constraint is presented to extract chemically reasonable output profiles regarding the core elements of restricted Tucker3 model. - Highlights: • Hard restricted trilinear decomposition (HrTD) was introduced for model-based analysis of three-way rank deficient data. • DNA hybridization was investigated by two-dimensional fluorescence spectroscopy and soft/hard multi-way techniques. • Restricted Tucker3 analysis enabled accurate estimation of pure FRET profiles in the hybridized form. • HrTD was successfully employed to estimate kinetic and equilibrium parameters of DNA hybridization system. • The performance of the proposed methods in response to different physical stimuli was successfully evaluated.
Vescovi, Dalila; Berzi, Diego; Richard, Patrick; Brodu, Nicolas
2014-01-01
International audience; We use existing 3D Discrete Element simulations of simple shear flows of spheres to evaluate the radial distribution function at contact that enables kinetic theory to correctly predict the pressure and the shear stress, for different values of the collisional coefficient of restitution. Then, we perform 3D Discrete Element simulations of plane flows of frictionless, inelastic spheres, sheared between walls made bumpy by gluing particles in a regular array, at fixed av...
DEFF Research Database (Denmark)
Rolsted, Kamilla; Rapin, Nicolas; Steffansen, Bente
2011-01-01
Substances that compete for the same saturable intestinal transporters may when dosed together lead to altered permeability and hence influence bioavailability. The aim was to simulate kinetic parameters, i.e. K(m) and J(max), for transporter mediated E(1)S permeability across Caco-2 cells...
Coehoorn, R.; van Eersel, H.; Bobbert, P.A.; Janssen, R.A.J.
2015-01-01
The performance of Organic Light Emitting Diodes (OLEDs) is determined by a complex interplay of the charge transport and excitonic processes in the active layer stack. We have developed a three-dimensional kinetic Monte Carlo (kMC) OLED simulation method which includes all these processes in an
N-S/DSMC hybrid simulation of hypersonic flow over blunt body including wakes
Li, Zhonghua; Li, Zhihui; Li, Haiyan; Yang, Yanguang; Jiang, Xinyu
2014-12-01
A hybrid N-S/DSMC method is presented and applied to solve the three-dimensional hypersonic transitional flows by employing the MPC (modular Particle-Continuum) technique based on the N-S and the DSMC method. A sub-relax technique is adopted to deal with information transfer between the N-S and the DSMC. The hypersonic flows over a 70-deg spherically blunted cone under different Kn numbers are simulated using the CFD, DSMC and hybrid N-S/DSMC method. The present computations are found in good agreement with DSMC and experimental results. The present method provides an efficient way to predict the hypersonic aerodynamics in near-continuum transitional flow regime.
Hybrid method based on embedded coupled simulation of vortex particles in grid based solution
Kornev, Nikolai
2017-09-01
The paper presents a novel hybrid approach developed to improve the resolution of concentrated vortices in computational fluid mechanics. The method is based on combination of a grid based and the grid free computational vortex (CVM) methods. The large scale flow structures are simulated on the grid whereas the concentrated structures are modeled using CVM. Due to this combination the advantages of both methods are strengthened whereas the disadvantages are diminished. The procedure of the separation of small concentrated vortices from the large scale ones is based on LES filtering idea. The flow dynamics is governed by two coupled transport equations taking two-way interaction between large and fine structures into account. The fine structures are mapped back to the grid if their size grows due to diffusion. Algorithmic aspects of the hybrid method are discussed. Advantages of the new approach are illustrated on some simple two dimensional canonical flows containing concentrated vortices.
Treatment of simulated odor from RDF plant using ashumale kinetic modelling
International Nuclear Information System (INIS)
Mohd Nahar Othman; Muhd Noor Muhd Yunus; Ku Halim Ku Hamid
2010-01-01
The impact of ambient odour in the vicinity of the Semenyih MSW processing plant, commonly known as RDF plant, can be very negative to the nearby population, causing public restlessness and consequently affecting the business operation and sustain ability of the plant. The precise source of the odour, types, emission level and the meteorological conditions are needed to predict and established the ambient odour level at the perimeter fence of the plant and address it with respect to the ambient standards. To develop the odour gas model for the purpose of treatment is very compulsory because in MSW odour it contain many component of chemical that contribute the smell. Upon modelling using an established package as well as site measurements, the odour level at the perimeter fence of the plant was deduced and found to be marginally high, above the normal ambient level. Based on this issue, a study was made to evaluate the possibility of treating odour using Electron Beam Process. This paper will address and discuss the measurement of ambient concentration of three chemical components of the odour, namely benzene, dimethyl sulfide and trimethyl amine, the dispersion modeling to establish the critical ambient emission level, as well as and kinetic modeling of the treatment process and its experimental validation using a simulated odour. The focus will be made on exploring the use of Ashmuli kinetic modeling to develop correlations between the odour concentrations, odour chemical compositions and electron beam dose with the treatment efficiency, as well as adapting the model for MSW odour controls. (author)
Simulation of uranium oxides reduction kinetics by hydrogen. Reactivities of germination and growth
International Nuclear Information System (INIS)
Brun, C.
1997-01-01
The aim of this work is to simulate the reduction by hydrogen of the tri-uranium octo-oxide U 3 O 8 (obtained by uranium trioxide calcination) into uranium dioxide. The kinetics curves have been obtained by thermal gravimetric analysis, the hydrogen and steam pressures being defined. The geometrical modeling which has allowed to explain the trend of the kinetics curves and of the velocity curves is an anisotropic germination-growth modeling. The powder is supposed to be formed of spherical grains with the same radius. The germs of the new UO 2 phase appear at the surface of the U 3 O 8 grains with a specific germination frequency. The growth reactivity is anisotropic and is very large in the tangential direction to the grains surface. Then, the uranium dioxide growths inside the grain and the limiting step is the grain surface. The variations of the growth reactivity and of the germination specific frequency in terms of the gases partial pressures and of the temperature have been explained by two different mechanisms. The limiting step of the growth mechanism is the desorption of water in the uranium dioxide surface. Concerning the germination mechanism the limiting step is a water desorption too but in the tri-uranium octo-oxide surface. The same geometrical modeling and the same germination and growth mechanisms have been applied to the reduction of a tri-uranium octo-oxide obtained by calcination of hydrated uranium trioxide. The values of the germination specific frequency of this solid are nevertheless weaker than those of the solid obtained by direct calcination of the uranium trioxide. (O.M.)
DENSE MULTIPHASE FLOW SIMULATION: CONTINUUM MODEL FOR POLY-DISPERSED SYSTEMS USING KINETIC THEORY
Energy Technology Data Exchange (ETDEWEB)
Moses Bogere
2011-08-31
The overall objective of the project was to verify the applicability of the FCMOM approach to the kinetic equations describing the particle flow dynamics. For monodispersed systems the fundamental equation governing the particle flow dynamics is the Boltzmann equation. During the project, the FCMOM was successfully applied to several homogeneous and in-homogeneous problems in different flow regimes, demonstrating that the FCMOM has the potential to be used to solve efficiently the Boltzmann equation. However, some relevant issues still need to be resolved, i.e. the homogeneous cooling problem (inelastic particles cases) and the transition between different regimes. In this report, the results obtained in homogeneous conditions are discussed first. Then a discussion of the validation results for in-homogeneous conditions is provided. And finally, a discussion will be provided about the transition between different regimes. Alongside the work on development of FCMOM approach studies were undertaken in order to provide insights into anisotropy or particles kinetics in riser hydrodynamics. This report includes results of studies of multiphase flow with unequal granular temperatures and analysis of momentum re-distribution in risers due to particle-particle and fluid-particle interactions. The study of multiphase flow with unequal granular temperatures entailed both simulation and experimental studies of two particles sizes in a riser and, a brief discussion of what was accomplished will be provided. And finally, a discussion of the analysis done on momentum re-distribution of gas-particles flow in risers will be provided. In particular a discussion of the remaining work needed in order to improve accuracy and predictability of riser hydrodynamics based on two-fluid models and how they can be used to model segregation in risers.
Energy Technology Data Exchange (ETDEWEB)
Daw, C. Stuart; Gao, Zhiming; Smith, David E.; Laclair, Tim J.; Pihl, Josh A.; Edwards, K. Dean
2013-04-08
We compare simulated fuel economy and emissions for both conventional and hybrid class 8 heavy-duty diesel trucks operating over multiple urban and highway driving cycles. Both light and heavy freight loads were considered, and all simulations included full aftertreatment for NOx and particulate emissions controls. The aftertreatment components included a diesel oxidation catalyst (DOC), urea-selective catalytic NOx reduction (SCR), and a catalyzed diesel particulate filter (DPF). Our simulated hybrid powertrain was configured with a pre-transmission parallel drive, with a single electric motor between the clutch and gearbox. A conventional HD truck with equivalent diesel engine and aftertreatment was also simulated for comparison. Our results indicate that hybridization can significantly increase HD fuel economy and improve emissions control in city driving. However, there is less potential hybridization benefit for HD highway driving. A major factor behind the reduced hybridization benefit for highway driving is that there are fewer opportunities to utilize regenerative breaking. Our aftertreatment simulations indicate that opportunities for passive DPF regeneration are much greater for both hybrid and conventional trucks during highway driving due to higher sustained exhaust temperatures. When passive DPF regeneration is extensively utilized, the fuel penalty for particulate control is virtually eliminated, except for the 0.4%-0.9% fuel penalty associated with the slightly higher exhaust backpressure.
Zobnin, A. V.; Usachev, A. D.; Petrov, O. F.; Fortov, V. E.; Thoma, M. H.; Fink, M. A.
2018-03-01
The influence of a dust cloud on the structure of the positive column of a direct current gas discharge in a cylindrical glass tube under milligravity conditions has been studied both experimentally and numerically. The discharge was produced in neon at 60 Pa in a glass tube with a diameter of 30 mm at a discharge current 1 mA. Spherical monodisperse melamine formaldehyde dust particles with a diameter of 6.86 μm were injected into the positive column and formed there a uniform dust cloud with a maximum diameter of 14.4 mm. The shape of the cloud and the dust particle number density were measured. The cloud was stationary in the radial direction and slowly drifted in the axial direction. It was found that in the presence of the dust cloud, the intensity of the neon spectral line with a wavelength by 585.25 nm emitted by the discharge plasma increased by 2.3 times and 2 striations appeared on the anode side of the cloud. A numerical simulation of the discharge was performed using the 2D (quasi-3D) nonlocal self-consistent kinetic model of a longitudinally inhomogeneous axially symmetric positive column [Zobnin et al., Phys. Plasmas 21, 113503 (2014)], which was supplemented by a program module performing a self-consistent calculation of dust particle charges, the plasma recombination rate on dust particles, and ion scattering on dust particles. A new approach to the calculation of particle charges and the screening radius in dense dust clouds is proposed. The results of the simulation are presented, compared with experimental data and discussed. It is demonstrated that for the best agreement between simulated and experimental data, it is necessary to take into account the reflection of electrons from the dust particle surface in order to correctly describe the recombination rate in the cloud, its radial stability, and the dust particle charges.
