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.
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.
Jovian Plasma Torus Interaction with Europa: 3D Hybrid Kinetic Simulation. First results
Lipatov, A. S.; Cooper, J. F.; Paterson, W. R.; Sittler, E. C.; Hartle, R. E.; Simpson, D. G.
2010-01-01
The hybrid kinetic model supports comprehensive simulation of the interaction between different spatial and energetic elements of the Europa-moon-magnetosphere system with respect to variable upstream magnetic field and flux or density distributions of plasma and energetic ions, electrons, and neutral atoms. This capability is critical for improving the interpretation of the existing Europa flyby measurements from the Galileo orbiter mission, and for planning flyby and orbital measurements, (including the surface and atmospheric compositions) for future missions. The simulations are based on recent models of the atmosphere of Europa (Cassidy etal.,2007;Shematovichetal.,2005). In contrast to previous approaches with MHD simulations, the hybrid model allows us to fully take into account the finite gyro radius effect and electron pressure, and to correctly estimate the ion velocity distribution and the fluxes along the magnetic field (assuming an initial Maxwellian velocity distribution for upstream background ions).Non-thermal distributions of upstream plasma will be addressed in future work. Photoionization,electron-impact ionization, charge exchange and collisions between the ions and neutrals are also included in our model. We consider two models for background plasma:(a) with O(++) ions; (b) with O(++) and S(++) ions. The majority of O2 atmosphere is thermal with an extended cold population (Cassidyetal.,2007). A few first simulations already include an induced magnetic dipole; however, several important effects of induced magnetic fields arising from oceanic shell conductivity will be addressed in later work.
Subproton-scale Cascades in Solar Wind Turbulence: Driven Hybrid-kinetic Simulations
Cerri, S. S.; Califano, F.; Jenko, F.; Told, D.; Rincon, F.
2016-05-01
A long-lasting debate in space plasma physics concerns the nature of subproton-scale fluctuations in solar wind (SW) turbulence. Over the past decade, a series of theoretical and observational studies were presented in favor of either kinetic Alfvén wave (KAW) or whistler turbulence. Here, we investigate numerically the nature of the subproton-scale turbulent cascade for typical SW parameters by means of unprecedented high-resolution simulations of forced hybrid-kinetic turbulence in two real-space and three velocity-space dimensions. Our analysis suggests that small-scale turbulence in this model is dominated by KAWs at β ≳ 1 and by magnetosonic/whistler fluctuations at lower β. The spectral properties of the turbulence appear to be in good agreement with theoretical predictions. A tentative interpretation of this result in terms of relative changes in the damping rates of the different waves is also presented. Overall, the results raise interesting new questions about the properties and variability of subproton-scale turbulence in the SW, including its possible dependence on the plasma β, and call for detailed and extensive parametric explorations of driven kinetic turbulence in three dimensions.
Hybrid Kinetic-Fluid Electromagnetic Simulations of Imploding High Energy Density Plasmas for IFE
Welch, Dale; Rose, Dave; Thoma, Carsten; Genoni, Thomas; Bruner, Nichelle; Clark, Robert; Stygar, William; Leeper, Ramon
2011-10-01
A new simulation technique is being developed to study high current and moderate density-radius product (ρR) z-pinch plasmas relevant to Inertial Fusion Energy (IFE). Fully kinetic, collisional, and electromagnetic simulations of the time evolution of up to 40-MA current (deuterium and DT) z-pinches, but with relatively low ρR, have yielded new insights into the mechanisms of neutron production. At fusion relevant conditions (ρR > 0.01 gm/cm2) , however, this technique requires a prohibitively large number of cells and particles. A new hybrid implicit technique has been developed that accurately describes high-density and magnetized imploding plasmas. The technique adapts a recently published algorithm, that enables accurate descriptions of highly magnetized particle orbits, to high density plasmas and also makes use of an improved kinetic particle remap technique. We will discuss the new technique, stable range of operation, and application to an IFE relevant z-pinch design at 60 MA. Work supported by Sandia National Laboratories.
Chen, Qiang; Chen, Bin
2012-10-01
In this paper, a hybrid electrodynamics and kinetics numerical model based on the finite-difference time-domain method and lattice Boltzmann method is presented for electromagnetic wave propagation in weakly ionized hydrogen plasmas. In this framework, the multicomponent Bhatnagar-Gross-Krook collision model considering both elastic and Coulomb collisions and the multicomponent force model based on the Guo model are introduced, which supply a hyperfine description on the interaction between electromagnetic wave and weakly ionized plasma. Cubic spline interpolation and mean filtering technique are separately introduced to solve the multiscalar problem and enhance the physical quantities, which are polluted by numerical noise. Several simulations have been implemented to validate our model. The numerical results are consistent with a simplified analytical model, which demonstrates that this model can obtain satisfying numerical solutions successfully.
Kinetic Cascade in Solar-wind Turbulence: 3D3V Hybrid-kinetic Simulations with Electron Inertia
Cerri, Silvio Sergio; Servidio, Sergio; Califano, Francesco
2017-09-01
Understanding the nature of the turbulent fluctuations below the ion gyroradius in solar-wind (SW) turbulence is a great challenge. Recent studies have been mostly in favor of kinetic Alfvén wave (KAW)-type fluctuations, but other kinds of fluctuations with characteristics typical of magnetosonic, whistler, and ion-Bernstein modes could also play a role depending on the plasma parameters. Here, we investigate the properties of the subproton-scale cascade with high-resolution hybrid-kinetic simulations of freely decaying turbulence in 3D3V phase space, including electron inertia effects. Two proton plasma beta are explored: the “intermediate” β p = 1 and “low” β p = 0.2 regimes, both typically observed in the SW and corona. The magnetic energy spectum exhibits {k}\\perp -8/3 and {k}\\parallel -7/2 power laws at β p = 1, while they are slightly steeper at β p = 0.2. Nevertheless, both regimes develop a spectral anisotropy consistent with {k}\\parallel ∼ {k}\\perp 2/3 at {k}\\perp {ρ }p> 1 and pronounced small-scale intermittency. In this context, we find that the kinetic-scale cascade is dominated by KAW-like fluctuations at β p = 1, whereas the low-β case presents a more complex scenario suggesting the simultaneous presence of different types of fluctuations. In both regimes, however, a possible role of the ion-Bernstein-type fluctuations at the smallest scales cannot be excluded.
Subproton-scale cascades in solar wind turbulence: driven hybrid-kinetic simulations
Cerri, S S; Jenko, F; Told, D; Rincon, F
2016-01-01
A long-lasting debate in space plasma physics concerns the nature of subproton-scale fluctuations in solar wind (SW) turbulence. Over the past decade, a series of theoretical and observational studies were presented in favor of either kinetic Alfv\\'en wave (KAW) or whistler turbulence. Here, we investigate numerically the nature of the subproton-scale turbulent cascade for typical SW parameters by means of unprecedented high-resolution simulations of forced hybrid-kinetic turbulence in two real-space and three velocity-space dimensions. Our analysis suggests that small-scale turbulence in this model is dominated by KAWs at $\\beta\\gtrsim1$ and by magnetosonic/whistler fluctuations at lower $\\beta$. The spectral properties of the turbulence appear to be in good agreement with theoretical predictions. A tentative interpretation of this result in terms of relative changes in the damping rates of the different waves is also presented. Overall, the results raise interesting new questions about the properties and va...
High-resolution hybrid simulations of kinetic plasma turbulence at proton scales
Franci, Luca; Matteini, Lorenzo; Verdini, Andrea; Hellinger, Petr
2015-01-01
We investigate properties of plasma turbulence from magneto-hydrodynamic (MHD) to sub-ion scales by means of two-dimensional, high-resolution hybrid particle-in-cell simulations. We impose an initial ambient magnetic field, perpendicular to the simulation box, and we add a spectrum of large-scale magnetic and kinetic fluctuations, with energy equipartition and vanishing correlation. Once the turbulence is fully developed, we observe a MHD inertial range, where the spectra of the perpendicular magnetic field and the perpendicular proton bulk velocity fluctuations exhibit power-law scaling with spectral indices of -5/3 and -3/2, respectively. This behavior is extended over a full decade in wavevectors and is very stable in time. A transition is observed around proton scales. At sub-ion scales, both spectra steepen, with the former still following a power law with a spectral index of ~-3. A -2.8 slope is observed in the density and parallel magnetic fluctuations, highlighting the presence of compressive effects ...
Wang, Zhenyu; Lin, Yu; Wang, Xueyi; Tummel, Kurt; Chen, Liu
2016-07-01
The eigenmode stability properties of three-dimensional lower-hybrid-drift-instabilities (LHDI) in a Harris current sheet with a small but finite guide magnetic field have been systematically studied by employing the gyrokinetic electron and fully kinetic ion (GeFi) particle-in-cell (PIC) simulation model with a realistic ion-to-electron mass ratio mi/me . In contrast to the fully kinetic PIC simulation scheme, the fast electron cyclotron motion and plasma oscillations are systematically removed in the GeFi model, and hence one can employ the realistic mi/me . The GeFi simulations are benchmarked against and show excellent agreement with both the fully kinetic PIC simulation and the analytical eigenmode theory. Our studies indicate that, for small wavenumbers, ky, along the current direction, the most unstable eigenmodes are peaked at the location where k →.B → =0 , consistent with previous analytical and simulation studies. Here, B → is the equilibrium magnetic field and k → is the wavevector perpendicular to the nonuniformity direction. As ky increases, however, the most unstable eigenmodes are found to be peaked at k →.B → ≠0 . In addition, the simulation results indicate that varying mi/me , the current sheet width, and the guide magnetic field can affect the stability of LHDI. Simulations with the varying mass ratio confirm the lower hybrid frequency and wave number scalings.
Lipatov, A S; Paterson, W R; Sittler, E C; Hartle, R E; Simpson, D G
2012-01-01
The hybrid kinetic model supports comprehensive simulation of the interaction between different spatial and energetic elements of the Europa moon-magnetosphere system with respect a to variable upstream magnetic field and flux or density distributions of plasma and energetic ions, electrons, and neutral atoms. This capability is critical for improving the interpretation of the existing Europa flyby measurements from the Galileo Orbiter mission, and for planning flyby and orbital measurements (including the surface and atmospheric compositions) for future missions. The simulations are based on recent models of the atmosphere of Europa (Cassidy et al., 2007; Shematovich et al., 2005). In contrast to previous approaches with MHD simulations, the hybrid model allows us to fully take into account the finite gyroradius effect and electron pressure, and to correctly estimate the ion velocity distribution and the fluxes along the magnetic field (assuming an initial Maxwellian velocity distribution for upstream backgr...
Kinetic cascade beyond MHD of solar wind turbulence in two-dimensional hybrid simulations
Verscharen, Daniel; Motschmann, Uwe; Müller, Joachim
2012-01-01
The nature of solar wind turbulence in the dissipation range at scales much smaller than the large MHD scales remains under debate. Here a two-dimensional model based on the hybrid code abbreviated as A.I.K.E.F. is presented, which treats massive ions as particles obeying the kinetic Vlasov equation and massless electrons as a neutralizing fluid. Up to a certain wavenumber in the MHD regime, the numerical system is initialized by assuming a superposition of isotropic Alfv\\'en waves with amplitudes that follow the empirically confirmed spectral law of Kolmogorov. Then turbulence develops and energy cascades into the dispersive spectral range, where also dissipative effects occur. Under typical solar wind conditions, weak turbulence develops as a superposition of normal modes in the kinetic regime. Spectral analysis in the direction parallel to the background magnetic field reveals a cascade of left-handed Alfv\\'en/ion-cyclotron waves up to wave vectors where their resonant absorption sets in, as well as a cont...
Franci, Luca; Matteini, Lorenzo; Verdini, Andrea; Landi, Simone
2016-01-01
Proton temperature anisotropies between the directions parallel and perpendicular to the mean magnetic field are usually observed in the solar wind plasma. Here, we employ a high-resolution hybrid particle-in-cell simulation in order to investigate the relation between spatial properties of the proton temperature and the peaks in the current density and in the flow vorticity. Our results indicate that, although regions where the proton temperature is enhanced and temperature anisotropies are larger correspond approximately to regions where many thin current sheets form, no firm quantitative evidence supports the idea of a direct causality between the two phenomena. On the other hand, quite a clear correlation between the behavior of the proton temperature and the out-of-plane vorticity is obtained.
Hybrid (kinetic-fluid) simulation scheme based on method of characteristics
Javaheri, N; Abbasi, H
2015-01-01
Certain features of the method of characteristics are of considerable interest in relation with Vlasov simulation [H. Abbasi {\\it et al}, Phys. Rev. E \\textbf{84}, 036702 (2011)]. A Vlasov simulation scheme of this kind can be recurrence free providing initial phase points in velocity space are set randomly. Naturally, less filtering of fine-structures (arising from grid spacing) is possible as there is now a smaller scale than the grid spacing that is average distance between two phase points. Its interpolation scheme is very simple in form and carried out with less operations. In our previous report, the simplest model (immobile ions) was considered to merely demonstrate the important features. Now, a hybrid model is introduced that solves the coupled Vlasov-Fluid-Poisson system self-consistently. A possible application of the code is the study of ion-acoustic (IA) soliton attributes. To this end, a collisionless plasma with hot electrons and cold positive ions is considered. For electrons, the collisionles...