International Nuclear Information System (INIS)
Yong, Li; Zhanqi, Gao; Yuefei, Ji; Xiaobin, Hu; Cheng, Sun; Shaogui, Yang; Lianhong, Wang; Qingeng, Wang; Die, Fang
2015-01-01
Highlights: • Photofate of malachite green was studied under simulated and natural irradiation. • Favorable conditions for degradation were optimized by the orthogonal array design. • Main ROS for the decomposition were determined by free radical quenchers. • Fifty-three products were determined by LC–MS and GC–MS. • Pathways were proposed with the aid of theoretical calculation. - Abstract: In this work photodegradation rates and pathways of malachite green were studied under simulated and solar irradiation with the goal of assessing the potential of photolysis as a removal mechanism in real aquatic environment. Factors influencing the photodegradation process were investigated, including pH, humic acid, Fe 2+ , Ca 2+ , HCO 3 − , and NO 3 − , of which favorable conditions were optimized by the orthogonal array design under simulated sunlight irradiation in the presence of dissolved oxygen. The degradation processes of malachite green conformed to pseudo first-order kinetics and their degradation rate constants were between 0.0062 and 0.4012 h −1 . Under solar irradiation, the decolorization efficiency of most tests can reach almost 100%, and relatively thorough mineralization could be observed. Forty degradation products were detected by liquid chromatography–mass spectrometry, and thirteen small molecular products were identified by gas chromatography–mass spectrometry. Based on the analyses of the degradation products and calculation of the frontier electron density, the pathways were proposed: decomposition of conjugated structure, N-demethylation reactions, hydroxyl addition reactions, the removal of benzene ring, and the ring-opening reaction. This study has provided a reference, both for photodegradation of malachite green and future safety applications and predictions of decontamination of related triphenylmethane dyes under real conditions
Energy Technology Data Exchange (ETDEWEB)
Yong, Li [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023 (China); Zhanqi, Gao [State Environmental Protection Key Laboratory of Monitoring and Analysis for Organic Pollutants in Surface Water, Jiangsu Provincial Environmental Monitoring Center, Nanjing 210036 (China); Yuefei, Ji [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023 (China); Xiaobin, Hu [School of Life Science, Huzhou University, Huzhou 313000 (China); Cheng, Sun, E-mail: envidean@nju.edu.cn [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023 (China); Shaogui, Yang; Lianhong, Wang; Qingeng, Wang; Die, Fang [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023 (China)
2015-03-21
Highlights: • Photofate of malachite green was studied under simulated and natural irradiation. • Favorable conditions for degradation were optimized by the orthogonal array design. • Main ROS for the decomposition were determined by free radical quenchers. • Fifty-three products were determined by LC–MS and GC–MS. • Pathways were proposed with the aid of theoretical calculation. - Abstract: In this work photodegradation rates and pathways of malachite green were studied under simulated and solar irradiation with the goal of assessing the potential of photolysis as a removal mechanism in real aquatic environment. Factors influencing the photodegradation process were investigated, including pH, humic acid, Fe{sup 2+}, Ca{sup 2+}, HCO{sub 3}{sup −}, and NO{sub 3}{sup −}, of which favorable conditions were optimized by the orthogonal array design under simulated sunlight irradiation in the presence of dissolved oxygen. The degradation processes of malachite green conformed to pseudo first-order kinetics and their degradation rate constants were between 0.0062 and 0.4012 h{sup −1}. Under solar irradiation, the decolorization efficiency of most tests can reach almost 100%, and relatively thorough mineralization could be observed. Forty degradation products were detected by liquid chromatography–mass spectrometry, and thirteen small molecular products were identified by gas chromatography–mass spectrometry. Based on the analyses of the degradation products and calculation of the frontier electron density, the pathways were proposed: decomposition of conjugated structure, N-demethylation reactions, hydroxyl addition reactions, the removal of benzene ring, and the ring-opening reaction. This study has provided a reference, both for photodegradation of malachite green and future safety applications and predictions of decontamination of related triphenylmethane dyes under real conditions.
New one-flavor hybrid Monte Carlo simulation method for lattice fermions with γ5 hermiticity
International Nuclear Information System (INIS)
Ogawa, Kenji
2011-01-01
We propose a new method for Hybrid Monte Carlo (HMC) simulations with odd numbers of dynamical fermions on the lattice. It employs a different approach from polynomial or rational HMC. In this method, γ 5 hermiticity of the lattice Dirac operators is crucial and it can be applied to Wilson, domain-wall, and overlap fermions. We compare HMC simulations with two degenerate flavors and (1+1) degenerate flavors using optimal domain-wall fermions. The ratio of the efficiency, (number of accepted trajectories)/(simulation time), is about 3:2. The relation between pseudofermion action of chirally symmetric lattice fermions in four-dimensional (overlap) and five-dimensional (domain-wall) representation are also analyzed.
An Investigation of a Hybrid Mixing Model for PDF Simulations of Turbulent Premixed Flames
Zhou, Hua; Li, Shan; Wang, Hu; Ren, Zhuyin
2015-11-01
Predictive simulations of turbulent premixed flames over a wide range of Damköhler numbers in the framework of Probability Density Function (PDF) method still remain challenging due to the deficiency in current micro-mixing models. In this work, a hybrid micro-mixing model, valid in both the flamelet regime and broken reaction zone regime, is proposed. A priori testing of this model is first performed by examining the conditional scalar dissipation rate and conditional scalar diffusion in a 3-D direct numerical simulation dataset of a temporally evolving turbulent slot jet flame of lean premixed H2-air in the thin reaction zone regime. Then, this new model is applied to PDF simulations of the Piloted Premixed Jet Burner (PPJB) flames, which are a set of highly shear turbulent premixed flames and feature strong turbulence-chemistry interaction at high Reynolds and Karlovitz numbers. Supported by NSFC 51476087 and NSFC 91441202.
On the use of reverse Brownian motion to accelerate hybrid simulations
Energy Technology Data Exchange (ETDEWEB)
Bakarji, Joseph; Tartakovsky, Daniel M., E-mail: tartakovsky@stanford.edu
2017-04-01
Multiscale and multiphysics simulations are two rapidly developing fields of scientific computing. Efficient coupling of continuum (deterministic or stochastic) constitutive solvers with their discrete (stochastic, particle-based) counterparts is a common challenge in both kinds of simulations. We focus on interfacial, tightly coupled simulations of diffusion that combine continuum and particle-based solvers. The latter employs the reverse Brownian motion (rBm), a Monte Carlo approach that allows one to enforce inhomogeneous Dirichlet, Neumann, or Robin boundary conditions and is trivially parallelizable. We discuss numerical approaches for improving the accuracy of rBm in the presence of inhomogeneous Neumann boundary conditions and alternative strategies for coupling the rBm solver with its continuum counterpart. Numerical experiments are used to investigate the convergence, stability, and computational efficiency of the proposed hybrid algorithm.
High-resolution Hybrid Simulations of Kinetic Plasma Turbulence at Proton Scales
Czech Academy of Sciences Publication Activity Database
Franci, L.; Landi, S.; Matteini, L.; Verdini, A.; Hellinger, Petr
2015-01-01
Roč. 812, č. 1 (2015), 21/1-21/15 ISSN 0004-637X R&D Projects: GA ČR GA15-10057S Institutional support: RVO:67985815 Keywords : plasmas * solar wind * turbulence Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 5.909, year: 2015
International Nuclear Information System (INIS)
Mallet, J.
2012-01-01
This research thesis stands at the crossroad of plasma physics, numerical analysis and applied mathematics. After an introduction presenting the problematic and previous works, the author recalls some basis of classical kinetic models for plasma physics (collisionless kinetic theory and Vlasov equation, collisional kinetic theory with the non-relativistic Maxwell-Fokker-Plansk system) and describes the fundamental properties of the collision operators such as conservation laws, entropy dissipation, and so on. He reports the improvement of a deterministic numerical method to solve the non-relativistic Vlasov-Maxwell system coupled with Fokker-Planck-Landau type operators. The efficiency of each high order scheme is compared. The evolution of the hot spot is studied in the case of thermonuclear reactions in the centre of the pellet in a weakly collisional regime. The author focuses on the simulation of the kinetic electron collisional transport in inertial confinement fusion (ICF) between the laser absorption zone and the ablation front. A new approach is then introduced to reduce the huge computation time obtained with kinetic models. In a last chapter, the kinetic continuous equation in spherical domain is described and a new model is chosen for collisions in order to preserve collision properties
Fast, kinetically self-consistent simulation of RF modulated plasma boundary sheaths
International Nuclear Information System (INIS)
Shihab, Mohammed; Ziegler, Dennis; Brinkmann, Ralf Peter
2012-01-01
A mathematical model is presented which enables the efficient, kinetically self-consistent simulation of RF modulated plasma boundary sheaths in all technically relevant discharge regimes. It is defined on a one-dimensional geometry where a Cartesian x-axis points from the electrode or wall at x E ≡ 0 towards the plasma bulk. An arbitrary endpoint x B is chosen ‘deep in the bulk’. The model consists of a set of kinetic equations for the ions, Boltzmann's relation for the electrons and Poisson's equation for the electrical field. Boundary conditions specify the ion flux at x B and a periodically—not necessarily harmonically—modulated sheath voltage V(t) or sheath charge Q(t). The equations are solved in a statistical sense. However, it is not the well-known particle-in-cell (PIC) scheme that is employed, but an alternative iterative algorithm termed ensemble-in-spacetime (EST). The basis of the scheme is a discretization of the spacetime, the product of the domain [x E , x B ] and the RF period [0, T]. Three modules are called in a sequence. A Monte Carlo module calculates the trajectories of a large set of ions from their start at x B until they reach the electrode at x E , utilizing the potential values on the nodes of the spatio-temporal grid. A harmonic analysis module reconstructs the Fourier modes n im (x) of the ion density n i (x, t) from the calculated trajectories. A field module finally solves the Boltzmann-Poisson equation with the calculated ion densities to generate an updated set of potential values for the spatio-temporal grid. The iteration is started with the potential values of a self-consistent fluid model and terminates when the updates become sufficiently small, i.e. when self-consistency is achieved. A subsequent post-processing determines important quantities, in particular the phase-resolved and phase-averaged values of the ion energy and angular distributions and the total energy flux at the electrode. A drastic reduction of the
Time-domain hybrid method for simulating large amplitude motions of ships advancing in waves
Directory of Open Access Journals (Sweden)
Shukui Liu
2011-03-01
Full Text Available Typical results obtained by a newly developed, nonlinear time domain hybrid method for simulating large amplitude motions of ships advancing with constant forward speed in waves are presented. The method is hybrid in the way of combining a time-domain transient Green function method and a Rankine source method. The present approach employs a simple double integration algorithm with respect to time to simulate the free-surface boundary condition. During the simulation, the diffraction and radiation forces are computed by pressure integration over the mean wetted surface, whereas the incident wave and hydrostatic restoring forces/moments are calculated on the instantaneously wetted surface of the hull. Typical numerical results of application of the method to the seakeeping performance of a standard containership, namely the ITTC S175, are herein presented. Comparisons have been made between the results from the present method, the frequency domain 3D panel method (NEWDRIFT of NTUA-SDL and available experimental data and good agreement has been observed for all studied cases between the results of the present method and comparable other data.