Lipatov, A. S.; Cooper, J F.; Paterson, W. R.; Sittler, E. C., Jr.; Hartle, R. E.; Simpson, David G.
2013-01-01
The hybrid kinetic model supports comprehensive simulation of the interaction between different spatial and energetic elements of the Europa moon-magnetosphere system with respect to a variable upstream magnetic field and flux or density distributions of plasma and energetic ions, electrons, and neutral atoms. This capability is critical for improving the interpretation of the existing Europa flyby measurements from the Galileo Orbiter mission, and for planning flyby and orbital measurements (including the surface and atmospheric compositions) for future missions. The simulations are based on recent models of the atmosphere of Europa (Cassidy et al., 2007; Shematovich et al., 2005). In contrast to previous approaches with MHD simulations, the hybrid model allows us to fully take into account the finite gyroradius effect and electron pressure, and to correctly estimate the ion velocity distribution and the fluxes along the magnetic field (assuming an initial Maxwellian velocity distribution for upstream background ions). Photoionization, electron-impact ionization, charge exchange and collisions between the ions and neutrals are also included in our model. We consider the models with Oþ þ and Sþ þ background plasma, and various betas for background ions and electrons, and pickup electrons. The majority of O2 atmosphere is thermal with an extended non-thermal population (Cassidy et al., 2007). In this paper, we discuss two tasks: (1) the plasma wake structure dependence on the parameters of the upstream plasma and Europa's atmosphere (model I, cases (a) and (b) with a homogeneous Jovian magnetosphere field, an inductive magnetic dipole and high oceanic shell conductivity); and (2) estimation of the possible effect of an induced magnetic field arising from oceanic shell conductivity. This effect was estimated based on the difference between the observed and modeled magnetic fields (model II, case (c) with an inhomogeneous Jovian magnetosphere field, an inductive
Parallelization of Kinetic Theory Simulations
Howell, Jim; Colbry, Dirk; Pickett, Rodney; Staber, Alec; Sagert, Irina; Strother, Terrance
2013-01-01
Numerical studies of shock waves in large scale systems via kinetic simulations with millions of particles are too computationally demanding to be processed in serial. In this work we focus on optimizing the parallel performance of a kinetic Monte Carlo code for astrophysical simulations such as core-collapse supernovae. Our goal is to attain a flexible program that scales well with the architecture of modern supercomputers. This approach requires a hybrid model of programming that combines a message passing interface (MPI) with a multithreading model (OpenMP) in C++. We report on our approach to implement the hybrid design into the kinetic code and show first results which demonstrate a significant gain in performance when many processors are applied.
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.
Kinetics and dynamics of DNA hybridization.
Yin, Yandong; Zhao, Xin Sheng
2011-11-15
DNA hybridization, wherein strands of DNA form duplex or larger hybrids through noncovalent, sequence-specific interactions, is one of the most fundamental processes in biology. Developing a better understanding of the kinetic and dynamic properties of DNA hybridization will thus help in the elucidation of molecular mechanisms involved in numerous biochemical processes. Moreover, because DNA hybridization has been widely adapted in biotechnology, its study is invaluable to the development of a range of commercially important processes. In this Account, we examine recent studies of the kinetics and dynamics of DNA hybridization, including (i) intramolecular collision of random coil, single-stranded DNA (ssDNA), (ii) nucleic acid hairpin folding, and (iii) considerations of DNA hybridization from both a global view and a detailed base-by-base view. We also examine the spontaneous single-base-pair flipping in duplex DNA because of its importance to both DNA hybridization and repair. Intramolecular collision of random coil ssDNA, with chemical relaxation times ranging from hundreds of nanoseconds to a few microseconds, is investigated both theoretically and experimentally. The first passage time theory of Szabo, Schulten, and Schulten, which determines the average reaction time of the intrachain collision, was tested. Although it was found to provide an acceptable approximation, a more sophisticated theoretical treatment is desirable. Nucleic acid hairpin folding has been extensively investigated as an important model system of DNA hybridization. The relaxation time of hairpin folding and unfolding strongly depends on the stem length, and it may range from hundreds of microseconds to hundreds of milliseconds. The traditional two-state model has been revised to a multistate model as a result of new experimental observations and theoretical study, and partially folded intermediate states have been introduced to the folding energy landscape. On the other hand, new
Kinetic simulation of hydrodynamic equivalent capsule implosions
Kwan, Thomas; Le, Ari; Schmitt, Mark; Herrmann, Hans
2016-10-01
We have carried out simulations of direct-drive hydrodynamic equivalent capsule implosion experiments conducted on Omega laser facility at the Laboratory of Laser Energetics of the University of Rochester. The capsules had a glass shell (SiO2) 4.87 μm with an inner diameter of 1086 μm. One was filled with deuterium (D) and tritium (T) at 6.635 and 2.475 atmospheric pressure respectively. The other capsule with D, T, and He-3 at 2.475, 2.475, and 5.55 atmospheric pressure respectively. The capsules were imploded with 60 laser beams with a square pulse length of 0.6ns of total energy of 15.6 kJ. One-dimensional radiation hydrodynamic calculations with HYDRA and kinetic particle/hybrid simulations with LSP are carried out for the post-shot analysis. HYDRA outputs at 0.6ns are linked to LSP, in which the electrons are treated as a fluid while all the ion dynamics is simulated by the standard particle-in-cell technique. Additionally, simulations with the new photon package in LSP are initiated at the beginning of the implosion to include the implosion phase of the capsule. The simulation results of density, temperature, and velocity profiles of the electrons, D, T, He-3, and SiO2species are compared with HYDRA. Detail comparisons among the kinetic simulations, rad-hydro simulations, and experimental results of neutron yield, yield ratio, fusion burn histories, and shell convergence will be presented to assess plasma kinetic effects. Work performed under the auspices of the US DOE by the Los Alamos National Laboratory under Contract No. W7405-ENG-36.
Hybrid Simulation of Composite Structures
DEFF Research Database (Denmark)
Høgh, Jacob Herold
Hybrid simulation is a substructural method combining a numerical simulation with a physical experiment. A structure is thereby simulated under the assumption that a substructure’s response is well known and easily modelled while a given substructure is studied more accurately in a physical...... of freedom. In this dissertation the main focus is to develop hybrid simulation for composite structures e.g. wind turbine blades where the boundary between the numerical model and the physical experiment is continues i.e. in principal infinite amount of degrees of freedom. This highly complicates...
Cook, J W S; Dendy, R O
2010-01-01
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 regime relevant to tokamak fusion plasmas, 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 under conditions approximating the outer mid-plane edge in a large tokamak, through which there pass confined centrally born fusion products on banana orbits that have large radial excursions. 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 in...
Efficient kinetic Monte Carlo simulation
Schulze, Tim P.
2008-02-01
This paper concerns kinetic Monte Carlo (KMC) algorithms that have a single-event execution time independent of the system size. Two methods are presented—one that combines the use of inverted-list data structures with rejection Monte Carlo and a second that combines inverted lists with the Marsaglia-Norman-Cannon algorithm. The resulting algorithms apply to models with rates that are determined by the local environment but are otherwise arbitrary, time-dependent and spatially heterogeneous. While especially useful for crystal growth simulation, the algorithms are presented from the point of view that KMC is the numerical task of simulating a single realization of a Markov process, allowing application to a broad range of areas where heterogeneous random walks are the dominate simulation cost.
Hybrid Simulations of Particle Acceleration at Shocks
Caprioli, Damiano
2014-01-01
We present the results of large hybrid (kinetic ions - fluid electrons) simulations of particle acceleration at non-relativistic collisionless shocks. Ion acceleration efficiency and magnetic field amplification are investigated in detail as a function of shock inclination and strength, and compared with predictions of diffusive shock acceleration theory, for shocks with Mach number up to 100. Moreover, we discuss the relative importance of resonant and Bell's instability in the shock precursor, and show that diffusion in the self-generated turbulence can be effectively parametrized as Bohm diffusion in the amplified magnetic field.
Aggregation kinetics of a simulated telechelic polymer
Wilson, Mark; Rabinovitch, Avinoam; Baljon, Arlette R. C.
2011-12-01
We investigate the aggregation kinetics of a simulated telechelic polymer gel. In the hybrid molecular dynamics (MD)/Monte Carlo (MC) algorithm, aggregates of associating end groups form and break according to MC rules, while the position of the polymers in space is dictated by MD. As a result, the aggregate sizes change over time. In order to describe this aggregation process, we employ master equations. They define changes in the number of aggregates of a certain size in terms of reaction rates. These reaction rates indicate the likelihood that two aggregates combine to form a large one, or that a large aggregate splits into two smaller parts. The reaction rates are obtained from the simulations for a range of temperatures. Our results indicate that the rates are not only temperature dependent, but also a function of the sizes of the aggregates involved in the reaction. Using the measured rates, solutions to the master equations are shown to be stable and in agreement with the aggregate size distribution, as obtained directly from simulation data. Furthermore, we show how temperature-induced variations in these rates give rise to the observed changes in the aggregate distribution that characterizes the sol-gel transition.
Kinetic distance and kinetic maps from molecular dynamics simulation
Noe, Frank
2015-01-01
Characterizing macromolecular kinetics from molecular dynamics (MD) simulations requires a distance metric that can distinguish slowly-interconverting states. Here we build upon diffusion map theory and define a kinetic distance for irreducible Markov processes that quantifies how slowly molecular conformations interconvert. The kinetic distance can be computed given a model that approximates the eigenvalues and eigenvectors (reaction coordinates) of the MD Markov operator. Here we employ the time-lagged independent component analysis (TICA). The TICA components can be scaled to provide a kinetic map in which the Euclidean distance corresponds to the kinetic distance. As a result, the question of how many TICA dimensions should be kept in a dimensionality reduction approach becomes obsolete, and one parameter less needs to be specified in the kinetic model construction. We demonstrate the approach using TICA and Markov state model (MSM) analyses for illustrative models, protein conformation dynamics in bovine...
Hybrid Simulations of Pluto's Plasma Interaction
Feyerabend, M.; Simon, S.; Motschmann, U.; Liuzzo, L.
2016-12-01
We study the interaction between Pluto and the solar wind at the time of the New Horizons (NH) flyby by applying a hybrid (kinetic ions, fluid electrons) simulation model. The use of a hybrid model is necessary since the gyroradii of the involved ion species are more than an order of magnitude larger than the obstacle to the solar wind and thus, Pluto's interaction region displays considerable asymmetries. We investigate the three-dimensional structure and extension of the various plasma signatures seen along the NH trajectory. Especially, we will constrain possible asymmetries in the shape of Pluto's bow shock, plasma tail and Plutopause (i.e., the boundary between the solar wind and the population of plutogenic ions) which may arise from the large ion gyroradii. Starting from the upstream solar wind parameters measured by NH, we investigate the dependency of these plasma signatures on the density of Pluto's ionosphere and on the solar wind ram pressure. We also include Pluto's largest moon Charon into the simulation model and study the simultaneous interaction between both bodies and the solar wind. Data from NH suggest that Charon mainly acts as a plasma absorber without an appreciable atmosphere. For various relative positions of Pluto and Charon, we investigate the deformation of Charon's wake when exposed to the inhomogeneous plasma flow in the Pluto interaction region, as well as a possible feedback of Charon on the structure of Pluto's induced magnetosphere.
Kinetic distance and kinetic maps from molecular dynamics simulation.
Noé, Frank; Clementi, Cecilia
2015-10-13
Characterizing macromolecular kinetics from molecular dynamics (MD) simulations requires a distance metric that can distinguish slowly interconverting states. Here, we build upon diffusion map theory and define a kinetic distance metric for irreducible Markov processes that quantifies how slowly molecular conformations interconvert. The kinetic distance can be computed given a model that approximates the eigenvalues and eigenvectors (reaction coordinates) of the MD Markov operator. Here, we employ the time-lagged independent component analysis (TICA). The TICA components can be scaled to provide a kinetic map in which the Euclidean distance corresponds to the kinetic distance. As a result, the question of how many TICA dimensions should be kept in a dimensionality reduction approach becomes obsolete, and one parameter less needs to be specified in the kinetic model construction. We demonstrate the approach using TICA and Markov state model (MSM) analyses for illustrative models, protein conformation dynamics in bovine pancreatic trypsin inhibitor and protein-inhibitor association in trypsin and benzamidine. We find that the total kinetic variance (TKV) is an excellent indicator of model quality and can be used to rank different input feature sets.
Analysis of hybrid viscous damper by real time hybrid simulations
DEFF Research Database (Denmark)
Brodersen, Mark Laier; Ou, Ge; Høgsberg, Jan Becker
2016-01-01
Results from real time hybrid simulations are compared to full numerical simulations for a hybrid viscous damper, composed of a viscous dashpot in series with an active actuator and a load cell. By controlling the actuator displacement via filtered integral force feedback the damping performance...... of the hybrid viscous damper is improved, while for pure integral force feedback the damper stroke is instead increased. In the real time hybrid simulations viscous damping is emulated by a bang-bang controlled Magneto-Rheological (MR) damper. The controller activates high-frequency modes and generates drift...... in the actuator displacement, and only a fraction of the measured damper force can therefore be used as input to the investigated integral force feedback in the real time hybrid simulations....
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.
Application of a hybrid kinetic-continuum solver to the near wall modelling
Rovenskaya, O.; Croce, G.
2014-11-01
A hybrid method dynamically coupling the direct numerical solution of the S-model kinetic equation and Navier-Stokes equations is applied to a numerical simulation of the flow through the channel of a finite length due to arbitrarily pressure ratios and for a wide range of Knudsen number. The decomposition of the physical domain into kinetic and hydrodynamic sub-domains is updated at each time step. The solution is advanced in time simultaneously in both kinetic and hydrodynamic domains: the coupling is achieved by matching half fluxes at the interface of the kinetic and Navier-Stokes domains, thus taking care of the conservation of momentum, energy and mass through the interface. Solver efficiency is increased via MPI (Message Passing Interface) parallelization. Accuracy and reliability of the method, for different decomposition criteria, are assessed via comparison with a pure kinetic solution.
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.
Lattice kinetic simulation of nonisothermal magnetohydrodynamics.
Chatterjee, Dipankar; Amiroudine, Sakir
2010-06-01
In this paper, a lattice kinetic algorithm is presented to simulate nonisothermal magnetohydrodynamics in the low-Mach number incompressible limit. The flow and thermal fields are described by two separate distribution functions through respective scalar kinetic equations and the magnetic field is governed by a vector distribution function through a vector kinetic equation. The distribution functions are only coupled via the macroscopic density, momentum, magnetic field, and temperature computed at the lattice points. The novelty of the work is the computation of the thermal field in conjunction with the hydromagnetic fields in the lattice Boltzmann framework. A 9-bit two-dimensional (2D) lattice scheme is used for the numerical computation of the hydrodynamic and thermal fields, whereas the magnetic field is simulated in a 5-bit 2D lattice. Simulation of Hartmann flow in a channel provides excellent agreement with corresponding analytical results.
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.
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.
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.
Kaupp, Martin; Bahmann, Hilke; Arbuznikov, Alexei V
2007-11-21
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(tau(W)(r)tau(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.
Simulation of a Hybrid Locomotion Robot Vehicle
Aarnio, P.
2002-10-01
This study describes a simulation process of a mobile robot. The focus is in kinematic and dynamic behavior simulations of hybrid locomotion robot vehicles. This research is motivated by the development needs of the WorkPartner field service robot. The whole robot system consists of a mobile platform and a two-hand manipulator. The robot platform, called Hybtor, is a hybrid locomotion robot capable of walking and driving by wheels as well as combining these two locomotion modes. This study describes first the general problems and their solutions in the dynamic simulation of mobile robots. A kinematic and dynamic virtual model of the Hybtor robot was built and simulations were carried out using one commercial simulation tool. Walking, wheel driven and rolking mode locomotion, which is a special hybrid locomotion style, has been simulated and analyzed. Position and force control issues during obstacle overrun and climbing were also studied.
Controllability in hybrid kinetic equations modeling nonequilibrium multicellular systems.
Bianca, Carlo
2013-01-01
This paper is concerned with the derivation of hybrid kinetic partial integrodifferential equations that can be proposed for the mathematical modeling of multicellular systems subjected to external force fields and characterized by nonconservative interactions. In order to prevent an uncontrolled time evolution of the moments of the solution, a control operator is introduced which is based on the Gaussian thermostat. Specifically, the analysis shows that the moments are solution of a Riccati-type differential equation.
Kinetic energy recovery and power management for hybrid electric vehicles
P. Suntharalingam
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...
Vlasov simulations of Kinetic Alfv\\'en Waves at proton kinetic scales
Vasconez, C L; Camporeale, E; Veltri, P
2014-01-01
Kinetic 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 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 Alfv\\'en waves at proton kinetic scales, in typical conditions of the solar wind environment. 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 $d_p$ and proton plasma beta $\\bet...
Accelerated simulation methods for plasma kinetics
Caflisch, Russel
2016-11-01
Collisional kinetics is a multiscale phenomenon due to the disparity between the continuum (fluid) and the collisional (particle) length scales. This paper describes a class of simulation methods for gases and plasmas, and acceleration techniques for improving their speed and accuracy. Starting from the Landau-Fokker-Planck equation for plasmas, the focus will be on a binary collision model that is solved using a Direct Simulation Monte Carlo (DSMC) method. Acceleration of this method is achieved by coupling the particle method to a continuum fluid description. The velocity distribution function f is represented as a combination of a Maxwellian M (the thermal component) and a set of discrete particles fp (the kinetic component). For systems that are close to (local) equilibrium, this reduces the number N of simulated particles that are required to represent f for a given level of accuracy. We present two methods for exploiting this representation. In the first method, equilibration of particles in fp, as well as disequilibration of particles from M, due to the collision process, is represented by a thermalization/dethermalization step that employs an entropy criterion. Efficiency of the representation is greatly increased by inclusion of particles with negative weights. This significantly complicates the simulation, but the second method is a tractable approach for negatively weighted particles. The accelerated simulation method is compared with standard PIC-DSMC method for both spatially homogeneous problems such as a bump-on-tail and inhomogeneous problems such as nonlinear Landau damping.
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.
CHEMSIMUL: A simulator for chemical kinetics
Energy Technology Data Exchange (ETDEWEB)
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) 2 tabs., 2 ills.; 20 refs.
Methane production in simulated hybrid bioreactor landfill.
Xu, Qiyong; Jin, Xiao; Ma, Zeyu; Tao, Huchun; Ko, Jae Hac
2014-09-01
The aim of this work was to study a hybrid bioreactor landfill technology for landfill methane production from municipal solid waste. Two laboratory-scale columns were operated for about ten months to simulate an anaerobic and a hybrid landfill bioreactor, respectively. Leachate was recirculated into each column but aeration was conducted in the hybrid bioreactor during the first stage. Results showed that leachate pH in the anaerobic bioreactor maintained below 6.5, while in the hybrid bioreactor quickly increased from 5.6 to 7.0 due to the aeration. The temporary aeration resulted in lowering COD and BOD5 in the leachate. The volume of methane collected from the hybrid bioreactor was 400 times greater than that of the anaerobic bioreactor. Also, the methane production rate of the hybrid bioreactor was improved within a short period of time. After about 10 months' operation, the total methane production in the hybrid bioreactor was 212 L (16 L/kgwaste).
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.
Kinetics of the thermal degradation of Erica arborea by DSC: Hybrid kinetic method
Cancellieri, Dominique; Rossi, Jean Louis; 10.1016/j.tca.2005.07.013
2008-01-01
The scope of this work was the determination of kinetic parameters of the thermal oxidative degradation of a Mediterranean scrub using a hybrid method developed at the laboratory. DSC and TGA were used in this study under air sweeping to record oxidative reactions. Two dominating and overlapped exothermic peaks were recorded in DSC and individualized using an experimental and numerical separation. This first stage allowed obtaining the enthalpy variation of each exothermic phenomenon. In a second time, a model free method was applied on each isolated curve to determine the apparent activation energies. A reactional kinetic scheme was proposed for the global exotherm composed of two independent and consecutive reactions. In fine mean values of enthalpy variation and apparent activation energy previously determined were injected in a model fitting method to obtain the reaction order and the preexponential factor of each oxidative reaction. We plan to use these data in a sub-model to be integrated in a wildland ...
Effect of nonlinearity in hybrid kinetic Monte Carlo-continuum models.
Balter, Ariel; Lin, Guang; Tartakovsky, Alexandre M
2012-01-01
Recently there has been interest in developing efficient ways to model heterogeneous surface reactions with hybrid computational models that couple a kinetic Monte Carlo (KMC) model for a surface to a finite-difference model for bulk diffusion in a continuous domain. We consider two representative problems that validate a hybrid method and show that this method captures the combined effects of nonlinearity and stochasticity. We first validate a simple deposition-dissolution model with a linear rate showing that the KMC-continuum hybrid agrees with both a fully deterministic model and its analytical solution. We then study a deposition-dissolution model including competitive adsorption, which leads to a nonlinear rate, and show that in this case the KMC-continuum hybrid and fully deterministic simulations do not agree. However, we are able to identify the difference as a natural result of the stochasticity coming from the KMC surface process. Because KMC captures inherent fluctuations, we consider it to be more realistic than a purely deterministic model. Therefore, we consider the KMC-continuum hybrid to be more representative of a real system.
DEFF Research Database (Denmark)
Kushon, S A; Jordan, J P; Seifert, J L
2001-01-01
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...
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
Global kinetic ballooning mode simulations in BOUT++
Ma, C. H.; Xu, X. Q.
2017-01-01
We report on simulation results of a 3+1 gyro-Landau-fluid (GLF) model in BOUT++ framework, which contributes to increasing the physics understanding of the edge turbulence. We find that there is no second stability region of kinetic ballooning modes (KBM) in the concentric circular geometry. The first unstable β of KBM decreases below the ideal ballooning mode threshold with increasing {ηi} . In order to study the KBM in the real tokamak equilibrium, we find that the approximation of shifted circular geometry (β \\ll {{\\varepsilon}2} ) is not valid for a high β global equilibrium near the second stability region of KBM. Thus we generate a series of real equilibria from a global equilibrium solver CORSICA, including both Shafranov shift and elongation effects, but not including bootstrap current. In these real equilibria, the second stability region of KBM are observed in our global linear simulations. The most unstable mode for different β are the same while the mode number spectrum near the second stability region is wider than the case near the first stability region. The nonlinear simulations show that the energy loss of an ELM keeps increasing with β, because the linear drive of the turbulence remains strong for the case near the second stability region during profile evolution.
Simulating galactic outflows with kinetic supernova feedback
Vecchia, Claudio Dalla
2008-01-01
Feedback from star formation is thought to play a key role in the formation and evolution of galaxies, but its implementation in cosmological simulations is currently hampered by a lack of numerical resolution. We present and test a sub-grid recipe to model feedback from massive stars in cosmological smoothed particle hydrodynamics simulations. The energy is distributed in kinetic form among the gas particles surrounding recently formed stars. The impact of the feedback is studied using a suite of high-resolution simulations of isolated disc galaxies embedded in dark halos with total mass 10^{10} and 10^{12} M_sol/h. We focus in particular on the effect of pressure forces within the disc, which we turn off temporarily in some of our runs to mimic a recipe that has been widely used in the literature. We find that (ram) pressure forces on expanding superbubbles determine both the structure of the disc and the development of large-scale outflows. Pressure forces exerted by expanding superbubbles puff up the disc...
Kinetic Simulations of Particle Acceleration at Shocks
Energy Technology Data Exchange (ETDEWEB)
Caprioli, Damiano [Princeton University; Guo, Fan [Los Alamos National Laboratory
2015-07-16
Collisionless shocks are mediated by collective electromagnetic interactions and are sources of non-thermal particles and emission. The full particle-in-cell approach and a hybrid approach are sketched, simulations of collisionless shocks are shown using a multicolor presentation. Results for SN 1006, a case involving ion acceleration and B field amplification where the shock is parallel, are shown. Electron acceleration takes place in planetary bow shocks and galaxy clusters. It is concluded that acceleration at shocks can be efficient: >15%; CRs amplify B field via streaming instability; ion DSA is efficient at parallel, strong shocks; ions are injected via reflection and shock drift acceleration; and electron DSA is efficient at oblique shocks.
Numerical Simulation of Solitary Kinetic Alfven Waves
Institute of Scientific and Technical Information of China (English)
DING Jian; LI Yi; WANG Shui
2008-01-01
Using the two-fluid model in the case of α1 (α=β/2Q, β is the ratio of thermal pressure to magnetic pressure, and Q=m,e/m,I), we numerically investigate the interactions between two solitary kinetic Alfven waves (SKAWs) and between an SKAW and a density discontinuity. The results show that the two SKAWs would remain in their original shapes and propagate at their initiating speeds, which indicates that SKAWs behave just like standard solitons. The simulation also shows that SKAWs will reflect and refract when crossing a discontinuity and propagating into a higher density region. The transmission wave is an SKAW with increasing density, and the reverberation is a disturbance with lower amplitude.
Carbon monoxide kinetics following simulated cigarette smoking
Energy Technology Data Exchange (ETDEWEB)
Karnik, A.S. (Wayne State Univ., Detroit, MI); Coin, E.J.
1980-05-01
Carbon monoxide kinetics were measured in the blood (% carboxyhemoglobin) and alveolar phase (ppM carbon monoxide) after simulated cigarette smoking. Cigarette smoking was siumlated using the same amount of carbon monoxide that 2R1F cigarettes manufactured by the Tobacco Research Institute would contain. Ten boluses of air containing carbon monoxide equivalent to smoking one cigarette were inhaled by six healthy nonsmoker volunteers. Carbon monoxide in the air phase was measured by an Ecolyzer and carboxyhemoglobin was measured by a CO-Oximeter. The mean rise in alveolar carbon monoxide immediately and 20 min after inhaling the last bolus was 3.3 and 3.1 ppM, respectively (p<.005). The mean rise in carboxyhemoglobin immediately and 20 min after inhalation of the last bolus was 0.8 and 0.5% respectively (P<.005). The changes in carboxyhemoglobin were found to be similar to changes that occur when one cigarette is actually smoked.