Simulation of hybrid ground-coupled heat pump with domestic hot water heating systems using HVACSIM+
Energy Technology Data Exchange (ETDEWEB)
Cui, Ping; Yang, Hongxing [Department of Building Services Engineering, The Hong Kong Polytechnic University, Hong Kong (China); Spitler, Jeffrey D. [School of Mechanical Engineering, Oklahoma State University (United States); Fang, Zhaohong [Ground Source Heat Pump Research Center, Shandong University of Architecture and Engineering, Jinan (China)
2008-07-01
A hybrid ground-coupled heat pump (HGCHP) with domestic hot water (DHW) supply system has been proposed in this paper for space cooling/heating and DHW supply for residential buildings in hot-climate areas. A simulation model for this hybrid system is established within the HVACSIM+ environment. A sample system, applied for a small residential apartment located in Hong Kong, is hourly simulated in a typical meteorological year. The conventional GCHP system and an electric heater for DHW supply are also modeled and simulated on an hourly basis within the HVACSIM+ for comparison purpose. The results obtained from this case study show that the HGCHP system can effectively alleviate the imbalanced loads of the ground heat exchanger (GHE) and can offer almost 95% DHW demand. The energy saving for DHW heating is about 70% compared with an electric heater. This proposed scheme, i.e. the HGCHP with DHW supply, is suitable to residential buildings in hot-climate areas, such as in Hong Kong. (author)
Simulating Study on Drive System Performance for Hybrid Electric Bus Based on ADVISOR
Directory of Open Access Journals (Sweden)
Wang Xingxing
2017-01-01
Full Text Available Hybrid electric bus has a number of advantages when compared with ordinary passenger cars, but in the dynamic matching and the vehicle performance are difficult to detect, thus limits its development process. In this paper, combined with the actual models, the hybrid electric bus module parameters were modified in the software of ADVISOR (Advanced Vehicle Simulator, main including: module of the vehicle, the wheel module, motor module, a battery module and engine module, three kinds of bus models for A, B and C were established, and the related performance that need to be analyzed was set up, such as acceleration, gradability, emissions and energy utilization and so on, in order to ensure the vehicle running in the same environment and convenient for comparison, a fixed vehicle driving cycles was chose, then the simulation results was analyzed, and the various performance was compared with the dynamic indicators and economic indicators which determined by referencing of traditional city bus standard and each other, and finally, the performance optimal model of B was chose out which can meet the demand, its related performance parameters of the simulation results are as follows: the best gradability is 26%, maximum speed is 72.7km/h, maximum acceleration is 1.7m/s2, 0~50km/h acceleration time is 9.5s and fuel consumption is 25L/km.
Directory of Open Access Journals (Sweden)
Shobha Regmi
2017-01-01
Full Text Available Adsorption kinetics of dextromethorphan (DXM syrup in simulated gastric and intestinal fluids onto activated charcoal (AC were investigated in an in vitro model. The adsorption studies were performed as a function of time, initial concentration, and temperature. The quantification of DXM adsorbed onto AC was obtained from the Langmuir adsorption isotherms using HPLC. The maximum adsorption capacities (at 95% confidence limits of AC for DXM were 111.615 [106.38; 126.85] mg in simulated intestinal environment (pH 6.8 and 78.314 [86.206; 70.422] mg in simulated gastric environment (pH 1.2. The adsorption capacity of AC for DXM in simulated gastric fluid (pH 1.2 was not significantly different from the adoption capacity of AC for DXM in simulated intestinal fluid (pH 6.8. Moreover, the adsorption kinetics behavior of dextromethorphan onto AC followed pseudo-second-order kinetics. Our results show that AC in therapeutically acceptable doses can be beneficial in the majority of oral overdose of DXM.
Energy Technology Data Exchange (ETDEWEB)
Nandipati, Giridhar, E-mail: giridhar.nandipati@pnnl.gov [Pacific Northwest National Laboratory, Richland, WA (United States); Setyawan, Wahyu; Heinisch, Howard L. [Pacific Northwest National Laboratory, Richland, WA (United States); Roche, Kenneth J. [Pacific Northwest National Laboratory, Richland, WA (United States); Department of Physics, University of Washington, Seattle, WA 98195 (United States); Kurtz, Richard J. [Pacific Northwest National Laboratory, Richland, WA (United States); Wirth, Brian D. [University of Tennessee, Knoxville, TN (United States)
2015-07-15
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) exhibits 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.
Energy Technology Data Exchange (ETDEWEB)
Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.; Roche, Kenneth J.; Kurtz, Richard J.; Wirth, Brian D.
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) exhibits 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.
Lattice Boltzmann method and gas-kinetic BGK scheme in the low-Mach number viscous flow simulations
International Nuclear Information System (INIS)
Xu Kun; He Xiaoyi
2003-01-01
Both lattice Boltzmann method (LBM) and the gas-kinetic BGK scheme are based on the numerical discretization of the Boltzmann equation with collisional models, such as, the Bhatnagar-Gross-Krook (BGK) model. LBM tracks limited number of particles and the viscous flow behavior emerges automatically from the intrinsic particle stream and collisions process. On the other hand, the gas-kinetic BGK scheme is a finite volume scheme, where the time-dependent gas distribution function with continuous particle velocity space is constructed and used in the evaluation of the numerical fluxes across cell interfaces. Currently, LBM is mainly used for low Mach number, nearly incompressible flow simulation. For the gas-kinetic scheme, the application is focusing on the high speed compressible flows. In this paper, we are going to compare both schemes in the isothermal low-Mach number flow simulations. The methodology for developing both schemes will be clarified through the introduction of operator splitting Boltzmann model and operator averaging Boltzmann model. From the operator splitting Boltzmann model, the error rooted in many kinetic schemes, which are based on the decoupling of particle transport and collision, can be easily understood. As to the test case, we choose to use the 2D cavity flow since it is one of the most extensively studied cases. Detailed simulation results with different Reynolds numbers, as well as the benchmark solutions, are presented
3-D Hybrid Simulation of Quasi-Parallel Bow Shock and Its Effects on the Magnetosphere
International Nuclear Information System (INIS)
Lin, Y.; Wang, X.Y.
2005-01-01
A three-dimensional (3-D) global-scale hybrid simulation is carried out for the structure of the quasi-parallel bow shock, in particular the foreshock waves and pressure pulses. The wave evolution and interaction with the dayside magnetosphere are discussed. It is shown that diamagnetic cavities are generated in the turbulent foreshock due to the ion beam plasma interaction, and these compressional pulses lead to strong surface perturbations at the magnetopause and Alfven waves/field line resonance in the magnetosphere
Simulation of Evacuated Tube Collector and Storage of Hybrid Air-conditioning System
Directory of Open Access Journals (Sweden)
Mustafa Ahmed Abdulhussain
2018-02-01
Full Text Available The CFD transient simulation of superheating the refrigerant R410 through the heat exchange with the evacuated tube water heating system of the hybrid split air conditioner that is subjected to solar radiation of constant intensity with the contribution of fan accelerated air is performed by the ANSYS-CFX code. The comparison with experimental work showed a minimum percentage error 8% of the predicted refrigerant evaporative heat transfer with storage tank horizontal tubing. In addition, the results denoted high absorption rate for the evacuated tubes, reducing highly reversed heat transmission for the circulated water.
International Nuclear Information System (INIS)
Morse, R.L.
1979-06-01
Hybrid codes have been developed to simulate high density, high β confined plasmas. The major areas of application have been end plugging and heating of linear confinement systems. In particular, significant progress has been made in understanding the role of line and recombination radiation in recent experiments which showed large increases in energy confinement times from the use of solid end plugs. Another accomplishment is the conception and theoretical analysis of an efficient, low frequency, axial heating method which we believe could significantly increase the attractiveness of linear systems as reactors
Wolthers, M.; Di Tommaso, D.; Du, Zhimei; de Leeuw, Nora H.
2013-01-01
It is generally accepted that cation dehydration is the rate-limiting step to crystal growth from aqueous solution. Here we employ classical molecular dynamics simulations to show that the water exchange frequency at structurally distinct calcium sites in the calcite surface varies by about two
New hybrid voxelized/analytical primitive in Monte Carlo simulations for medical applications
International Nuclear Information System (INIS)
Bert, Julien; Lemaréchal, Yannick; Visvikis, Dimitris
2016-01-01
Monte Carlo simulations (MCS) applied in particle physics play a key role in medical imaging and particle therapy. In such simulations, particles are transported through voxelized phantoms derived from predominantly patient CT images. However, such voxelized object representation limits the incorporation of fine elements, such as artificial implants from CAD modeling or anatomical and functional details extracted from other imaging modalities. In this work we propose a new hYbrid Voxelized/ANalytical primitive (YVAN) that combines both voxelized and analytical object descriptions within the same MCS, without the need to simultaneously run two parallel simulations, which is the current gold standard methodology. Given that YVAN is simply a new primitive object, it does not require any modifications on the underlying MC navigation code. The new proposed primitive was assessed through a first simple MCS. Results from the YVAN primitive were compared against an MCS using a pure analytical geometry and the layer mass geometry concept. A perfect agreement was found between these simulations, leading to the conclusion that the new hybrid primitive is able to accurately and efficiently handle phantoms defined by a mixture of voxelized and analytical objects. In addition, two application-based evaluation studies in coronary angiography and intra-operative radiotherapy showed that the use of YVAN was 6.5% and 12.2% faster than the layered mass geometry method, respectively, without any associated loss of accuracy. However, the simplification advantages and differences in computational time improvements obtained with YVAN depend on the relative proportion of the analytical and voxelized structures used in the simulation as well as the size and number of triangles used in the description of the analytical object meshes. (paper)
New hybrid voxelized/analytical primitive in Monte Carlo simulations for medical applications.
Bert, Julien; Lemaréchal, Yannick; Visvikis, Dimitris
2016-05-07
Monte Carlo simulations (MCS) applied in particle physics play a key role in medical imaging and particle therapy. In such simulations, particles are transported through voxelized phantoms derived from predominantly patient CT images. However, such voxelized object representation limits the incorporation of fine elements, such as artificial implants from CAD modeling or anatomical and functional details extracted from other imaging modalities. In this work we propose a new hYbrid Voxelized/ANalytical primitive (YVAN) that combines both voxelized and analytical object descriptions within the same MCS, without the need to simultaneously run two parallel simulations, which is the current gold standard methodology. Given that YVAN is simply a new primitive object, it does not require any modifications on the underlying MC navigation code. The new proposed primitive was assessed through a first simple MCS. Results from the YVAN primitive were compared against an MCS using a pure analytical geometry and the layer mass geometry concept. A perfect agreement was found between these simulations, leading to the conclusion that the new hybrid primitive is able to accurately and efficiently handle phantoms defined by a mixture of voxelized and analytical objects. In addition, two application-based evaluation studies in coronary angiography and intra-operative radiotherapy showed that the use of YVAN was 6.5% and 12.2% faster than the layered mass geometry method, respectively, without any associated loss of accuracy. However, the simplification advantages and differences in computational time improvements obtained with YVAN depend on the relative proportion of the analytical and voxelized structures used in the simulation as well as the size and number of triangles used in the description of the analytical object meshes.