Continuum-kinetic approach to sheath simulations
Cagas, Petr; Hakim, Ammar; Srinivasan, Bhuvana
2016-10-01
Simulations of sheaths are performed using a novel continuum-kinetic model with collisions including ionization/recombination. A discontinuous Galerkin method is used to directly solve the Boltzmann-Poisson system to obtain a particle distribution function. Direct discretization of the distribution function has advantages of being noise-free compared to particle-in-cell methods. The distribution function, which is available at each node of the configuration space, can be readily used to calculate the collision integrals in order to get ionization and recombination operators. Analytical models are used to obtain the cross-sections as a function of energy. Results will be presented incorporating surface physics with a classical sheath in Hall thruster-relevant geometry. This work was sponsored by the Air Force Office of Scientific Research under Grant Number FA9550-15-1-0193.
Characteristic of Ion loss as determined by hybrid simulations
Brecht, Stephen H.; Ledvina, Stephen
2016-10-01
One of the major objectives of the MAVEN mission is to determine the loss rate of oxygen ions from the atmosphere of Mars. It is thought that the oxygen ion loss represents a conduit for the loss of water from Mars. However, the actual measurements and estimates of global loss rates are very difficult because one needs an average over many orbits and full coverage of the loss regions of Mars; something that MAVEN will only accomplish with an extended mission. In the meantime global kinetic simulations are an avenue to gain further insight into the loss process and perhaps offer insight into the data analysis that will be performed on the MAVEN data. Hybrid particle codes provide self-consistent simulations of the ion dynamics occurring when the solar wind interacts with Mars.This paper reports the results of HALFSHEL hybrid code simulations of the solar wind interaction with Mars and the subsequent loss of oxygen ions in the form of O+ and O2+. Four simulations were performed representing different orientations of the crustal magnetic fields with the subsolar regions using a solar EUV flux representative of the moderate solar activity experienced by MAVEN. Loss rates will be presented as will evaluations of the distribution functions of the various loss ion species as accumulated at roughly 2 Rm for each of the four simulations. The results will be presented as faces on a box surrounding Mars so that one can evaluate regions such as that of the measured plasma plume. The plume feature has now been measured and is often seen in simulations. Finally, the losses and the subsequent velocity distributions will be compared between the various crustal magnetic field orientations.In summary, results from the HALFSHEL hybrid code will be presented. These results will address characteristics of the oxygen ions lost from Mars as a function of crustal magnetic field orientation. Further, they will be compared with respect to the regions surrounding Mars and the associated
A linear dispersion relation for the hybrid kinetic-ion/fluid-electron model of plasma physics
Told, Daniel; Astfalk, Patrick; Jenko, Frank
2016-01-01
A dispersion relation for a commonly used hybrid model of plasma physics is developed, which combines fully kinetic ions and a massless-electron fluid description. Although this model and variations of it have been used to describe plasma phenomena for about 40 years, to date there exists no general dispersion relation to describe the linear wave physics contained in the model. Previous efforts along these lines are extended here to retain arbitrary wave propagation angles, temperature anisotropy effects, as well as additional terms in the generalized Ohm's law which determines the electric field. A numerical solver for the dispersion relation is developed, and linear wave physics is benchmarked against solutions of a full Vlasov-Maxwell dispersion relation solver. This work opens the door to a more accurate interpretation of existing and future wave and turbulence simulations using this type of hybrid model.
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...... is that they deal with time domain simulation of slender marine structures such as mooring lines and flexible risers used in deep sea offshore installations. The first part of the thesis describes how neural networks can be designed and trained to cover a large number of different sea states. Neural networks can...... 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...
A Dynamical Simulation Facility for Hybrid Systems
Back, A; Myers, M; Back, Allen; Guckenheimer, John; Myers, Mark
1993-01-01
Abstract: This paper establishes a general framework for describing hybrid dynamical systems which is particularly suitable for numerical simulation. In this context, the data structures used to describe the sets and functions which comprise the dynamical system are crucial since they provide the link between a natural mathematical formulation of a problem and the correct application of standard numerical algorithms. We describe a partial implementation of the design methodology and use this simulation tool for a specific control problem in robotics as an illustration of the utility of the approach for practical applications.
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.
Developing integrated patient pathways using hybrid simulation
Zulkepli, Jafri; Eldabi, Tillal
2016-10-01
Integrated patient pathways includes several departments, i.e. healthcare which includes emergency care and inpatient ward; intermediate care which patient(s) will stay for a maximum of two weeks and at the same time be assessed by assessment team to find the most suitable care; and social care. The reason behind introducing the intermediate care in western countries was to reduce the rate of patients that stays in the hospital especially for elderly patients. This type of care setting has been considered to be set up in some other countries including Malaysia. Therefore, to assess the advantages of introducing this type of integrated healthcare setting, we suggest develop the model using simulation technique. We argue that single simulation technique is not viable enough to represent this type of patient pathways. Therefore, we suggest develop this model using hybrid techniques, i.e. System Dynamics (SD) and Discrete Event Simulation (DES). Based on hybrid model result, we argued that the result is viable to be as references for decision making process.
Cluster hybrid Monte Carlo simulation algorithms
Plascak, J. A.; Ferrenberg, Alan M.; Landau, D. P.
2002-06-01
We show that addition of Metropolis single spin flips to the Wolff cluster-flipping Monte Carlo procedure leads to a dramatic increase in performance for the spin-1/2 Ising model. We also show that adding Wolff cluster flipping to the Metropolis or heat bath algorithms in systems where just cluster flipping is not immediately obvious (such as the spin-3/2 Ising model) can substantially reduce the statistical errors of the simulations. A further advantage of these methods is that systematic errors introduced by the use of imperfect random-number generation may be largely healed by hybridizing single spin flips with cluster flipping.
Comparisons of dense-plasma-focus kinetic simulations with experimental measurements
Energy Technology Data Exchange (ETDEWEB)
Schmidt, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Link, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Welch, D. [Voss Scientific, Inc., Albuquerque, NM (United States); Ellsworth, J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Falabella, S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Tang, V. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2014-06-01
Dense-plasma-focus (DPF) Z-pinch devices are sources of copious high-energy electrons and ions, x rays, and neutrons. The mechanisms through which these physically simple devices generate such high-energy beams in a relatively short distance are not fully understood and past optimization efforts of these devices have been largely empirical. Previously we reported on fully kinetic simulations of a DPF and compared them with hybrid and fluid simulations of the same device. Here we present detailed comparisons between fully kinetic simulations and experimental data on a 1.2 kJ DPF with two electrode geometries, including neutron yield and ion beam energy distributions. A more intensive third calculation is presented which examines the effects of a fully detailed pulsed power driver model. We also compare simulated electromagnetic fluctuations with direct measurement of radiofrequency electromagnetic fluctuations in a DPF plasma. These comparisons indicate that the fully kinetic model captures the essential physics of these plasmas with high fidelity, and provide further evidence that anomalous resistivity in the plasma arises due to a kinetic instability near the lower hybrid frequency.
Hybrid simulations of mini-magnetospheres in the laboratory
Gargaté, L; Fonseca, R A; Bamford, R; Thornton, A; Gibson, K; Bradford, J; Silva, L O
2008-01-01
Solar energetic ions are a known hazard to both spacecraft electronics and to manned space flights in interplanetary space missions that extend over a long period of time. A dipole-like magnetic field and a plasma source, forming a mini magnetosphere, are being tested in the laboratory as means of protection against such hazards. We investigate, via particle-in-cell hybrid simulations, using kinetic ions and fluid electrons, the characteristics of the mini magnetospheres. Our results, for parameters identical to the experimental conditions, reveal the formation of a mini-magnetosphere, whose features are scanned with respect to the plasma density, the plasma flow velocity, and the intensity of the dipole field. Comparisons with a simplified theoretical model reveal a good qualitative agreement and excellent quantitative agreement for higher plasma dynamic pressures and lower B-fields.
Remote toehold: a mechanism for flexible control of DNA hybridization kinetics.
Genot, Anthony J; Zhang, David Yu; Bath, Jonathan; Turberfield, Andrew J
2011-02-23
Hybridization of DNA strands can be used to build molecular devices, and control of the kinetics of DNA hybridization is a crucial element in the design and construction of functional and autonomous devices. Toehold-mediated strand displacement has proved to be a powerful mechanism that allows programmable control of DNA hybridization. So far, attempts to control hybridization kinetics have mainly focused on the length and binding strength of toehold sequences. Here we show that insertion of a spacer between the toehold and displacement domains provides additional control: modulation of the nature and length of the spacer can be used to control strand-displacement rates over at least 3 orders of magnitude. We apply this mechanism to operate displacement reactions in potentially useful kinetic regimes: the kinetic proofreading and concentration-robust regimes.
Simulation of the kinetics of oxygen complexes in crystalline silicon
Joo Lee, Young; von Boehm, J.; Nieminen, R. M.
2002-10-01
The formation kinetics of thermal double donors (TDD's) is studied by a general kinetic model with parameters based on accurate ab initio total-energy calculations. The kinetic model includes all relevant association, dissociation, and restructuring processes. The simulated kinetics agrees qualitatively and in most cases quantitatively with the experimentally found consecutive kinetics of TDD's. It also supports our earlier assignments of the ring-type oxygen chains to TDD's [Pesola et al., Phys. Rev. Lett. 84, 5343 (2000)]. We demonstrate with the kinetic model that the most common assumption that only the O2 dimer acts as a fast diffusing species would lead to an unrealistic steady increase of the concentration of O3. The neglect of restructuring processes leads to an anomalous increase of oxygen dimers and negligible concentrations of TDD's. The capture of interstitial oxygens by diffusing oxygen chains and the escaping of interstitial oxygens from the chains fully dominate the formation kinetics.
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.
Magnetic null points in kinetic simulations of space plasmas
Olshevsky, Vyacheslav; Deca, Jan; Divin, Andrey; Peng, Ivy Bo; Markidis, Stefano; Innocenti, Maria Elena; Cazzola, Emanuele; Lapenta, Giovanni
2015-01-01
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 n...
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.
Hybrid simulation: an active power filter case study
Directory of Open Access Journals (Sweden)
Y. A. Garcés
2011-10-01
Full Text Available The hybrid simulation concept consisting of a combination of computer simulation and laboratory tests. This approach is a cost effective alternative to physically testing the whole system and allows better understanding of complex coupled systems.This paper describes implementing an active power filter (APF hybrid prototype where the source system and load are implemented as a real-time simulation and the system of static power converter acting as an active power filter is implemented in physical hardware. It also confirmed the hybrid simulation results by implementing the simulation in MATLAB-Simulink regarding the same system implemented during the active power filter analysis and design stage.
Gao, X.; Liu, K.; Wang, X.; Min, K.; Lin, Y.
2016-12-01
Two-dimensional simulations using a gyro-kinetic electron and fully-kinetic ion (GeFi) scheme are preformed to study the excitation of fast magnetosonic waves in the magnetosphere, which arise from the ion Bernstein instability driven by ring-like proton velocity distributions (with a positive slope with respect to the perpendicular velocity). Since both ion and electron kinetics are relevant, particle-in-cell (PIC) simulations have often been employed to study the wave excitation. However, such simulations are limited to reduced ion-to-electron mass ratio (mi/me) and light-to-Alfvén speed ratio (c/VA) due to the computationally expensive nature of PIC codes. The present study exploits a GeFi scheme that can break through these limitations and use larger/more realistic mi/me and c/VA. The capability of the GeFi code in simulating the ion Bernstein instability is first demonstrated by comparing a GeFi simulation using reduced mass ratio (mi/me=100) and speed ratio (c/VA=15) to a corresponding PIC simulation. A realistic speed ratio (c/VA=400) and a larger mass ratio (mi/me=400) are then adopted in the GeFi code to explore how the results vary. It is shown that the increased mi/me and c/VA lead to a larger lower hybrid frequency and allow waves to arise at more ion cyclotron harmonics, consistent with the general prediction of linear dispersion theory.
Introducing Michaelis-Menten Kinetics through Simulation
Halkides, Christopher J.; Herman, Russell
2007-01-01
We describe a computer tutorial that introduces the concept of the steady state in enzyme kinetics. The tutorial allows students to produce graphs of the concentrations of free enzyme, enzyme-substrate complex, and product versus time in order to learn about the approach to steady state. By using a range of substrate concentrations and rate…
Simulation of Adaptive Kinetic Architectural Structures
DEFF Research Database (Denmark)
Kirkegaard, Poul Henning
2010-01-01
This project deals with shape control of kinetic structures within the field of adaptable architecture. Here a variable geometry truss cantilever structure is analyzed using MATLAB/SIMULINK and the multibody dynamic software MSC Adams. Active shape control of a structure requires that the kinematic...
Introducing Michaelis-Menten Kinetics through Simulation
Halkides, Christopher J.; Herman, Russell
2007-01-01
We describe a computer tutorial that introduces the concept of the steady state in enzyme kinetics. The tutorial allows students to produce graphs of the concentrations of free enzyme, enzyme-substrate complex, and product versus time in order to learn about the approach to steady state. By using a range of substrate concentrations and rate…
From the Kinetic Energy Recovery System to the Thermo-Hydraulic Hybrid Motor Vehicle
Cristescu, Corneliu; Drumea, Petrin; Guta, Dragos; Dumitrescu, Catalin
2011-12-01
The paper presents some theoretical and experimental results obtained by the Hydraulics and Pneumatics Research Institute INOE 2000-IHP with its partners, regarding the creating of one hydraulic system able to recovering the kinetic energy of the motor vehicles, in the braking phases, and use this recovered energy in the starting and accelerating phases. Also, in the article is presented a testing stand, which was especially designed for testing the hydraulic system for recovery the kinetic energy. Through mounting of the kinetic energy recovering hydraulic system, on one motor vehicle, this vehicle became a thermo-hydraulic hybrid vehicle. Therefore, the dynamic behavior was analyzed for the whole hybrid motor vehicle, which includes the energy recovery system. The theoretical and experimental results demonstrate the possible performances of the hybrid vehicle and that the kinetic energy recovery hydraulic systems are good means to increase energy efficiency of the road motor vehicles and to decrease of the fuel consumption.
De Marco, Rossana; Marcucci, Maria Federica; Brienza, Daniele; Bruno, Roberto; Consolini, Giuseppe; Perrone, Denise; Valentini, Franceso; Servidio, Sergio; Stabile, Sara; Pezzi, Oreste; Sorriso-Valvo, Luca; Lavraud, Benoit; De Keyser, Johan; Retinò, Alessandro; Fazakerley, Andrew; Wicks, Robert; Vaivads, Andris; Salatti, Mario; Veltri, Pierliugi
2017-04-01
Turbulence Heating ObserveR (THOR) is the first mission devoted to study energization, acceleration and heating of turbulent space plasmas, and designed to perform field and particle measurements at kinetic scales in different near-Earth regions and in the solar wind. Solar Orbiter (SolO), together with Solar Probe Plus, will provide the first comprehensive remote and in situ measurements which are critical to establish the fundamental physical links between the Sun's dynamic atmosphere and the turbulent solar wind. The fundamental process of turbulent dissipation is mediated by physical mechanism that occur at a variety of temporal and spatial scales, and most efficiently at the kinetics scales. Hybrid Vlasov-Maxwell simulations of solar-wind turbulence show that kinetic effects manifest as particle beams, production of temperature anisotropies and ring-like modulations, preferential heating of heavy ions. We use a numerical code able to reproduce the response of a typical electrostatic analyzer of top-hat type starting from velocity distribution functions (VDFs) generated by Hybrid Vlasov-Maxwell (HVM) numerical simulations. Here, we show how optimized particle measurements by top-hat analysers can capture the kinetic features injected by turbulence in the VDFs.
A nondissipative simulation method for the drift kinetic equation
Energy Technology Data Exchange (ETDEWEB)
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)
UV-cured methacrylic-silica hybrids: Effect of oxygen inhibition on photo-curing kinetics
Energy Technology Data Exchange (ETDEWEB)
Corcione, C. Esposito; Striani, R.; Frigione, M., E-mail: mariaenrica.frigione@unisalento.it
2014-01-20
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.
Kinetic simulating experiment on the secondary hydrocarbon generation of kerogen
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
The kinetic parameters of generation have been obtained for different hydrocarbon classes, including methane, C2-C5 gas hydrocarbons, C6-C13 light hydrocarbons and C13+ heavy hydrocarbons, and vitrinite reflectance (Ro) by the kinetic simulating experiment of kerogen cracking. Then, combined with the detailed geology of Sichuan Basin, the effective gas-generating intensity of the Lower Cambrian source rock is approximately estimated by applying these parameters.
Simulation of chemical kinetics in sodium-concrete interactions
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
Sodium-concrete interaction is a key safety-related issue in safety analysis of liquid metal cooled fast breeder reactors (LMFBRs). The chemical kinetics model is a key component of the sodium-concrete interaction model. Conservation equations integrated in sodium-concrete interaction model cannot be solved without a set of relationships that couple the equations together, and this may be done by the chemical kinetics model. Simultaneously,simulation of chemical kinetics is difficult due to complexity of the mechanism of chemical reactions between sodium and concrete. This paper describes the chemical kinetics simulation under some hypotheses. The chemical kinetics model was integrated with the conservation equations to form a computer code. Penetration depth, penetration rate,hydrogen flux, reaction heat, etc. can be provided by this code. Theoretical models and computational procedure were recounted in detail. Good agreements of an overall transient behavior were obtained in a series of sodium-concrete interaction experiment analysis. Comparison between analytical and experimental results showed that the chemical kinetics model presented in this paper was creditable and reasonable for simulating the sodium-concrete interactions.
Kinetic transport simulation of energetic particles
Sheng, He; Waltz, R. E.
2016-05-01
A kinetic transport code (EPtran) is developed for the transport of the energetic particles (EPs). The EPtran code evolves the EP distribution function in radius, energy, and pitch angle phase space (r, E, λ) to steady state with classical slowing down, pitch angle scattering, as well as radial and energy transport of the injected EPs (neutral beam injection (NBI) or fusion alpha). The EPtran code is illustrated by treating the transport of NBI fast ions from high-n ITG/TEM micro-turbulence and EP driven unstable low-n Alfvén eigenmodes (AEs) in a well-studied DIII-D NBI heated discharge with significant AE central core loss. The kinetic transport code results for this discharge are compared with previous study using a simple EP density moment transport code ALPHA (R.E. Waltz and E.M. Bass 2014 Nucl. Fusion 54 104006). The dominant EP-AE transport is treated with a local stiff critical EP density (or equivalent pressure) gradient radial transport model modified to include energy-dependence and the nonlocal effects EP drift orbits. All previous EP transport models assume that the EP velocity space distribution function is not significantly distorted from the classical ‘no transport’ slowing down distribution. Important transport distortions away from the slowing down EP spectrum are illustrated by a focus on the coefficient of convection: EP energy flux divided by the product of EP average energy and EP particle flux.
Plasma environment of magnetized asteroids: a 3-D hybrid simulation study
Directory of Open Access Journals (Sweden)
S. Simon
2006-03-01
Full Text Available The interaction of a magnetized asteroid with the solar wind is studied by using a three-dimensional hybrid simulation code (fluid electrons, kinetic ions. When the obstacle's intrinsic magnetic moment is sufficiently strong, the interaction region develops signs of magnetospheric structures. On the one hand, an area from which the solar wind is excluded forms downstream of the obstacle. On the other hand, the interaction region is surrounded by a boundary layer which indicates the presence of a bow shock. By analyzing the trajectories of individual ions, it is demonstrated that kinetic effects have global consequences for the structure of the interaction region.
Hybrid fluid/kinetic model for parallel heat conduction
Energy Technology Data Exchange (ETDEWEB)
Callen, J.D.; Hegna, C.C.; Held, E.D. [Univ. of Wisconsin, Madison, WI (United States)
1998-12-31
It is argued that in order to use fluid-like equations to model low frequency ({omega} < {nu}) phenomena such as neoclassical tearing modes in low collisionality ({nu} < {omega}{sub b}) tokamak plasmas, a Chapman-Enskog-like approach is most appropriate for developing an equation for the kinetic distortion (F) of the distribution function whose velocity-space moments lead to the needed fluid moment closure relations. Further, parallel heat conduction in a long collision mean free path regime can be described through a combination of a reduced phase space Chapman-Enskog-like approach for the kinetics and a multiple-time-scale analysis for the fluid and kinetic equations.
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.
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.
Hybrid2: The hybrid system simulation model, Version 1.0, user manual
Energy Technology Data Exchange (ETDEWEB)
Baring-Gould, E.I.
1996-06-01
In light of the large scale desire for energy in remote communities, especially in the developing world, the need for a detailed long term performance prediction model for hybrid power systems was seen. To meet these ends, engineers from the National Renewable Energy Laboratory (NREL) and the University of Massachusetts (UMass) have spent the last three years developing the Hybrid2 software. The Hybrid2 code provides a means to conduct long term, detailed simulations of the performance of a large array of hybrid power systems. This work acts as an introduction and users manual to the Hybrid2 software. The manual describes the Hybrid2 code, what is included with the software and instructs the user on the structure of the code. The manual also describes some of the major features of the Hybrid2 code as well as how to create projects and run hybrid system simulations. The Hybrid2 code test program is also discussed. Although every attempt has been made to make the Hybrid2 code easy to understand and use, this manual will allow many organizations to consider the long term advantages of using hybrid power systems instead of conventional petroleum based systems for remote power generation.
Kinetic energy of rainfall simulation nozzles
Different spray nozzles are used frequently to simulate natural rain for soil erosion and chemical transport, particularly phosphorous (P), studies. Oscillating VeeJet nozzles are used mostly in soil erosion research while constant spray FullJet nozzles are commonly used for P transport. Several ch...
Kinetic Electron and Ion Instability of the Lunar Wake Simulated at Physical Mass Ratio
Haakonsen, Christian Bernt; Zhou, Chuteng
2015-01-01
The solar wind wake behind the moon is studied with 1D electrostatic particle-in-cell (PIC) simulations using a physical ion to electron mass ratio (unlike prior investigations); the simulations also apply more generally to supersonic flow of dense magnetized plasma past non-magnetic objects. A hybrid electrostatic Boltzmann electron treatment is first used to investigate the ion stability in the absence of kinetic electron effects, showing that the ions are two-stream unstable for downstream wake distances (in lunar radii) greater than about three times the solar wind Mach number. Simulations with PIC electrons are then used to show that kinetic electron effects can lead to disruption of the ion streams at least three times closer to the moon than in the hybrid simulations. This disruption occurs as the result of a novel wake phenomenon: the non-linear growth of electron holes spawned from a narrow dimple in the electron velocity distribution. Most of the holes arising from the dimple are small and quickly l...
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.
Benchmarking a hybrid MHD/kinetic code with C-2 experimental data
Magee, Richard; Clary, Ryan; Dettrick, Sean; Korepanov, Sergey; Onofri, Marco; Smirnov, Artem; TAE Team
2013-10-01
The C-2 device creates field-reversed configuration (FRC) plasmas via the dynamic merging of two compact toroids and heated with neutral beams. Simulations of these plasmas are performed with Q2D - a hybrid MHD/Monte Carlo code that evolves the plasma according to the resistive MHD equations and treats the neutral beam injected fast ions as a minority kinetic species. Recent Q2D runs have resulted in testable predictions, namely that the axial profile of the fast ions is double-peaked, and charge-exchange neutrals are localized in pitch-angle. In some simulations, the fast particle population can induce magnetic fluctuations. These fluctuations are largest in the radial component, have a characteristic frequency approximately equal to the fast ion bounce frequency (f ~ 150 kHz), and a broad k spectrum. These fluctuations have the beneficial effect of smoothing out the double-peaked axial fast ion density profile, resulting in an increased fast ion density at the mid-plane. We will present results from a benchmarking study to quantitatively compare the results of Q2D runs to existing C-2 experimental data.
Sorokin, N V; Chechetkin, V R; Pan'kov, S V; Somova, O G; Livshits, M A; Donnikov, M Y; Turygin, A Y; Barsky, V E; Zasedatelev, A S
2006-08-01
The optimal design of oligonucleotide microchips and efficient discrimination between perfect and mismatch duplexes strongly depend on the external transport of target DNA to the cells with immobilized probes as well as on respective association and dissociation rates at the duplex formation. In this paper we present the relevant theory for hybridization of DNA fragments with oligonucleotide probes immobilized in the cells on flat substrate. With minor modifications, our theory also is applicable to reaction-diffusion hybridization kinetics for the probes immobilized on the surface of microbeads immersed in hybridization solution. The main theoretical predictions are verified with control experiments. Besides that, we compared the characteristics of the surface and gel-based oligonucleotide microchips. The comparison was performed for the chips printed with the same pin robot, for the signals measured with the same devices and processed by the same technique, and for the same hybridization conditions. The sets of probe oligonucleotides and the concentrations of probes in respective solutions used for immobilization on each platform were identical as well. We found that, despite the slower hybridization kinetics, the fluorescence signals and mutation discrimination efficiency appeared to be higher for the gel-based microchips with respect to their surface counterparts even for the relatively short hybridization time about 0.5-1 hour. Both the divergence between signals for perfects and the difference in mutation discrimination efficiency for the counterpart platforms rapidly grow with incubation time. In particular, for hybridization during 3 h the signals for gel-based microchips surpassed their surface counterparts in 5-20 times, while the ratios of signals for perfect-mismatch pairs for gel microchips exceeded the corresponding ratios for surface microchips in 2-4 times. These effects may be attributed to the better immobilization efficiency and to the higher
Continuum kinetic and multi-fluid simulations of classical sheaths
Cagas, P.; Hakim, A.; Juno, J.; Srinivasan, B.