Plasma pressure tensor effects on reconnection: Hybrid and Hall-magnetohydrodynamics simulations
International Nuclear Information System (INIS)
Yin Lin; Winske, Dan
2003-01-01
Collisionless reconnection is studied using two-dimensional (2-D) hybrid (particle ions, massless fluid electrons) and Hall-magnetohydrodynamics (Hall-MHD) simulations. Both use the full electron pressure tensor instead of a localized resistivity in Ohm's law to initiate reconnection; an initial perturbation or boundary driving to the equilibrium is used. The initial configurations include one-dimensional (1-D) and 2-D current sheets both with and without a guide field. Electron dynamics from the two calculations are compared, and overall agreement is found between the calculations in both reconnection rate and global configuration [L. Yin et al., J. Geophys. Res. 106, 10761 (2001)]. It is shown that the electron drifts in the small-transverse-scale fields near the X point cause the electron motion to decouple from the ion motion, and that reconnection occurs due to electron viscous effects contained in the off-diagonal terms of the electron pressure tensor. Comparing the hybrid and Hall-MHD simulations shows that effects of the off-diagonal terms in the ion pressure tensor, i.e., the ion gyro-radius effects, are necessary in order to model correctly the ion out-of-plane motion. It is shown that these effects can be modeled efficiently in a particle Hall-MHD simulation in which particle ions are used in a predictor/corrector manner to implement ion gyro-radius corrections [L. Yin et al., Phys. Plasmas 9, 2575 (2002)]. For modeling reconnection in large systems, a new integrated approach is examined in which Hall-MHD calculations using a full electron pressure tensor model is embedded inside a MHD simulation. The embedded simulation of current sheet thinning and reconnection dynamics in a realistic 2-D magnetotail equilibrium exhibits smooth transitions of plasma and field quantities between the two regions, with small-scale physics represented well in the compressed current sheet and in the near-X-point region
Lattice Boltzmann Simulation of Kinetic Isotope Effect During Snow Crystal Formation
Lu, G.; Depaolo, D. J.; Kang, Q.; Zhang, D.
2007-12-01
The isotopic composition of precipitation, especially that of snow, plays a special role in the global hydrological cycle and in reconstruction of past climates using polar ice cores. The fractionation of the major water isotope species (HHO, HDO, HHO-18) during ice crystal formation is critical to understanding the global distribution of isotopes in precipitation. Ice crystal growth in clouds is traditionally treated with a spherically-symmetric steady state diffusion model, with semi-empirical modifications added to account for ventilation and for complex crystal morphology. Although it is known that crystal growth rate, which depends largely on the degree of vapor over- saturation, determines crystal morphology, there are no quantitative models that relate morphology to the vapor saturation factor. Since kinetic (vapor phase diffusion-controlled) isotopic fractionation also depends on growth rate, there should be direct relationships between vapor saturation, crystal morphology, and crystal isotopic composition. We use a 2D lattice Boltzmann model to simulate diffusion-controlled ice crystal growth from vapor- oversaturated air. In the model, crystals grow solely according to the diffusive fluxes just above the crystal surfaces, and hence crystal morphology arises from the initial and boundary conditions in the model and does not need to be specified a priori. Crystal growth patterns can be varied between random growth and deterministic growth (along the maximum concentration gradient for example). The input parameters needed are the isotope- dependent vapor deposition rate constant (k) and the water vapor diffusivity in air (D). The values of both k and D can be computed from kinetic theory, and there are also experimentally determined values of D. The deduced values of k are uncertain to the extent that the condensation coefficient for ice is uncertain. The ratio D/k is a length (order 1 micron) that determines the minimum scale of dendritic growth features
Meer, van der A.A.; Hendriks, R.L.; Gibescu, M.; Ferreira, J.A.; Kling, W.L.
2011-01-01
This paper deals with the inclusion of VSC-HVdc transmission schemes into stability-type simulations by hybrid methods. These methods allow selected parts of the network to be simulated in detail by including electro-magnetic behaviour of devices and network elements whereas the remainder of the
Energy Technology Data Exchange (ETDEWEB)
Braunschweig, B
1998-04-22
Numerous scientific and technical domains make constant use of dynamical simulations. Such simulators are put in the hands of a growing number of users. This phenomenon is due both to the extraordinary increase in computing performance, and to better graphical user interfaces which make simulation models easy to operate. But simulators are still computer programs which produce series of numbers from other series of numbers, even if they are displayed graphically. This thesis presents new interaction paradigms between a dynamical simulator and its user. The simulator produces a self-made interpretation of its results, thanks to a dedicated representation of its domain with objects. It shows dominant cyclic mechanisms identified by their instantaneous loop gain estimates, it uses a notion of episodes for splitting the simulation into homogeneous time intervals, and completes this by animations which rely on the graphical structure of the system. These new approaches are demonstrated with examples from chemical kinetics, because of the energic and exemplary characteristics of the encountered behaviors. They are implemented in the Spike software, Software Platform for Interactive Chemical Kinetics Experiments. Similar concepts are also shown in two other domains: interpretation of seismic wave propagation, and simulation of large projects. (author) 95 refs.
Fatchurrohman, N.; Chia, S. T.
2017-10-01
Most commercial vehicles use brake calliper made of grey cast iron (GCI) which possesses heavy weight. This contributes to the total weight of the vehicle which can lead to higher fuel consumption. Another major problem is GCI calliper tends to deflect during clamping action, known as “bending of bridge”. This will result in extended pedal travel. Magnesium metal matrix composites (Mg-MMC) has a potential application in the automotive industry since it having a lower density, higher strength and very good modulus of elasticity as compared to GCI. This paper proposed initial development of hybrid Mg-MMC brake calliper. This was achieved by analyzing the performance of hybrid nano-micro reinforced Mg-MMC and comparing with the conventional GCI brake calliper. It was performed using simulation in ANSYS, a finite element analysis (FEA) software. The results show that hybrid Mg-MMC has better performance in terms of reduction the weight of the brake calliper, reduction in total deformation/deflection and better ability to withstand equivalent elastic strain.
Energy Technology Data Exchange (ETDEWEB)
Yu, Yuqi; Wang, Jinan; Shao, Qiang, E-mail: qshao@mail.shcnc.ac.cn, E-mail: Jiye.Shi@ucb.com, E-mail: wlzhu@mail.shcnc.ac.cn; Zhu, Weiliang, E-mail: qshao@mail.shcnc.ac.cn, E-mail: Jiye.Shi@ucb.com, E-mail: wlzhu@mail.shcnc.ac.cn [ACS Key Laboratory of Receptor Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 (China); Shi, Jiye, E-mail: qshao@mail.shcnc.ac.cn, E-mail: Jiye.Shi@ucb.com, E-mail: wlzhu@mail.shcnc.ac.cn [UCB Pharma, 216 Bath Road, Slough SL1 4EN (United Kingdom)
2015-03-28
The application of temperature replica exchange molecular dynamics (REMD) simulation on protein motion is limited by its huge requirement of computational resource, particularly when explicit solvent model is implemented. In the previous study, we developed a velocity-scaling optimized hybrid explicit/implicit solvent REMD method with the hope to reduce the temperature (replica) number on the premise of maintaining high sampling efficiency. In this study, we utilized this method to characterize and energetically identify the conformational transition pathway of a protein model, the N-terminal domain of calmodulin. In comparison to the standard explicit solvent REMD simulation, the hybrid REMD is much less computationally expensive but, meanwhile, gives accurate evaluation of the structural and thermodynamic properties of the conformational transition which are in well agreement with the standard REMD simulation. Therefore, the hybrid REMD could highly increase the computational efficiency and thus expand the application of REMD simulation to larger-size protein systems.
Energy Technology Data Exchange (ETDEWEB)
Okada, Sohei; Kusama, Yasuo; Ito, Masayuki; Yagi, Toshiaki; Yoshikawa, Masato (Japan Atomic Energy Research Inst., Takasaki, Gunma. Takasaki Radiation Chemistry Research Establishment)
1982-12-01
In the type test of the electric cables installed in reactor containment vessels, it is considerably difficult to perform the testing over a year once in a while to simulate the accidental environment containing radiation and high temperature steam. Two requirements which seem to be more realistic as compared with the above mentioned testing method are inconsistent with each other. To solve this problem, a general rule of deterioration or the expression by an equation is necessary, which enables the extrapolation to show that a short term testing stands on the safety side. The authors have tried to numerically analyze the change of mechanical characteristics of ethylene-propylene rubber (EPR) and Hypalon which are, important as the materials for PH cables (fire-retardant, EP rubber-insulated, chlorosulfonated polyethylene-sheathed cable), in a complex environment of radiation, steam and chemical spray simulating PWR LOCA conditions. In this report, a method is proposed to analyze and estimate the properties by the regression analysis technique on the basis of reaction kinetics, and the analyzed results are described in the order of experiment, analysis method and the results and consideration. The deterioration of the elongation P = e/esub(o) of EPR and Hypalon in the above described complex environment can be represented by the equation - dP/dt = KPsup(n). The exponent n varied in the cases when air is contained or not in that environment, suggesting that the different reactions are dominant in both conditions, respectively. For EPR, n was close to 2 if air was not contained and close to 1 if air was contained in the system.
Steady state likelihood ratio sensitivity analysis for stiff kinetic Monte Carlo simulations.
Núñez, M; Vlachos, D G
2015-01-28
Kinetic Monte Carlo simulation is an integral tool in the study of complex physical phenomena present in applications ranging from heterogeneous catalysis to biological systems to crystal growth and atmospheric sciences. Sensitivity analysis is useful for identifying important parameters and rate-determining steps, but the finite-difference application of sensitivity analysis is computationally demanding. Techniques based on the likelihood ratio method reduce the computational cost of sensitivity analysis by obtaining all gradient information in a single run. However, we show that disparity in time scales of microscopic events, which is ubiquitous in real systems, introduces drastic statistical noise into derivative estimates for parameters affecting the fast events. In this work, the steady-state likelihood ratio sensitivity analysis is extended to singularly perturbed systems by invoking partial equilibration for fast reactions, that is, by working on the fast and slow manifolds of the chemistry. Derivatives on each time scale are computed independently and combined to the desired sensitivity coefficients to considerably reduce the noise in derivative estimates for stiff systems. The approach is demonstrated in an analytically solvable linear system.
Directory of Open Access Journals (Sweden)
A. C. Mathpati
2018-03-01
Full Text Available Lipases, a subclass of hydrolases, have gained a lot of importance as they can catalyze esterification, transesterification and hydrolysis reaction in non-aqueous media. Lipases are also widely used for kinetic resolution of racemic alcohols into enantiopure compounds. The lipase activity is affected by organic solvents due to changes in the conformational rigidity of enzymes, the active site, or altering the solvation of the transition state. The activity of lipases strongly depends on the logP value of solvents. Molecular dynamics (MD can help to understand the effect of solvents on lipase conformation as well as protein-ligand complex. In this work, MD simulations of Burkholderia cepacia lipase (BCL and complex between R and S conformation of acetylated form of 1-phenylethanol with BCL using gromacs have been carried in various organic solvents. The RMSD values were within the range of 0.15 to 0.20 nm and radius of gyration was found to be with 1.65 to 1.9 nm. Major changes in the B factor compared to reference structure were observed between residues 60 to 80, 120 to 150 and 240 to 260. Higher unfolding was observed in toluene and diethyl ether compared to hexane and acetonitrile. R acetylated complex was found to favorably bind BCL compared to S form. The predicted enantioselectivity were in good agreement with the experimental data.
International Nuclear Information System (INIS)
Procassini, R.J.; Birdsall, C.K.; Morse, E.C.
1990-01-01
A fully kinetic particle-in-cell (PIC) model is used to self-consistently determine the steady-state potential profile in a collisionless plasma that contacts a floating, absorbing boundary. To balance the flow of particles to the wall, a distributed source region is used to inject particles into the one-dimensional system. The effect of the particle source distribution function on the source region and collector sheath potential drops, and particle velocity distributions is investigated. The ion source functions proposed by Emmert et al. [Phys. Fluids 23, 803 (1980)] and Bissell and Johnson [Phys. Fluids 30, 779 (1987)] (and various combinations of these) are used for the injection of both ions and electrons. The values of the potential drops obtained from the PIC simulations are compared to those from the theories of Emmert et al., Bissell and Johnson, and Scheuer and Emmert [Phys. Fluids 31, 3645 (1988)], all of which assume that the electron density is related to the plasma potential via the Boltzmann relation. The values of the source region and total potential drop are found to depend on the choice of the electron source function, as well as the ion source function. The question of an infinite electric field at the plasma--sheath interface, which arises in the analyses of Bissell and Johnson and Scheuer and Emmert, is also addressed
An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene
Directory of Open Access Journals (Sweden)
Kehua Zhong
2017-07-01
Full Text Available The Li+ diffusion coefficients in Li+-adsorbed graphene systems were determined by combining first-principle calculations based on density functional theory with Kinetic Monte Carlo simulations. The calculated results indicate that the interactions between Li ions have a very important influence on lithium diffusion. Based on energy barriers directly obtained from first-principle calculations for single-Li+ and two-Li+ adsorbed systems, a new equation predicting energy barriers with more than two Li ions was deduced. Furthermore, it is found that the temperature dependence of Li+ diffusion coefficients fits well to the Arrhenius equation, rather than meeting the equation from electrochemical impedance spectroscopy applied to estimate experimental diffusion coefficients. Moreover, the calculated results also reveal that Li+ concentration dependence of diffusion coefficients roughly fits to the equation from electrochemical impedance spectroscopy in a low concentration region; however, it seriously deviates from the equation in a high concentration region. So, the equation from electrochemical impedance spectroscopy technique could not be simply used to estimate the Li+ diffusion coefficient for all Li+-adsorbed graphene systems with various Li+ concentrations. Our work suggests that interactions between Li ions, and among Li ion and host atoms will influence the Li+ diffusion, which determines that the Li+ intercalation dependence of Li+ diffusion coefficient should be changed and complex.
Carbajal Gomez, Leopoldo; Del-Castillo-Negrete, Diego
2017-10-01
Developing avoidance or mitigation strategies of runaway electrons (RE) for the safe operation of ITER is imperative. Synchrotron radiation (SR) of RE is routinely used in current tokamak experiments to diagnose RE. We present the results of a newly developed camera diagnostic of SR for full-orbit kinetic simulations of RE in DIII-D-like plasmas that simultaneously includes: full-orbit effects, information of the spectral and angular distribution of SR of each electron, and basic geometric optics of a camera. We observe a strong dependence of the SR measured by the camera on the pitch angle distribution of RE, namely we find that crescent shapes of the SR on the camera pictures relate to RE distributions with small pitch angles, while ellipse shapes relate to distributions of RE with larger pitch angles. A weak dependence of the SR measured by the camera with the RE energy, value of the q-profile at the edge, and the chosen range of wavelengths is found. Furthermore, we observe that oversimplifying the angular distribution of the SR changes the synchrotron spectra and overestimates its amplitude. Research sponsored by the LDRD Program of ORNL, managed by UT-Battelle, LLC, for the U. S. DoE.
Kinetic and kinematic analysis of stamping impacts during simulated rucking in rugby union.
Oudshoorn, Bodil Y; Driscoll, Heather F; Dunn, Marcus; James, David
2018-04-01
Laceration injuries account for up to 23% of injuries in rugby union. They are frequently caused by studded footwear as a result of a player stamping onto another player during the ruck. Little is known about the kinetics and kinematics of rugby stamping impacts; current test methods assessing laceration injury risk of stud designs therefore lack informed test parameters. In this study, twelve participants stamped on an anthropomorphic test device in a one-on-one simulated ruck setting. Velocity and inclination angle of the foot prior to impact was determined from high-speed video footage. Total stamping force and individual stud force were measured using pressure sensors. Mean foot inbound velocity was 4.3 m ∙ s -1 (range 2.1-6.3 m ∙ s -1 ). Mean peak total force was 1246 N and mean peak stud force was 214 N. The total mean effective mass during stamping was 6.6 kg (range: 1.6-13.5 kg) and stud effective mass was 1.2 kg (range: 0.5-2.9 kg). These results provide representative test parameters for mechanical test devices designed to assess laceration injury risk of studded footwear for rugby union.
Directory of Open Access Journals (Sweden)
Katrašnik T.
2013-05-01
Full Text Available The paper presents a mechanistic system level simulation model for mode/big hybrid and conventional vehicle topologies. The paper addresses the Dynamic interaction between different domains: internal combustion engine. exhaust after treatment devices, electric components. mechanical drive train. cooling circuit system and corresponding control units. To achieve a good ratio between accuracy. predictability and computational speed of the model an innovative time domain decoupling is presented, which is based on applying domain specific integration steps to ditferent domains and subsequent consistent cross-domain coupling ol’thefluxes. In addition, a computationally efficient frunieveork for transporting active and passive gaseous species is introduced to combine computational efficiency with the need for modeling pollutant transport in the gas path. The applicability and versatility of the mechanistic system level simulations model is presented through analyses of transient phenomena caused by the high interdependency of the sub-systems, i.e. domains. Results of a hyt’hrid vehicle are compared to results of a conventional vehicle to highlight differences in operating regimes of partiular components that are inherent to particular poster train topology. L’article présente un modèle de simulation au niveau mécanique destiné à la modélisation de topologies de véhicules hydrides et conventionnels. L’article décrit l’interaction dynamique entre différents domaines : moteur à combustion interne, dispositifs de post-traitement d’échappement, composants électriques, chaîne cinématique mécanique, circuit de refroidissement et les unités de contrôle correspondantes. Afin d’obtenir un rapport correct entre précision, prévisibilité et vitesse de calculs du modèle, un découplage innovant du domaine temporel est présenté, lequel est basé sur l’application à différents domaines, d’étapes d’intégration sp
Modeling And Simulation As The Basis For Hybridity In The Graphic Discipline Learning/Teaching Area
Directory of Open Access Journals (Sweden)
Jana Žiljak Vujić
2009-01-01
Full Text Available Only some fifteen years have passed since the scientific graphics discipline was established. In the transition period from the College of Graphics to «Integrated Graphic Technology Studies» to the contemporary Faculty of Graphics Arts with the University in Zagreb, three main periods of development can be noted: digital printing, computer prepress and automatic procedures in postpress packaging production. Computer technology has enabled a change in the methodology of teaching graphics technology and studying it on the level of secondary and higher education. The task has been set to create tools for simulating printing processes in order to master the program through a hybrid system consisting of methods that are separate in relation to one another: learning with the help of digital models and checking in the actual real system. We are setting a hybrid project for teaching because the overall acquired knowledge is the result of completely different methods. The first method is on the free programs level functioning without consequences. Everything remains as a record in the knowledge database that can be analyzed, statistically processed and repeated with new parameter values of the system being researched. The second method uses the actual real system where the results are in proving the value of new knowledge and this is something that encourages and stimulates new cycles of hybrid behavior in mastering programs. This is the area where individual learning incurs. The hybrid method allows the possibility of studying actual situations on a computer model, proving it on an actual real model and entering the area of learning envisaging future development.
Modeling and Simulation as the Basis for Hybridity in the Graphic Discipline Learning/Teaching Area
Directory of Open Access Journals (Sweden)
Vilko Ziljak
2009-11-01
Full Text Available Only some fifteen years have passed since the scientific graphics discipline was established. In the transition period from the College of Graphics to «Integrated Graphic Technology Studies» to the contemporary Faculty of Graphics Arts with the University in Zagreb, three main periods of development can be noted: digital printing, computer prepress and automatic procedures in postpress packaging production. Computer technology has enabled a change in the methodology of teaching graphics technology and studying it on the level of secondary and higher education. The task has been set to create tools for simulating printing processes in order to master the program through a hybrid system consisting of methods that are separate in relation to one another: learning with the help of digital models and checking in the actual real system. We are setting a hybrid project for teaching because the overall acquired knowledge is the result of completely different methods. The first method is on the free programs level functioning without consequences. Everything remains as a record in the knowledge database that can be analyzed, statistically processed and repeated with new parameter values of the system being researched. The second method uses the actual real system where the results are in proving the value of new knowledge and this is something that encourages and stimulates new cycles of hybrid behavior in mastering programs. This is the area where individual learning incurs. The hybrid method allows the possibility of studying actual situations on a computer model, proving it on an actual real model and entering the area of learning envisaging future development.
A hybrid model for the computationally-efficient simulation of the cerebellar granular layer
Directory of Open Access Journals (Sweden)
Anna eCattani
2016-04-01
Full Text Available The aim of the present paper is to efficiently describe the membrane potential dynamics of neural populations formed by species having a high density difference in specific brain areas. We propose a hybrid model whose main ingredients are a conductance-based model (ODE system and its continuous counterpart (PDE system obtained through a limit process in which the number of neurons confined in a bounded region of the brain tissue is sent to infinity. Specifically, in the discrete model, each cell is described by a set of time-dependent variables, whereas in the continuum model, cells are grouped into populations that are described by a set of continuous variables.Communications between populations, which translate into interactions among the discrete and the continuous models, are the essence of the hybrid model we present here. The cerebellum and cerebellum-like structures show in their granular layer a large difference in the relative density of neuronal species making them a natural testing ground for our hybrid model. By reconstructing the ensemble activity of the cerebellar granular layer network and by comparing our results to a more realistic computational network, we demonstrate that our description of the network activity, even though it is not biophysically detailed, is still capable of reproducing salient features of neural network dynamics. Our modeling approach yields a significant computational cost reduction by increasing the simulation speed at least $270$ times. The hybrid model reproduces interesting dynamics such as local microcircuit synchronization, traveling waves, center-surround and time-windowing.
Towards Reconfigurable, Separable and Hard Real-Time Hybrid Simulation and Test Systems
Quartier, F.; Delatte, B.; Joubert, M.
2009-05-01
Formation flight needs several new technologies, new disciplines, new approaches and above all, more concurrent engineering by more players. One of the problems to be addressed are more complex simulation and test systems that are easy to re-configure to include parts of the target hardware and that can provide sufficient power to handle simulation cores that are requiring one to two orders of magnitude more processing power than the current technology provides. Critical technologies that are already addressed by CNES and Spacebel are study model reuse and simulator reconfigurability (Basiles), model portability (SMP2) and the federation of several simulators using HLA. Two more critical issues are addressed in ongoing R&D work by CNES and Spacebel and are covered by this paper and concern the time engineering and management. The first issue concerns separability (characterisation, identification and handling of separable subsystems) and the consequences on practical systems. Experiments on the Pleiades operational simulator have shown that adding precise simulation of instruments such as Doris and the Star Tracker can be added without significantly impacting overall performance. Improved time analysis leads to better system understanding and testability. The second issue concerns architectures for distributed hybrid simulators systems that provide hard real-time capabilities and can react with a relative time precision and jitter that is in the 10 to 50 µsecond range using mainstream PC's and mainstream Operating Systems. This opens a way to make smaller economic hardware test systems that can be reconfigured to make large hardware test systems without restarting development. Although such systems were considered next to impossible till now, distributed hard real-time systems are getting in reach when modern but mainstream electronics are used and when processor cores can be isolated and reserved for real-time cores. This requires a complete rethinking of the
The hybrid bio-inspired aerial vehicle: Concept and SIMSCAPE flight simulation.