2017-02-01
The kinetic study of plasma sheaths is critical, among other things, to understand the deposition of heat on walls, the effect of sputtering, and contamination of the plasma with detrimental impurities. The plasma sheath also provides a boundary condition and can often have a significant global impact on the bulk plasma. In this paper, kinetic studies of classical sheaths are performed with the continuum kinetic code, Gkeyll, which directly solves the Vlasov-Maxwell equations. The code uses a novel version of the finite-element discontinuous Galerkin scheme that conserves energy in the continuous-time limit. The fields are computed using Maxwell equations. Ionization and scattering collisions are included; however, surface effects are neglected. The aim of this work is to introduce the continuum kinetic method and compare its results with those obtained from an already established finite-volume multi-fluid model also implemented in Gkeyll. Novel boundary conditions on the fluids allow the sheath to form without specifying wall fluxes, so the fluids and fields adjust self-consistently at the wall. The work presented here demonstrates that the kinetic and fluid results are in agreement for the momentum flux, showing that in certain regimes, a multi-fluid model can be a useful approximation for simulating the plasma boundary. There are differences in the electrostatic potential between the fluid and kinetic results. Further, the direct solutions of the distribution function presented here highlight the non-Maxwellian distribution of electrons in the sheath, emphasizing the need for a kinetic model. The densities, velocities, and the potential show a good agreement between the kinetic and fluid results. However, kinetic physics is highlighted through higher moments such as parallel and perpendicular temperatures which provide significant differences from the fluid results in which the temperature is assumed to be isotropic. Besides decompression cooling, the heat flux
Electric and plug-in hybrid vehicles advanced simulation methodologies
Varga, Bogdan Ovidiu; Moldovanu, Dan; Iclodean, Calin
2015-01-01
This book is designed as an interdisciplinary platform for specialists working in electric and plug-in hybrid electric vehicles powertrain design and development, and for scientists who want to get access to information related to electric and hybrid vehicle energy management, efficiency and control. The book presents the methodology of simulation that allows the specialist to evaluate electric and hybrid vehicle powertrain energy flow, efficiency, range and consumption. The mathematics behind each electric and hybrid vehicle component is explained and for each specific vehicle the powertrain
Kinetic Simulations of Rayleigh-Taylor Instabilities
Sagert, Irina; 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 i...
Kinetic Simulations of Plasmoid Chain Dynamics
Markidis, Stefano; Lapenta, Giovanni; Divin, Andrey; Goldman, Martin; Newman, David; Laure, Erwin
2013-01-01
The dynamics of a plasmoid chain is studied with three dimensional Particle-in-Cell simulations. The evolution of the system with and without a uniform guide field, whose strength is 1/3 the asymptotic magnetic field, is investigated. The plasmoid chain forms by spontaneous magnetic reconnection: the tearing instability rapidly disrupts the initial current sheet generating several small-scale plasmoids, that rapidly grow in size coalescing and kinking. The plasmoid kink is mainly driven by the coalescence process. It is found that the presence of guide field strongly influences the evolution of the plasmoid chain. Without a guide field, a main reconnection site dominates and smaller reconnection regions are included in larger ones, leading to an hierarchical structure of the plasmoid-dominated current sheet. On the contrary in presence of a guide field, plasmoids have approximately the same size and the hierarchical structure does not emerge, a strong core magnetic field develops in the center of the plasmoid...
Temperature field simulation of laser-TIG hybrid welding
Institute of Scientific and Technical Information of China (English)
陈彦宾; 李俐群; 方俊飞; 封小松; 吴林
2003-01-01
The three-dimensional transient temperature distribution of laser-TIG hybrid welding was analyzed and simulated numerically. Calculations were based on a finite element model, in which the physical process of hybrid welding was studied and the coupling effect of the laser and arc in the hybrid process was fully considered. The temperature fields and weld cross-sections of the typical welding parameters are obtained using present model. The calculation results show that the model can indicate the relationship of energy match between laser and arc to joints cross-sections objectively, and the simulation results are well agreed with the experimental results.
Simulation of hybrid solar power plants
Dieckmann, Simon; Dersch, Jürgen
2017-06-01
Hybrid solar power plants have the potential to combine advantages of two different technologies at the cost of increased complexity. The present paper shows the potential of the software greenius for the techno-economic evaluation of hybrid solar power plants and discusses two exemplary scenarios. Depreciated Concentrated Solar Power (CSP) plants based on trough technology can be retrofitted with solar towers in order to reach higher steam cycle temperatures and hence efficiencies. Compared to a newly built tower plant the hybridization of a depreciated trough plant causes about 30% lower LCOE reaching 104 /MWh. The second hybrid scenario combines cost-efficient photovoltaics with dispatchable CSP technology. This hybrid plant offers very high capacity factors up to 69% based on 100% load from 8am to 11pm. The LCOE of the hybrid plant are only slightly lower (174 vs. 186 /MWh) compared to the pure CSP plant because the capital expenditure for thermal storage and power block remains the same while the electricity output is much lower.
Global hybrid simulation of unmagnetized planets - Comparison of Venus and Mars
Brecht, Stephen H.; Ferrante, John R.
1991-01-01
Results from three-dimensional hybrid particle simulations of the solar wind interaction with the planets Mars and Venus are presented. The simulations produce shocks and magnetic barriers which are asymmetric. These results are qualitatively in agreement with data. In the absence of an ionosphere the subsolar shock standoff distance was found to agree with the observations if the Hall current is limited. It was also found that the solar wind interaction with Mars and Venus was substantially different. The interaction with Venus can be generally viewed as a magnetized interaction. The Mars interaction is very kinetic in nature and appears not to have a shock in the classic sense.
Kinetic Energy-Based Temperature Computation in Non-Equilibrium Molecular Dynamics Simulation
Liu, Bin; Xu, Ran; He, Xiaoqiao
2009-01-01
The average kinetic energy is widely used to characterize temperature in molecular dynamics (MD) simulation. In this letter, the applicability of three types of average kinetic energy as measures of temperature is investigated, i.e., the total kinetic energy, kinetic energy without the centroid translation part, and thermal disturbance kinetic energy. Our MD simulations indicate that definitions of temperature based on the kinetic energy including rigid translational or rotational motion may ...
Large Scale Simulations of the Kinetic Ising Model
Münkel, Christian
We present Monte Carlo simulation results for the dynamical critical exponent z of the two- and three-dimensional kinetic Ising model. The z-values were calculated from the magnetization relaxation from an ordered state into the equilibrium state at Tc for very large systems with up to (169984)2 and (3072)3 spins. To our knowledge, these are the largest Ising-systems simulated todate. We also report the successful simulation of very large lattices on a massively parallel MIMD computer with high speedups of approximately 1000 and an efficiency of about 0.93.
DEFF Research Database (Denmark)
Rizzi, Giovanni; Dufva, Martin; Hansen, Mikkel Fougt
2017-01-01
Acid (TINA) was studied. Such modifications have been demonstrated to increase the melting temperature of DNA hybrids in solution and are also relevant for surface-based DNA sensing. Kinetic data for DNA probes with no TINA modification or with TINA modifications at the 5' end (1 × TINA) or at both......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...
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.
SKIRT: Hybrid parallelization of radiative transfer simulations
Verstocken, S.; Van De Putte, D.; Camps, P.; Baes, M.
2017-07-01
We describe the design, implementation and performance of the new hybrid parallelization scheme in our Monte Carlo radiative transfer code SKIRT, which has been used extensively for modelling the continuum radiation of dusty astrophysical systems including late-type galaxies and dusty tori. The hybrid scheme combines distributed memory parallelization, using the standard Message Passing Interface (MPI) to communicate between processes, and shared memory parallelization, providing multiple execution threads within each process to avoid duplication of data structures. The synchronization between multiple threads is accomplished through atomic operations without high-level locking (also called lock-free programming). This improves the scaling behaviour of the code and substantially simplifies the implementation of the hybrid scheme. The result is an extremely flexible solution that adjusts to the number of available nodes, processors and memory, and consequently performs well on a wide variety of computing architectures.
Lattice kinetic simulations in three-dimensional magnetohydrodynamics.
Breyiannis, G; Valougeorgis, D
2004-06-01
A lattice kinetic algorithm to simulate three-dimensional (3D) incompressible magnetohydrodynamics is presented. The fluid is monitored by a distribution function, which obeys a scalar kinetic equation, subject to an external force due to the imposed magnetic field. Following the work of J. Comput. Phys. 179, 95 (2002)], the magnetic field is represented by a different three-component vector distribution function, which obeys a corresponding vector kinetic equation. Discretization of the 3D phase space is based on a 19-bit scheme for the hydrodynamic part and on a 7-bit scheme for the magnetic part. Numerical results for magnetohydrodynamic (MHD) flow in a rectangular duct with insulating and conducting walls provide excellent agreement with corresponding analytical solutions. The scheme maintains in all cases tested the MHD constraint inverted Delta.B=0 within machine round-off error.
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.)
Massimo, F.; Marocchino, A.; Rossi, A. R.
2016-09-01
The realization of Plasma Wakefield Acceleration experiments with high quality of the accelerated bunches requires an increasing number of numerical simulations to perform first-order assessments for the experimental design and online-analysis of the experimental results. Particle in Cell codes are the state-of-the-art tools to study the beam-plasma interaction mechanism, but due to their requirements in terms of number of cores and computational time makes them unsuitable for quick parametric scans. Considerable interest has been shown thus in methods which reduce the computational time needed for the simulation of plasma acceleration. Such methods include the use of hybrid kinetic-fluid models, which treat the relativistic bunches as in a PIC code and the background plasma electrons as a fluid. A technique to properly initialize the bunch electromagnetic fields in the time explicit hybrid kinetic-fluid code Architect is presented, as well the implementation of the Flux Corrected Transport scheme for the fluid equations integrated in the code.
Kinetic Monte Carlo simulations of void lattice formation during irradiation
Heinisch, H. L.; Singh, B. N.
2003-11-01
Over the last decade, molecular dynamics simulations of displacement cascades have revealed that glissile clusters of self-interstitial crowdions are formed directly in cascades and that they migrate one-dimensionally along close-packed directions with extremely low activation energies. Occasionally, under various conditions, a crowdion cluster can change its Burgers vector and glide along a different close-packed direction. The recently developed production bias model (PBM) of microstructure evolution under irradiation has been structured specifically to take into account the unique properties of the vacancy and interstitial clusters produced in the cascades. Atomic-scale kinetic Monte Carlo (KMC) simulations have played a useful role in understanding the defect reaction kinetics of one-dimensionally migrating crowdion clusters as a function of the frequency of direction changes. This has made it possible to incorporate the migration properties of crowdion clusters and changes in reaction kinetics into the PBM. In the present paper we utilize similar KMC simulations to investigate the significant role that crowdion clusters can play in the formation and stability of void lattices. The creation of stable void lattices, starting from a random distribution of voids, is simulated by a KMC model in which vacancies migrate three-dimensionally and self-interstitial atom (SIA) clusters migrate one-dimensionally, interrupted by directional changes. The necessity of both one-dimensional migration and Burgers vectors changes of SIA clusters for the production of stable void lattices is demonstrated, and the effects of the frequency of Burgers vector changes are described.
Kinetics and thermodynamics of DNA, RNA, and hybrid duplex formation.
Rauzan, Brittany; McMichael, Elizabeth; Cave, Rachel; Sevcik, Lesley R; Ostrosky, Kara; Whitman, Elisabeth; Stegemann, Rachel; Sinclair, Audra L; Serra, Martin J; Deckert, Alice A
2013-02-05
The rates of duplex formation for two octamers of DNA (5' d-CACGGCTC/5' d-GAGCCGTG and 5' d-CACAGCAC/5' d-GTGCTGTG), the homologous RNA, and both sets of hybrids in 1 M NaCl buffer have been measured using stopped-flow spectroscopy. In addition, the thermodynamic parameters, ΔH° and ΔS°, have been determined for the same sequences under the same buffer conditions using optical melting techniques. These data reveal a linear free energy relationship between the free energy of activation for denaturation and the change in free energy for formation of the duplexes. This relationship indicates that these duplex formation reactions occur through a common unstructured transition state that is more similar to the single strands in solution than to the ensuing duplex. In addition, these data confirm that the greater stability of RNA duplexes relative to that of homologous DNA and hybrid duplexes is controlled by the denaturation rate and not the duplex formation rate.
Towards Hybrid Overset Grid Simulations of the Launch Environment
Moini-Yekta, Shayan
A hybrid overset grid approach has been developed for the design and analysis of launch vehicles and facilities in the launch environment. The motivation for the hybrid grid methodology is to reduce the turn-around time of computational fluid dynamic simulations and improve the ability to handle complex geometry and flow physics. The LAVA (Launch Ascent and Vehicle Aerodynamics) hybrid overset grid scheme consists of two components: an off-body immersed-boundary Cartesian solver with block-structured adaptive mesh refinement and a near-body unstructured body-fitted solver. Two-way coupling is achieved through overset connectivity between the off-body and near-body grids. This work highlights verification using code-to-code comparisons and validation using experimental data for the individual and hybrid solver. The hybrid overset grid methodology is applied to representative unsteady 2D trench and 3D generic rocket test cases.