Tao Zhang; Su, Steven; Nguyen, Hung T
2016-08-01
This paper introduces a Silver Gull-inspired hybrid aerial vehicle, the Super Sydney Silver Gull (SSSG), which is able to vary its structure, under different manoeuvre requirements, to implement three flight modes: the flapping wing flight, the fixed wing flight, and the quadcopter flight (the rotary wing flight of Unmanned Air Vehicle). Specifically, through proper mechanism design and flight mode transition, the SSSG can imitate the Silver Gull's flight gesture during flapping flight, save power consuming by switching to the fixed wing flight mode during long-range cruising, and hover at targeted area when transferring to quadcopter flight mode. Based on the aerodynamic models, the Simscape, a product of MathWorks, is used to simulate and analyse the performance of the SSSG's flight modes. The entity simulation results indicate that the created SSSG's 3D model is feasible and ready to be manufactured for further flight tests.
Directory of Open Access Journals (Sweden)
Ping Li
2018-03-01
Full Text Available In this paper, performances of vibration energy harvester combined piezoelectric (PE and electromagnetic (EM mechanism are studied by theoretical analysis, simulation and experimental test. For the designed harvester, electromechanical coupling modeling is established, and expressions of vibration response, output voltage, current and power are derived. Then, performances of the harvester are simulated and tested; moreover, the power charging rechargeable battery is realized through designed energy storage circuit. By the results, it’s found that compared with piezoelectric-only and electromagnetic-only energy harvester, the hybrid energy harvester can enhance the output power and harvesting efficiency; furthermore, at the harmonic excitation, output power of harvester linearly increases with acceleration amplitude increasing; while it enhances with acceleration spectral density increasing at the random excitation. In addition, the bigger coupling strength, the bigger output power is, and there is the optimal load resistance to make the harvester output the maximal power.
International Nuclear Information System (INIS)
Densmore, Jeffery D.; Thompson, Kelly G.; Urbatsch, Todd J.
2012-01-01
Discrete Diffusion Monte Carlo (DDMC) is a technique for increasing the efficiency of Implicit Monte Carlo radiative-transfer simulations in optically thick media. In DDMC, particles take discrete steps between spatial cells according to a discretized diffusion equation. Each discrete step replaces many smaller Monte Carlo steps, thus improving the efficiency of the simulation. In this paper, we present an extension of DDMC for frequency-dependent radiative transfer. We base our new DDMC method on a frequency-integrated diffusion equation for frequencies below a specified threshold, as optical thickness is typically a decreasing function of frequency. Above this threshold we employ standard Monte Carlo, which results in a hybrid transport-diffusion scheme. With a set of frequency-dependent test problems, we confirm the accuracy and increased efficiency of our new DDMC method.
Fast 2D hybrid fluid-analytical simulation of inductive/capacitive discharges
International Nuclear Information System (INIS)
Kawamura, E; Lieberman, M A; Graves, D B
2011-01-01
A fast two-dimensional (2D) hybrid fluid-analytical transform coupled plasma reactor model was developed using the finite elements simulation tool COMSOL. Both inductive and capacitive coupling of the source coils to the plasma are included in the model, as well as a capacitive bias option for the wafer electrode. A bulk fluid plasma model, which solves the time-dependent plasma fluid equations for the ion continuity and electron energy balance, is coupled with an analytical sheath model. The vacuum sheath of variable thickness is modeled with a fixed-width sheath of variable dielectric constant. The sheath heating is treated as an incoming heat flux at the plasma-sheath boundary, and a dissipative term is added to the sheath dielectric constant. A gas flow model solves for the steady-state pressure, temperature and velocity of the neutrals. The simulation results, over a range of input powers, are in good agreement with a chlorine reactor experimental study.
A New Hybrid Viscoelastic Soft Tissue Model based on Meshless Method for Haptic Surgical Simulation
Bao, Yidong; Wu, Dongmei; Yan, Zhiyuan; Du, Zhijiang
2013-01-01
This paper proposes a hybrid soft tissue model that consists of a multilayer structure and many spheres for surgical simulation system based on meshless. To improve accuracy of the model, tension is added to the three-parameter viscoelastic structure that connects the two spheres. By using haptic device, the three-parameter viscoelastic model (TPM) produces accurate deformationand also has better stress-strain, stress relaxation and creep properties. Stress relaxation and creep formulas have been obtained by mathematical formula derivation. Comparing with the experimental results of the real pig liver which were reported by Evren et al. and Amy et al., the curve lines of stress-strain, stress relaxation and creep of TPM are close to the experimental data of the real liver. Simulated results show that TPM has better real-time, stability and accuracy. PMID:24339837
Sutherland, Jamie P; Justinova, Lenka; Poppy, Guy M
2006-01-01
Brassica rapa grows as a wild and weedy species throughout the world and is the most likely recipient of transgenes from GM oilseed rape. For transgene introgression to occur, the critical step which must be realized, is the formation of an F1 hybrid. Concerns exist that hybrid populations could be more vigorous and competitive compared to the parental species. This study examines the effect of simulated herbivory and interspecific competition on the vegetative and reproductive performance of non-transgenic F1 hybrids and their parental lines. Several vegetative and reproductive performance measures were used to determine the effect of simulated herbivory and competition on the Brassica lines, including leaf length and biomass for herbivory and seedling height and biomass for competition. For defoliation experiments, B. rapa showed little response in terms of leaf length but B. napus and the F1 hybrid responded negatively. Brassica rapa showed elevated biomass responses, but B. napus and the hybrid demonstrated negative responses to defoliation. Defoliation at the cotyledon stage had a slight effect upon final biomass with the F1 hybrid performing significantly worse than B. napus, although seed counts were not significantly different. For the series of competition experiments, hybrids seemed to be more similar to B. rapa in terms of early seedling growth and reproductive measures. The underperformance of hybrid plants when challenged by herbivory and competition, could potentially decrease survivorship and explain the rarity of hybrids in field surveys. However, should transgene introgression occur, the dynamics of hybrids could change radically thus increasing the risk of gene flow from a transgenic oilseed rape crop to the wild recipient.
Vescovi, D.; Berzi, D.; Richard, P.; Brodu, N.
2014-05-01
We use existing 3D Discrete Element simulations of simple shear flows of spheres to evaluate the radial distribution function at contact that enables kinetic theory to correctly predict the pressure and the shear stress, for different values of the collisional coefficient of restitution. Then, we perform 3D Discrete Element simulations of plane flows of frictionless, inelastic spheres, sheared between walls made bumpy by gluing particles in a regular array, at fixed average volume fraction and distance between the walls. The results of the numerical simulations are used to derive boundary conditions appropriated in the cases of large and small bumpiness. Those boundary conditions are, then, employed to numerically integrate the differential equations of Extended Kinetic Theory, where the breaking of the molecular chaos assumption at volume fraction larger than 0.49 is taken into account in the expression of the dissipation rate. We show that the Extended Kinetic Theory is in very good agreement with the numerical simulations, even for coefficients of restitution as low as 0.50. When the bumpiness is increased, we observe that some of the flowing particles are stuck in the gaps between the wall spheres. As a consequence, the walls are more dissipative than expected, and the flows resemble simple shear flows, i.e., flows of rather constant volume fraction and granular temperature.
International Nuclear Information System (INIS)
Vescovi, D.; Berzi, D.; Richard, P.; Brodu, N.
2014-01-01
We use existing 3D Discrete Element simulations of simple shear flows of spheres to evaluate the radial distribution function at contact that enables kinetic theory to correctly predict the pressure and the shear stress, for different values of the collisional coefficient of restitution. Then, we perform 3D Discrete Element simulations of plane flows of frictionless, inelastic spheres, sheared between walls made bumpy by gluing particles in a regular array, at fixed average volume fraction and distance between the walls. The results of the numerical simulations are used to derive boundary conditions appropriated in the cases of large and small bumpiness. Those boundary conditions are, then, employed to numerically integrate the differential equations of Extended Kinetic Theory, where the breaking of the molecular chaos assumption at volume fraction larger than 0.49 is taken into account in the expression of the dissipation rate. We show that the Extended Kinetic Theory is in very good agreement with the numerical simulations, even for coefficients of restitution as low as 0.50. When the bumpiness is increased, we observe that some of the flowing particles are stuck in the gaps between the wall spheres. As a consequence, the walls are more dissipative than expected, and the flows resemble simple shear flows, i.e., flows of rather constant volume fraction and granular temperature
KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations
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
A control-oriented simulation model of a power-split hybrid electric vehicle
International Nuclear Information System (INIS)
Cipek, Mihael; Pavković, Danijel; Petrić, Joško
2013-01-01
Highlights: ► A simulation model of a two mode power-split hybrid electric vehicle (HEV) is proposed. ► Modeling the energy losses in the HEV transmission components are presented. ► The control optimization model implementation aspects are discussed. -- Abstract: A simulation model of a two mode power-split hybrid electric vehicle (HEV) is proposed in this paper for the purpose of HEV dynamics analysis and control system design. The bond graph methodology is used to model dominant dynamic effects of the mechanical part of the HEV transmission. Simple quasi-static battery model, the environment model, the tire and the power losses model of a vehicle are included, as well. A low-level electric generator speed control loop is designed, which includes a PI controller tuned according to the symmetrical optimum tuning procedure. Finally, off-line optimization by conjugate gradient-based BPTT-like optimal control algorithm, which is based on the presented mathematical model, is also given in the paper.
Modeling, simulation, and concept studies of a fuel cell hybrid electric vehicle powertrain
Energy Technology Data Exchange (ETDEWEB)
Oezbek, Markus
2010-03-29
This thesis focuses on the development of a fuel cell-based hybrid electric powertrain for smaller (2 kW) hybrid electric vehicles (HEVs). A Hardware-in-the-Loop test rig is designed and built with the possibility to simulate any load profile for HEVs in a realistic environment, whereby the environment is modeled. Detailed simulation models of the test rig are developed and validated to real physical components and control algorithms are designed for the DC/DC-converters and the fuel cell system. A state-feedback controller is developed for the DC/DC-converters where the state-space averaging method is used for the development. For the fuel cells, a gain-scheduling controller based on state feedback is developed and compared to two conventional methods. The design process of an HEV with regard to a given load profile is introduced with comparison between SuperCaps and batteries. The HEV is also evaluated with an introduction to different power management concepts with regard to fuel consumption, dynamics, and fuel cell deterioration rate. The power management methods are implemented in the test rig and compared. (orig.)
Fernandez, P.; Nguyen, N. C.; Peraire, J.
2017-05-01
We present a high-order Implicit Large-Eddy Simulation (ILES) approach for transitional aerodynamic flows. The approach encompasses a hybridized Discontinuous Galerkin (DG) method for the discretization of the Navier-Stokes (NS) equations, and a parallel preconditioned Newton-GMRES solver for the resulting nonlinear system of equations. The combination of hybridized DG methods with an efficient solution procedure leads to a high-order accurate NS solver that is competitive to alternative approaches, such as finite volume and finite difference codes, in terms of computational cost. The proposed approach is applied to transitional flows over the NACA 65-(18)10 compressor cascade and the Eppler 387 wing at Reynolds numbers up to 460,000. Grid convergence studies are presented and the required resolution to capture transition at different Reynolds numbers is investigated. Numerical results show rapid convergence and excellent agreement with experimental data. In short, this work aims to demonstrate the potential of high-order ILES for simulating transitional aerodynamic flows. This is illustrated through numerical results and supported by theoretical considerations.
Portable implementation model for CFD simulations. Application to hybrid CPU/GPU supercomputers
Oyarzun, Guillermo; Borrell, Ricard; Gorobets, Andrey; Oliva, Assensi
2017-10-01
Nowadays, high performance computing (HPC) systems experience a disruptive moment with a variety of novel architectures and frameworks, without any clarity of which one is going to prevail. In this context, the portability of codes across different architectures is of major importance. This paper presents a portable implementation model based on an algebraic operational approach for direct numerical simulation (DNS) and large eddy simulation (LES) of incompressible turbulent flows using unstructured hybrid meshes. The strategy proposed consists in representing the whole time-integration algorithm using only three basic algebraic operations: sparse matrix-vector product, a linear combination of vectors and dot product. The main idea is based on decomposing the nonlinear operators into a concatenation of two SpMV operations. This provides high modularity and portability. An exhaustive analysis of the proposed implementation for hybrid CPU/GPU supercomputers has been conducted with tests using up to 128 GPUs. The main objective consists in understanding the challenges of implementing CFD codes on new architectures.
Kadoura, Ahmad Salim
2014-03-17
Molecular simulation could provide detailed description of fluid systems when compared to experimental techniques. They can also replace equations of state; however, molecular simulation usually costs considerable computational efforts. Several techniques have been developed to overcome such high computational costs. In this paper, two early rejection schemes, a conservative and a hybrid one, are introduced. In these two methods, undesired configurations generated by the Monte Carlo trials are rejected earlier than it would when using conventional algorithms. The methods are tested for structureless single-component Lennard-Jones particles in both canonical and NVT-Gibbs ensembles. The computational time reduction for both ensembles is observed at a wide range of thermodynamic conditions. Results show that computational time savings are directly proportional to the rejection rate of Monte Carlo trials. The proposed conservative scheme has shown to be successful in saving up to 40% of the computational time in the canonical ensemble and up to 30% in the NVT-Gibbs ensemble when compared to standard algorithms. In addition, it preserves the exact Markov chains produced by the Metropolis scheme. Further enhancement for NVT-Gibbs ensemble is achieved by combining this technique with the bond formation early rejection one. The hybrid method achieves more than 50% saving of the central processing unit (CPU) time.
Energy Technology Data Exchange (ETDEWEB)
Colvin, J D; Minich, R W; Kalantar, D H
2007-03-29
The recent diagnostic capability of the Omega laser to study solid-solid phase transitions at pressures greater than 10 GPa and at strain rates exceeding 10{sup 7} s{sup -1} has also provided valuable information on the dynamic elastic-plastic behavior of materials. We have found, for example, that plasticity kinetics modifies the effective loading and thermodynamic paths of the material. In this paper we derive a kinetics equation for the time-dependent plastic response of the material to dynamic loading, and describe the model's implementation in a radiation-hydrodynamics computer code. This model for plasticity kinetics incorporates the Gilman model for dislocation multiplication and saturation. We discuss the application of this model to the simulation of experimental velocity interferometry data for experiments on Omega in which Fe was shock compressed to pressures beyond the {alpha}-to-{var_epsilon} phase transition pressure. The kinetics model is shown to fit the data reasonably well in this high strain rate regime and further allows quantification of the relative contributions of dislocation multiplication and drag. The sensitivity of the observed signatures to the kinetics model parameters is presented.
Energy Technology Data Exchange (ETDEWEB)
Al-Subeihi, Ala' A.A., E-mail: subeihi@yahoo.com [Division of Toxicology, Wageningen University, Tuinlaan 5, 6703 HE Wageningen (Netherlands); BEN-HAYYAN-Aqaba International Laboratories, Aqaba Special Economic Zone Authority (ASEZA), P. O. Box 2565, Aqaba 77110 (Jordan); Alhusainy, Wasma; Kiwamoto, Reiko; Spenkelink, Bert [Division of Toxicology, Wageningen University, Tuinlaan 5, 6703 HE Wageningen (Netherlands); Bladeren, Peter J. van [Division of Toxicology, Wageningen University, Tuinlaan 5, 6703 HE Wageningen (Netherlands); Nestec S.A., Avenue Nestlé 55, 1800 Vevey (Switzerland); Rietjens, Ivonne M.C.M.; Punt, Ans [Division of Toxicology, Wageningen University, Tuinlaan 5, 6703 HE Wageningen (Netherlands)
2015-03-01
The present study aims at predicting the level of formation of the ultimate carcinogenic metabolite of methyleugenol, 1′-sulfooxymethyleugenol, in the human population by taking variability in key bioactivation and detoxification reactions into account using Monte Carlo simulations. Depending on the metabolic route, variation was simulated based on kinetic constants obtained from incubations with a range of individual human liver fractions or by combining kinetic constants obtained for specific isoenzymes with literature reported human variation in the activity of these enzymes. The results of the study indicate that formation of 1′-sulfooxymethyleugenol is predominantly affected by variation in i) P450 1A2-catalyzed bioactivation of methyleugenol to 1′-hydroxymethyleugenol, ii) P450 2B6-catalyzed epoxidation of methyleugenol, iii) the apparent kinetic constants for oxidation of 1′-hydroxymethyleugenol, and iv) the apparent kinetic constants for sulfation of 1′-hydroxymethyleugenol. Based on the Monte Carlo simulations a so-called chemical-specific adjustment factor (CSAF) for intraspecies variation could be derived by dividing different percentiles by the 50th percentile of the predicted population distribution for 1′-sulfooxymethyleugenol formation. The obtained CSAF value at the 90th percentile was 3.2, indicating that the default uncertainty factor of 3.16 for human variability in kinetics may adequately cover the variation within 90% of the population. Covering 99% of the population requires a larger uncertainty factor of 6.4. In conclusion, the results showed that adequate predictions on interindividual human variation can be made with Monte Carlo-based PBK modeling. For methyleugenol this variation was observed to be in line with the default variation generally assumed in risk assessment. - Highlights: • Interindividual human differences in methyleugenol bioactivation were simulated. • This was done using in vitro incubations, PBK modeling
International Nuclear Information System (INIS)
Al-Subeihi, Ala' A.A.; Alhusainy, Wasma; Kiwamoto, Reiko; Spenkelink, Bert; Bladeren, Peter J. van; Rietjens, Ivonne M.C.M.; Punt, Ans
2015-01-01
The present study aims at predicting the level of formation of the ultimate carcinogenic metabolite of methyleugenol, 1′-sulfooxymethyleugenol, in the human population by taking variability in key bioactivation and detoxification reactions into account using Monte Carlo simulations. Depending on the metabolic route, variation was simulated based on kinetic constants obtained from incubations with a range of individual human liver fractions or by combining kinetic constants obtained for specific isoenzymes with literature reported human variation in the activity of these enzymes. The results of the study indicate that formation of 1′-sulfooxymethyleugenol is predominantly affected by variation in i) P450 1A2-catalyzed bioactivation of methyleugenol to 1′-hydroxymethyleugenol, ii) P450 2B6-catalyzed epoxidation of methyleugenol, iii) the apparent kinetic constants for oxidation of 1′-hydroxymethyleugenol, and iv) the apparent kinetic constants for sulfation of 1′-hydroxymethyleugenol. Based on the Monte Carlo simulations a so-called chemical-specific adjustment factor (CSAF) for intraspecies variation could be derived by dividing different percentiles by the 50th percentile of the predicted population distribution for 1′-sulfooxymethyleugenol formation. The obtained CSAF value at the 90th percentile was 3.2, indicating that the default uncertainty factor of 3.16 for human variability in kinetics may adequately cover the variation within 90% of the population. Covering 99% of the population requires a larger uncertainty factor of 6.4. In conclusion, the results showed that adequate predictions on interindividual human variation can be made with Monte Carlo-based PBK modeling. For methyleugenol this variation was observed to be in line with the default variation generally assumed in risk assessment. - Highlights: • Interindividual human differences in methyleugenol bioactivation were simulated. • This was done using in vitro incubations, PBK modeling
Miraei Ashtiani, Seyed-Hassan; Sturm, Barbara; Nasirahmadi, Abozar
2018-04-01
Drying and physicochemical characteristics of nectarine slices were investigated using hot-air and hybrid hot air-microwave drying methods under fixed air temperature and air speed (50 °C and 0.5 m/s, respectively). Microwave power levels for the combined hot air-microwave method were 80, 160, 240, and 320 W. Drying kinetics were analyzed and compared using six mathematical models. For both drying methods the model with the best fitness in explaining the drying behavior was the Midilli-Kucuk model. The coefficient of determination ( R 2), root mean square error (RMSE) and reduced chi square ( χ 2) for this model have been obtained greater than 0.999 and less than 0.006 and 0.0001 for hybrid hot air-microwave drying while those values for hot-air drying were more than 0.999 and less than 0.003 and 0.0001, respectively. Results showed that the hybrid method reduced the drying time considerably and produced products with higher quality. The range of effective moisture diffusivity ( D eff ) of hybrid and hot-air drying was between 8.15 × 10-8 and 2.83 × 10-7 m2/s and 1.27 × 10-8 m2/s, respectively. The total color difference (ΔE) has also been obtained from 36.68 to 44.27 for hybrid method; however this value for hot-air drying was found 49.64. Although reduced microwave power output led to a lower drying rate, it reduced changes in product parameters i.e. total color change, surface roughness, shrinkage and microstructural change and increased hardness and water uptake.
A kinetic model to simulate the effect of cooking time-temperature on the gastric digestion of meat
Kondjoyan, Alain; Daudin, Jean-Dominique; Portanguen, Stéphane; Aubry, Laurent; Sante-Lhoutellier, Veronique
2014-01-01
A kinetic model was developed to predict the effect of cooking time and temperature on the digestibility of myofibrillar proteins. The predictions were confronted to the measurement of the in vitro digestibility of myofibrillar proteins coming from either slices of beef meat heated in water bath or from a piece of meat roasted in a domestic oven. The model was able to simulate the in vitro measurements for the meat pieces of different sizes cooked under different condi...
Simulation of a Wall-Bounded Flow using a Hybrid LES/RAS Approach with Turbulence Recycling
Quinlan, Jesse R.; Mcdaniel, James; Baurle, Robert A.
2012-01-01
Simulations of a supersonic recessed-cavity flow are performed using a hybrid large-eddy/ Reynolds-averaged simulation approach utilizing an inflow turbulence recycling procedure and hybridized inviscid flux scheme. Calorically perfect air enters the three-dimensional domain at a free stream Mach number of 2.92. Simulations are performed to assess grid sensitivity of the solution, efficacy of the turbulence recycling, and effect of the shock sensor used with the hybridized inviscid flux scheme. Analysis of the turbulent boundary layer upstream of the rearward-facing step for each case indicates excellent agreement with theoretical predictions. Mean velocity and pressure results are compared to Reynolds-averaged simulations and experimental data for each case, and these comparisons indicate good agreement on the finest grid. Simulations are repeated on a coarsened grid, and results indicate strong grid density sensitivity. The effect of turbulence recycling on the solution is illustrated by performing coarse grid simulations with and without inflow turbulence recycling. Two shock sensors, one of Ducros and one of Larsson, are assessed for use with the hybridized inviscid flux reconstruction scheme.