A Novel Software Simulator Model Based on Active Hybrid Architecture
Directory of Open Access Journals (Sweden)
Amr AbdElHamid
2015-01-01
Full Text Available The simulated training is an important issue for any type of missions such as aerial, ground, sea, or even space missions. In this paper, a new flexible aerial simulator based on active hybrid architecture is introduced. The simulator infrastructure is applicable to any type of training missions and research activities. This software-based simulator is tested on aerial missions to prove its applicability within time critical systems. The proposed active hybrid architecture is introduced via using the VB.NET and MATLAB in the same simulation loop. It exploits the remarkable computational power of MATLAB as a backbone aircraft model, and such mathematical model provides realistic dynamics to the trainee. Meanwhile, the Human-Machine Interface (HMI, the mission planning, the hardware interfacing, data logging, and MATLAB interfacing are developed using VB.NET. The proposed simulator is flexible enough to perform navigation and obstacle avoidance training missions. The active hybrid architecture is used during the simulated training, and also through postmission activities (like the generation of signals playback reports for evaluation purposes. The results show the ability of the proposed architecture to fulfill the aerial simulator demands and to provide a flexible infrastructure for different simulated mission requirements. Finally, a comparison with some existing simulators is introduced.
Kinetic simulation study of one dimensional collisional bounded plasma
Institute of Scientific and Technical Information of China (English)
无
1999-01-01
A self-consistent kinetic simulation study ofone dimensional collisional bounded plasma is presented.The formation of stable sheath potential is investigated.It is found that mass ratio of electron and ion not onlyaffects the level of sheath potential, but also affectsthe ion temperature of system. It is clarified that the effects of secondaryemission electron on both the total potential dropand the temperature are not important.
Utilization of rotor kinetic energy storage for hybrid vehicles
Hsu, John S.
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.
A simulation approach to sizing hybrid photovoltaic and wind systems
Anderson, L. A.
1983-12-01
A simulation approach to sizing hybrid photovoltaic and wind systems provides a combination of components to realize zero downtime and minimum initial or life-cycle cost. Using Dayton, OH as a test site for weather data, cost advantages in the neighborhood of four are predicted for a hybrid system with battery storage when compared to a wind-energy-only system for the same electrical load.
Pseudospectral Model for Hybrid PIC Hall-effect Thruster Simulation
2015-07-01
1149. 8Goebel, D. M. and Katz, I., Fundamentals of Electric Propulsion : Ion and Hall Thrusters, John Wiley & Sons, Inc., 2008. 9Martin, R., J.W., K...Bilyeu, D., and Tran, J., “Dynamic Particle Weight Remapping in Hybrid PIC Hall -effect Thruster Simulation,” 34th Int. Electric Propulsion Conf...Paper 3. DATES COVERED (From - To) July 2015-July 2015 4. TITLE AND SUBTITLE Pseudospectral model for hybrid PIC Hall -effect thruster simulationect
Sizing and Simulation of PV-Wind Hybrid Power System
Mustafa Engin
2013-01-01
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 t...
Distributed Heterogeneous Simulation of a Hybrid-Electric Vehicle
2006-03-29
operate as a generator to convert mechanical energy from the diesel t~nginc 01 from regenerative braking to electrical energy. A vehicle control module...Distributed Heterogeneous Simulation of a Hybrid- Electric Vehicle Ning Wu’, Curtis Rands t , Charles E. Lucas!, Eric A. Walters§, and Maher A...Masrurit US Army RDECOM-TARDEC, Warren, MI, 48397 Hybrid- electric military vehicles provide many advantages over conventional military vehicles powered
Simulation of DME synthesis from coal syngas by kinetics model
Energy Technology Data Exchange (ETDEWEB)
Shim, H.M.; Lee, S.J.; Yoo, Y.D.; Yun, Y.S.; Kim, H.T. [Ajou University, Suwon (Republic of Korea)
2009-05-15
DME (Dimethyl Ether) has emerged as a clean alternative fuel for diesel. In this study it is developed a simulation model through a kinetics model of the ASPEN plus simulator, performed to detect operating characteristics of DME direct synthesis. An overall DME synthesis process is referenced by experimental data of 3 ton/day (TPD) coal gasification pilot plant located at IAE in Korea. Supplying condition of DME synthesis model is equivalently set to 80 N/m{sup 3} of syngas which is derived from a coal gasification plant. In the simulation it is assumed that the overall DME synthesis process proceeds with steady state, vapor-solid reaction with DME catalyst. The physical properties of reactants are governed by Soave-Redlich-Kwong (SRK) EOS in this model. A reaction model of DME synthesis is considered that is applied with the LHHW (Langmuir-Hinshelwood Hougen Watson) equation as an adsorption-desorption model on the surface of the DME catalyst. After adjusting the kinetics of the DME synthesis reaction among reactants with experimental data, the kinetics of the governing reactions inner DME reactor are modified and coupled with the entire DME synthesis reaction. For validating simulation results of the DME synthesis model, the obtained simulation results are compared with experimental results: conversion ratio, DME yield and DME production rate. Then, a sensitivity analysis is performed by effects of operating variables such as pressure, temperature of the reactor, void fraction of catalyst and H{sub 2}/CO ratio of supplied syngas with modified model. According to simulation results, optimum operating conditions of DME reactor are obtained in the range of 265-275{sup o}C and 60 kg/cm{sup 2}. And DME production rate has a maximum value in the range of 1-1.5 of H{sub 2}/CO ratio in the syngas composition.
X-Point Reconnection from Shear Driving in Kinetic Simulations
Black, C.; Antiochos, S. K.; DeVore, C. R.; Germaschewski, K.; Bessho, N.; Karpen, J. T.
2014-12-01
The explosive energy release in solar eruptive phenomena such as CMEs/eruptive flares and coronal jets is believed to be due to magnetic reconnection. Magnetic free energy builds up slowly in the corona due to footpoint stressing by the photospheric motions. Along with the free energy, current sheets build up at coronal nulls, which eventually triggers fast reconnection and explosive energy release. This basic scenario has been modeled extensively by MHD simulations and applied to both CMEs/eruptive flares and jets, but the reconnection itself is well-known to be due to kinetic processes. Consequently, it is imperative that shear-driven X-point reconnection be modeled in a fully kinetic system so as to test and guide the MHD results. In MHD simulations, the application of a magnetic-field shear at the system boundary is a trivial matter, but this is definitely not the case for a kinetic system, because the electric currents need to be fully consistent with all the mass motions. We present the first results of reconnection in a 2D X-Point geometry due to a velocity shear driver perpendicular to the plane of reconnection. We compare the results to high-resolution MHD simulations and discuss the implications for coronal activity.
Effects of isorhamnetin on tyrosinase: inhibition kinetics and computational simulation.
Si, Yue-Xiu; Wang, Zhi-Jiang; Park, Daeui; Jeong, Hyoung Oh; Ye, Sen; Chung, Hae Young; Yang, Jun-Mo; Yin, Shang-Jun; Qian, Guo-Ying
2012-01-01
We studied the inhibitory effects of isorhamnetin on mushroom tyrosinase by inhibition kinetics and computational simulation. Isorhamnetin reversibly inhibited tyrosinase in a mixed-type manner at Ki=0.235±0.013 mM. Measurements of intrinsic and 1-anilinonaphthalene-8-sulfonate(ANS)-binding fluorescence showed that isorhamnetin did not induce significant changes in the tertiary structure of tyrosinase. To gain insight into the inactivation process, the kinetics were computed via time-interval measurements and continuous substrate reactions. The results indicated that inactivation induced by isorhamnetin was a first-order reaction with biphasic processes. To gain further insight, we simulated docking between tyrosinase and isorhamnetin. Simulation was successful (binding energies for Dock6.3: -32.58 kcal/mol, for AutoDock4.2: -5.66 kcal/mol, and for Fred2.2: -48.86 kcal/mol), suggesting that isorhamnetin interacts with several residues, such as HIS244 and MET280. This strategy of predicting tyrosinase interaction in combination with kinetics based on a flavanone compound might prove useful in screening for potential natural tyrosinase inhibitors.
2D Implosion Simulations with a Kinetic Particle Code
Sagert, Irina; Strother, Terrance T
2016-01-01
We perform two-dimensional (2D) implosion simulations using a Monte Carlo kinetic particle code. The paper is motivated by the importance of non-equilibrium effects in inertial confinement fusion (ICF) capsule implosions. These cannot be fully captured by hydrodynamic simulations while kinetic methods, as the one presented in this study, are able to describe continuum and rarefied regimes within one approach. In the past, our code has been verified via traditional shock wave and fluid instability simulations. In the present work, we focus on setups that are closer to applications in ICF. We perform simple 2D disk implosion simulations using one particle species. The obtained results are compared to simulations using the hydrodynamics code RAGE. In a first study, the implosions are powered by energy deposition in the outer layers of the disk. We test the impact of the particle mean-free-path and find that while the width of the implosion shock broadens, its location as a function of time remains very similar. ...
Sanbonmatsu, K. Y.; Goldman, M. V.; Newman, D. L.
A hybrid kinetic-fluid model is developed which is relevant to lower hybrid spikelets observed in the topside auroral ionosphere [Vago et al., 1992; Eriksson et al., 1994]. In contrast to previous fluid models [Shapiro et al., 1995; Tam and Chang, 1995; Seyler, 1994; Shapiro et al., 1993] our linear low frequency plasma response is magnetized and kinetic. Fluid theory is used to incorporate the nonlinear wave coupling. Performing a linear stability analysis, we calculate the growth rate for the modulational instability, driven by a lower hybrid wave pump. We find that both the magnetic and kinetic effects inhibit the modulational instability.
Multiscale dynamics based on kinetic simulation of collisionless magnetic reconnection
Fujimoto, Keizo; Takamoto, Makoto
2016-07-01
Magnetic reconnection is a natural energy converter which allows explosive energy release of the magnetic field energy into plasma kinetic energy. The reconnection processes inherently involve multi-scale process. The breaking of the field lines takes place predominantly in a small region called the diffusion region formed near the x-line, while the fast plasma jets resulting from reconnection extend to a distance far beyond the ion kinetic scales from the x-line. There has been a significant gap in understanding of macro-scale and micro-scale processes. The macro-scale model of reconnection has been developed using the magnetohydrodynamics (MHD) equations, while the micro-scale processes around the x-line have been based on kinetic equations including the ion and electron inertia. The problem is that these two kinds of model have significant discrepancies. It has been believed without any guarantee that the microscopic model near the x-line would connect to the macroscopic model far downstream of the x-line. In order to bridge the gap between the macro and micro-scale processes, we have performed large-scale particle-in-cell simulations with the adaptive mesh refinement. The simulation results suggest that the microscopic processes around the x-line do not connect to the previous MHD model even in the region far downstream of the x-line. The slow mode shocks and the associated plasma acceleration do not appear at the exhaust boundary of kinetic reconnection. Instead, the ions are accelerated due to the Speiser motion in the current layer extending to a distance beyond the kinetic scales. The different acceleration mechanisms between the ions and electrons lead to the Hall current system in broad area of the exhaust. Therefore, the previous MHD model could be inappropriate for collisionless magnetic reconnection. Ref. K. Fujimoto & M. Takamoto, Phys. Plasmas, 23, 012903 (2016).
Toda, S.; Nakata, M.; Nunami, M.; Ishizawa, A.; Watanabe, T.-H.; Sugama, H.
2016-10-01
A reduced model of the turbulent ion heat diffusivity is proposed by the gyrokinetic simulation code (GKV-X) with the adiabatic electrons for the high-Ti Large Helical Device discharge. The plasma parameter region of the short poloidal wavelength is studied, where the ion temperature gradient mode becomes unstable. The ion heat diffusivity by the nonlinear simulation with the kinetic electrons is found to be several times larger than the simulation results using the adiabatic electrons in the radial region 0.46 ion energy flux. The model of the turbulent diffusivity is derived as the function of the squared electrostatic potential fluctuation and the squared zonal flow potential. Next, the squared electrostatic potential fluctuation is approximated with the mixing length estimate. The squared zonal flow potential fluctuation is shown as the linear zonal flow response function. The reduced model of the turbulent diffusivity is derived as the function of the physical parameters by the linear GKV-X simulation with the kinetic electrons. This reduced model is applied to the transport code with the same procedure as.
Magnetic Null Points in Kinetic Simulations of Space Plasmas
Olshevsky, Vyacheslav; Deca, Jan; Divin, Andrey; Peng, Ivy Bo; Markidis, Stefano; Innocenti, Maria Elena; Cazzola, Emanuele; Lapenta, Giovanni
2016-03-01
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.
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.)
Characterization and Curing Kinetics of Epoxy/Silica Nano-Hybrids
Directory of Open Access Journals (Sweden)
Cheng-Fu Yang
2015-10-01
Full Text Available 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.
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
Kinetic Monte Carlo simulation of the classical nucleation process
Filipponi, A.; Giammatteo, P.
2016-12-01
We implemented a kinetic Monte Carlo computer simulation of the nucleation process in the framework of the coarse grained scenario of the Classical Nucleation Theory (CNT). The computational approach is efficient for a wide range of temperatures and sample sizes and provides a reliable simulation of the stochastic process. The results for the nucleation rate are in agreement with the CNT predictions based on the stationary solution of the set of differential equations for the continuous variables representing the average population distribution of nuclei size. Time dependent nucleation behavior can also be simulated with results in agreement with previous approaches. The method, here established for the case in which the excess free-energy of a crystalline nucleus is a smooth-function of the size, can be particularly useful when more complex descriptions are required.