Transient simulation of regression rate on thrust regulation process in hybrid rocket motor
Directory of Open Access Journals (Sweden)
Tian Hui
2014-12-01
Full Text Available The main goal of this paper is to study the characteristics of regression rate of solid grain during thrust regulation process. For this purpose, an unsteady numerical model of regression rate is established. Gas–solid coupling is considered between the solid grain surface and combustion gas. Dynamic mesh is used to simulate the regression process of the solid fuel surface. Based on this model, numerical simulations on a H2O2/HTPB (hydroxyl-terminated polybutadiene hybrid motor have been performed in the flow control process. The simulation results show that under the step change of the oxidizer mass flow rate condition, the regression rate cannot reach a stable value instantly because the flow field requires a short time period to adjust. The regression rate increases with the linear gain of oxidizer mass flow rate, and has a higher slope than the relative inlet function of oxidizer flow rate. A shorter regulation time can cause a higher regression rate during regulation process. The results also show that transient calculation can better simulate the instantaneous regression rate in the operation process.
Comparison of TITAN hybrid deterministic transport code and MCNP5 for simulation of SPECT
International Nuclear Information System (INIS)
Royston, K.; Haghighat, A.; Yi, C.
2010-01-01
Traditionally, Single Photon Emission Computed Tomography (SPECT) simulations use Monte Carlo methods. The hybrid deterministic transport code TITAN has recently been applied to the simulation of a SPECT myocardial perfusion study. The TITAN SPECT simulation uses the discrete ordinates formulation in the phantom region and a simplified ray-tracing formulation outside of the phantom. A SPECT model has been created in the Monte Carlo Neutral particle (MCNP)5 Monte Carlo code for comparison. In MCNP5 the collimator is directly modeled, but TITAN instead simulates the effect of collimator blur using a circular ordinate splitting technique. Projection images created using the TITAN code are compared to results using MCNP5 for three collimator acceptance angles. Normalized projection images for 2.97 deg, 1.42 deg and 0.98 deg collimator acceptance angles had maximum relative differences of 21.3%, 11.9% and 8.3%, respectively. Visually the images are in good agreement. Profiles through the projection images were plotted to find that the TITAN results followed the shape of the MCNP5 results with some differences in magnitude. A timing comparison on 16 processors found that the TITAN code completed the calculation 382 to 2787 times faster than MCNP5. Both codes exhibit good parallel performance. (author)
Simulation and Optimization of Air-Cooled PEMFC Stack for Lightweight Hybrid Vehicle Application
Directory of Open Access Journals (Sweden)
Jingming Liang
2015-01-01
Full Text Available A model of 2 kW air-cooled proton exchange membrane fuel cell (PEMFC stack has been built based upon the application of lightweight hybrid vehicle after analyzing the characteristics of heat transfer of the air-cooled stack. Different dissipating models of the air-cooled stack have been simulated and an optimal simulation model for air-cooled stack called convection heat transfer (CHT model has been figured out by applying the computational fluid dynamics (CFD software, based on which, the structure of the air-cooled stack has been optimized by adding irregular cooling fins at the end of the stack. According to the simulation result, the temperature of the stack has been equally distributed, reducing the cooling density and saving energy. Finally, the 2 kW hydrogen-air air-cooled PEMFC stack is manufactured and tested by comparing the simulation data which is to find out its operating regulations in order to further optimize its structure.
Performance simulation and analysis of a CMOS/nano hybrid nanoprocessor system
International Nuclear Information System (INIS)
Cabe, Adam C; Das, Shamik
2009-01-01
This paper provides detailed simulation results and analysis of the prospective performance of hybrid CMOS/nanoelectronic processor systems based upon the field-programmable nanowire interconnect (FPNI) architecture. To evaluate this architecture, a complete design was developed for an FPNI implementation using 90 nm CMOS with 15 nm wide nanowire interconnects. Detailed simulations of this design illustrate that critical design choices and tradeoffs exist beyond those specified by the architecture. This includes the selection of the types of junction nanodevices, as well as the implementation of low-level circuits. In particular, the simulation results presented here show that only nanodevices with an 'on/off' current ratio of 200 or more are suitable to produce correct system-level behaviour. Furthermore, the design of the CMOS logic gates in the FPNI system must be customized to accommodate the resistances of both 'on'-state and 'off'-state nanodevices. Using these customized designs together with models of suitable nanodevices, additional simulations demonstrate that, relative to conventional 90 nm CMOS FPGA systems, performance gains can be obtained of up to 70% greater speed or up to a ninefold reduction in energy consumption.
Ghosh, Sumit; Dasharath, S. M.; Mula, Suhrit
2018-05-01
In the present study, the influence of cooling rates (low to ultrafast) on diffusion controlled and displacive transformation of Ti-Nb IF and microalloyed steels has been thoroughly investigated. Mechanisms of nucleation and formation of non-equiaxed ferrite morphologies (i.e., acicular ferrite and bainitic ferrite) have been analyzed in details. The continuous cooling transformation behavior has been studied in a thermomechanical simulator (Gleeble 3800) using the cooling rates of 1-150 °C/s. On the basis of the dilatometric analysis of each cooling rate, continuous cooling transformation (CCT) diagrams have been constructed for both the steels to correlate the microstructural features at each cooling rate in different critical zones. In the case of the IF steel, massive ferrite grains along with granular bainite structures have been developed at cooling rates > 120 °C/s. On the other hand, a mixture of lath bainitic and lath martensite structures has been formed at a cooling rate of 80 °C/s in the microalloyed steel. A strong dependence of the cooling rates and C content on the microstructures and mechanical properties has been established. The steel samples that were fast cooled to a mixture of bainite ferrite and martensite showed a significant improvement of impact toughness and hardness (157 J, for IF steel and 174 J for microalloyed steel) as compared to that of the as-received specimens (133 J for IF steel and 116 J for microalloyed steel). Thus, it can be concluded that the hardness and impact toughness properties are correlated well with the microstructural constituents as indicated by the CCT diagram. Transformation mechanisms and kinetics of austenitic transformation to different phase morphologies at various cooling rates have been discussed in details to correlate microstructural evolution and mechanical properties.
International Nuclear Information System (INIS)
Schaefer, C.; Jansen, A. P. J.
2013-01-01
We have developed a method to couple kinetic Monte Carlo simulations of surface reactions at a molecular scale to transport equations at a macroscopic scale. This method is applicable to steady state reactors. We use a finite difference upwinding scheme and a gap-tooth scheme to efficiently use a limited amount of kinetic Monte Carlo simulations. In general the stochastic kinetic Monte Carlo results do not obey mass conservation so that unphysical accumulation of mass could occur in the reactor. We have developed a method to perform mass balance corrections that is based on a stoichiometry matrix and a least-squares problem that is reduced to a non-singular set of linear equations that is applicable to any surface catalyzed reaction. The implementation of these methods is validated by comparing numerical results of a reactor simulation with a unimolecular reaction to an analytical solution. Furthermore, the method is applied to two reaction mechanisms. The first is the ZGB model for CO oxidation in which inevitable poisoning of the catalyst limits the performance of the reactor. The second is a model for the oxidation of NO on a Pt(111) surface, which becomes active due to lateral interaction at high coverages of oxygen. This reaction model is based on ab initio density functional theory calculations from literature.
In-silico analysis on biofabricating vascular networks using kinetic Monte Carlo simulations
International Nuclear Information System (INIS)
Sun, Yi; Yang, Xiaofeng; Wang, Qi
2014-01-01
We present a computational modeling approach to study the fusion of multicellular aggregate systems in a novel scaffold-less biofabrication process, known as ‘bioprinting’. In this novel technology, live multicellular aggregates are used as fundamental building blocks to make tissues or organs (collectively known as the bio-constructs,) via the layer-by-layer deposition technique or other methods; the printed bio-constructs embedded in maturogens, consisting of nutrient-rich bio-compatible hydrogels, are then placed in bioreactors to undergo the cellular aggregate fusion process to form the desired functional bio-structures. Our approach reported here is an agent-based modeling method, which uses the kinetic Monte Carlo (KMC) algorithm to evolve the cellular system on a lattice. In this method, the cells and the hydrogel media, in which cells are embedded, are coarse-grained to material’s points on a three-dimensional (3D) lattice, where the cell–cell and cell–medium interactions are quantified by adhesion and cohesion energies. In a multicellular aggregate system with a fixed number of cells and fixed amount of hydrogel media, where the effect of cell differentiation, proliferation and death are tactically neglected, the interaction energy is primarily dictated by the interfacial energy between cell and cell as well as between cell and medium particles on the lattice, respectively, based on the differential adhesion hypothesis. By using the transition state theory to track the time evolution of the multicellular system while minimizing the interfacial energy, KMC is shown to be an efficient time-dependent simulation tool to study the evolution of the multicellular aggregate system. In this study, numerical experiments are presented to simulate fusion and cell sorting during the biofabrication process of vascular networks, in which the bio-constructs are fabricated via engineering designs. The results predict the feasibility of fabricating the vascular
In-silico analysis on biofabricating vascular networks using kinetic Monte Carlo simulations.
Sun, Yi; Yang, Xiaofeng; Wang, Qi
2014-03-01
We present a computational modeling approach to study the fusion of multicellular aggregate systems in a novel scaffold-less biofabrication process, known as 'bioprinting'. In this novel technology, live multicellular aggregates are used as fundamental building blocks to make tissues or organs (collectively known as the bio-constructs,) via the layer-by-layer deposition technique or other methods; the printed bio-constructs embedded in maturogens, consisting of nutrient-rich bio-compatible hydrogels, are then placed in bioreactors to undergo the cellular aggregate fusion process to form the desired functional bio-structures. Our approach reported here is an agent-based modeling method, which uses the kinetic Monte Carlo (KMC) algorithm to evolve the cellular system on a lattice. In this method, the cells and the hydrogel media, in which cells are embedded, are coarse-grained to material's points on a three-dimensional (3D) lattice, where the cell-cell and cell-medium interactions are quantified by adhesion and cohesion energies. In a multicellular aggregate system with a fixed number of cells and fixed amount of hydrogel media, where the effect of cell differentiation, proliferation and death are tactically neglected, the interaction energy is primarily dictated by the interfacial energy between cell and cell as well as between cell and medium particles on the lattice, respectively, based on the differential adhesion hypothesis. By using the transition state theory to track the time evolution of the multicellular system while minimizing the interfacial energy, KMC is shown to be an efficient time-dependent simulation tool to study the evolution of the multicellular aggregate system. In this study, numerical experiments are presented to simulate fusion and cell sorting during the biofabrication process of vascular networks, in which the bio-constructs are fabricated via engineering designs. The results predict the feasibility of fabricating the vascular structures
Hybrid finite-volume/transported PDF method for the simulation of turbulent reactive flows
Raman, Venkatramanan
A novel computational scheme is formulated for simulating turbulent reactive flows in complex geometries with detailed chemical kinetics. A Probability Density Function (PDF) based method that handles the scalar transport equation is coupled with an existing Finite Volume (FV) Reynolds-Averaged Navier-Stokes (RANS) flow solver. The PDF formulation leads to closed chemical source terms and facilitates the use of detailed chemical mechanisms without approximations. The pa