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
Bifurcation of resistive wall mode dynamics predicted by magnetohydrodynamic-kinetic hybrid theory
Energy Technology Data Exchange (ETDEWEB)
Yang, S. X.; Wang, Z. X., E-mail: zxwang@dlut.edu.cn [Key Laboratory of Materials Modification by Beams of the Ministry of Education, School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024 (China); Wang, S.; Hao, G. Z., E-mail: haogz@swip.ac.cn; Song, X. M.; Wang, A. K. [Southwestern Institute of Physics, P.O.Box 432, Chengdu 610041 (China); Liu, Y. Q. [Culham Centre for Fusion Energy, Culham Science Centre, Abingdon OX14 3DB (United Kingdom); Southwestern Institute of Physics, P.O.Box 432, Chengdu 610041 (China)
2015-09-15
The magnetohydrodynamic-kinetic hybrid theory has been extensively and successfully applied for interpreting experimental observations of macroscopic, low frequency instabilities, such as the resistive wall mode, in fusion plasmas. In this work, it is discovered that an analytic version of the hybrid formulation predicts a bifurcation of the mode dynamics while varying certain physical parameters of the plasma, such as the thermal particle collisionality or the ratio of the thermal ion to electron temperatures. This bifurcation can robustly occur under reasonably large parameter spaces as well as with different assumptions, for instance, on the particle collision model. Qualitatively similar bifurcation features are also observed in full toroidal computations presented in this work, based on a non-perturbative hybrid formulation.
Isothermal hybridization kinetics of DNA assembly of two-dimensional DNA origami.
Song, Jie; Zhang, Zhao; Zhang, Shuai; Liu, Lei; Li, Qiang; Xie, Erqing; Gothelf, Kurt Vesterager; Besenbacher, Flemming; Dong, Mingdong
2013-09-09
The Watson-Crick base-pairing with specificity and predictability makes DNA molecules suitable for building versatile nanoscale structures and devices, and the DNA origami method enables researchers to incorporate more complexities into DNA-based devices. Thermally controlled atomic force microscopy in combination with nanomechanical spectroscopy with forces controlled in the pico Newton (pN) range as a novel technique is introduced to directly investigate the kinetics of multistrand DNA hybridization events on DNA origami nanopores under defined isothermal conditions. For the synthesis of DNA nanostructures under isothermal conditions at 60 °C, a higher hybridization rate, fewer defects, and a higher stability are achieved compared to room-temperature studies. By quantifying the assembly times for filling pores in origami structures at several constant temperatures, the fill factors show a consistent exponential increase over time. Furthermore, the local hybridization rate can be accelerated by adding a higher concentration of the staples. The new insight gained on the kinetics of staple-scaffold hybridization on the synthesis of two dimensional DNA origami structures may open up new routes and ideas for designing DNA assembly systems with increased potential for their application.
Rizzi, G.; Dufva, M.; Hansen, M. F.
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 Acid (TINA) was studied. Such modifications have been demonstrated to increase the melting temperature of DNA hybrids in solution and are also relevant for surface-based DNA sensing. Kinetic data for DNA probes with no TINA modification or with TINA modifications at the 5′ end (1 × TINA) or at both the 5′ and 3′ ends (2 × TINA) were compared. TINA modifications were found to provide a relative decrease of koff by a factor of 6-20 at temperatures from 57.5 °C to 60 °C. The values of kon were generally in the range between 0.5-2 × 105 M−1s−1 and showed lower values for the unmodified probe than for the TINA modified probes. The observations correlated well with measured melting temperatures of the DNA hybrids. PMID:28167835
A Parallel Genetic Simulated Annealing Hybrid Algorithm for Task Scheduling
Institute of Scientific and Technical Information of China (English)
SHU Wanneng; ZHENG Shijue
2006-01-01
In this paper combined with the advantages of genetic algorithm and simulated annealing, brings forward a parallel genetic simulated annealing hybrid algorithm (PGSAHA) and applied to solve task scheduling problem in grid computing .It first generates a new group of individuals through genetic operation such as reproduction, crossover, mutation, etc, and than simulated anneals independently all the generated individuals respectively.When the temperature in the process of cooling no longer falls, the result is the optimal solution on the whole.From the analysis and experiment result, it is concluded that this algorithm is superior to genetic algorithm and simulated annealing.
Pressure calculation in hybrid particle-field simulations.
Milano, Giuseppe; Kawakatsu, Toshihiro
2010-12-07
In the framework of a recently developed scheme for a hybrid particle-field simulation techniques where self-consistent field (SCF) theory and particle models (molecular dynamics) are combined [J. Chem. Phys. 130, 214106 (2009)], we developed a general formulation for the calculation of instantaneous pressure and stress tensor. The expressions have been derived from statistical mechanical definition of the pressure starting from the expression for the free energy functional in the SCF theory. An implementation of the derived formulation suitable for hybrid particle-field molecular dynamics-self-consistent field simulations is described. A series of test simulations on model systems are reported comparing the calculated pressure with those obtained from standard molecular dynamics simulations based on pair potentials.
Hybrid simulation theory for a classical nonlinear dynamical system
Drazin, Paul L.; Govindjee, Sanjay
2017-03-01
Hybrid simulation is an experimental and computational technique which allows one to study the time evolution of a system by physically testing a subset of it while the remainder is represented by a numerical model that is attached to the physical portion via sensors and actuators. The technique allows one to study large or complicated mechanical systems while only requiring a subset of the complete system to be present in the laboratory. This results in vast cost savings as well as the ability to study systems that simply can not be tested due to scale. However, the errors that arise from splitting the system in two requires careful attention, if a valid simulation is to be guaranteed. To date, efforts to understand the theoretical limitations of hybrid simulation have been restricted to linear dynamical systems. In this work we consider the behavior of hybrid simulation when applied to nonlinear dynamical systems. As a model problem, we focus on the damped, harmonically-driven nonlinear pendulum. This system offers complex nonlinear characteristics, in particular periodic and chaotic motions. We are able to show that the application of hybrid simulation to nonlinear systems requires a careful understanding of what one expects from such an experiment. In particular, when system response is chaotic we advocate the need for the use of multiple metrics to characterize the difference between two chaotic systems via Lyapunov exponents and Lyapunov dimensions, as well as correlation exponents. When system response is periodic we advocate the use of L2 norms. Further, we are able to show that hybrid simulation can falsely predict chaotic or periodic response when the true system has the opposite characteristic. In certain cases, we are able to show that control system parameters can mitigate this issue.
Thermalization of Na+ Pickup Ions in Mercury's Magnetosheath and Magnetosphere via Hybrid Simulation
Boardsen, S. A.; Omidi, N.; Slavin, J. A.
2007-12-01
In previous studies it has been suggested that the incorporation of Na+ pickup ions into Mercury's magnetosphere could have a significant impact on various magnetospheric processes. Test particle simulations indicate that freshly created Na+ ions are rapidly energized and lost from the system. In order to incorporate these ions into the bulk magnetospheric plasma they must be thermalized. A recent study that used linear theory suggests that the wavelengths of electromagnetic ion cyclotron waves may be to large and may not grow to sufficient amplitudes to thermalize these ions and concluded that global thermalization of these ions is not possible. However, under certain solar wind and IMF conditions such thermalization might take place in limited regions of Mercury's magnetosphere, primarily in the sub-solar magnetosheath. Due the small scale size of Mercury's magnetosphere compared to the gyro-radii of these heavy ions and their associated wave modes, hybrid simulation with a kinetic treatment for the ions and a fluid treatment for the electrons may be the only way to study if thermalization of Na+ can occur. Preliminary results of a hybrid simulation that incorporates the Na+ pickup ions in its kinetic treatment will be presented.
Magnetic null points in kinetic simulations of space plasmas
Olshevsky, Vyacheslav; Divin, Andrey; Peng, Ivy Bo; Markidis, Stefano; Innocenti, Maria Elena; Cazzola, Emanuele; Lapenta, Giovanni
2015-01-01
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 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 lunar magnetic ano...
Simulating Strongly Correlated Electron Systems with Hybrid Monte Carlo
Institute of Scientific and Technical Information of China (English)
LIU Chuan
2000-01-01
Using the path integral representation, the Hubbard and the periodic Anderson model on D-dimensional cubic lattice are transformed into field theories of fermions in D + 1 dimensions. These theories at half-filling possess a positive definite real symmetry fermion matrix and can be simulated using the hybrid Monte Carlo method.
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}).
Costa, Rafael S; Machado, Daniel; Rocha, Isabel; Ferreira, Eugénio C
2010-05-01
The construction of dynamic metabolic models at reaction network level requires the use of mechanistic enzymatic rate equations that comprise a large number of parameters. The lack of knowledge on these equations and the difficulty in the experimental identification of their associated parameters, represent nowadays the limiting factor in the construction of such models. In this study, we compare four alternative modeling approaches based on Michaelis-Menten kinetics for the bi-molecular reactions and different types of simplified rate equations for the remaining reactions (generalized mass action, convenience kinetics, lin-log and power-law). Using the mechanistic model for Escherichia coli central carbon metabolism as a benchmark, we investigate the alternative modeling approaches through comparative simulations analyses. The good dynamic behavior and the powerful predictive capabilities obtained using the hybrid model composed of Michaelis-Menten and the approximate lin-log kinetics indicate that this is a possible suitable approach to model complex large-scale networks where the exact rate laws are unknown. 2010 Elsevier Ireland Ltd. All rights reserved.
Hybrid Techniques for Quantum Circuit Simulation
2014-02-01
15 Figure 10. (a) Ripple-carry (Cuccaro) adder for 3...bit numbers [17]. (b) Average runtime and memory needed by Quipu and QuIDDPro (QPLite) to simulate -bit Cuccaro adders ...b) scaled adder , (c) binary-to- stochastic converter, and (d) stochastic-to-binary converter
Simulations of Magnetic Reconnection - Kinetic Mechanisms Underlying the Fluid Description of Ions
Aunai, icolas; Belmont, Gerard; Smets, Roch
2012-01-01
Because of its ability to transfer the energy stored in magnetic field together with the breaking of the flux freezing constraint, magnetic reconnection is considered as one of the most important phenomena in plasma physics. When it happens in a collision less environment such as the terrestrial magnetosphere, it should a priori be modelled with in the framework of kinetic physics. The evidence of kinetic features has incidentally for a long time, been shown by researchers with the help of both numerical simulations and satellite observations. However, most of our understanding of the process comes from the more intuitive fluid interpretation with simple closure hypothesis which do not include kinetic effects. To what extent are these two separate descriptions of the same phenomenon related? What is the role of kinetic effects in the averaged/fluid dynamics of reconnection? This thesis addresses these questions for the proton population in the particular case of anti parallel merging with the help of 2D Hybrid simulations. We show that one can not assume, as is usually done, that the acceleration of the proton flow is only due to the Laplace force. Our results show, for symmetric and asymmetric connection, the importance of the pressure force, opposed to the electric one on the separatrices, in the decoupling region. In the symmetric case, we emphasize the kinetic origin of this force by analyzing the proton distribution functions and explain their structure by studying the underlying particle dynamics. Protons, as individual particles, are shown to bounce in the electric potential well created by the Hall effect. The spatial divergence of this well results in a mixing in phase space responsible for the observed structure of the pressure tensor. A detailed energy budget analysis confirms the role of the pressure force for the acceleration; but, contrary to what is sometimes assumed, it also reveals that the major part of the incoming Poynting flux is transferred to
Hybrid simulation of a parallel collisionless shock in the Large Plasma Device
Weidl, M S; Jenko, F; Niemann, C
2016-01-01
We present two-dimensional hybrid kinetic/magnetohydrodynamic simulations of planned laser-ablation experiments in the Large Plasma Device (LAPD). Our results, based on parameters which have been validated in previous experiments, show that a parallel collisionless shock can begin forming within the available space. Carbon-debris ions that stream along the magnetic-field direction with a blow-off speed of four times the Alfven velocity excite strong magnetic fluctuations, eventually transfering part of their kinetic energy to the surrounding hydrogen ions. This acceleration and compression of the background plasma creates a shock front, which satisfies the Rankine-Hugoniot conditions and can therefore propagate on its own. Furthermore, we analyze the upstream turbulence and show that it is dominated by the right-hand resonant instability.
Wind Solar Hybrid System Rectifier Stage Topology Simulation
Directory of Open Access Journals (Sweden)
Anup M. Gakare
2014-06-01
Full Text Available 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 the energy sources maximum power from the sun when it is available. An adaptive MPPT algorithm with a standard perturbs and observed method will be used for the Photo Voltaic system. The main advantage of the hybrid system is to give continuous power supply to the load. The gating pulses to the inverter switches are implemented with conventional and fuzzy controller. This hybrid wind-photo voltaic system is modeled in MATLAB/ SIMULINK environment. Simulation circuit is analyzed and results are presented for this hybrid wind and solar energy system.
A robust method for handling low density regions in hybrid simulations for collisionless plasmas
Energy Technology Data Exchange (ETDEWEB)
Amano, Takanobu, E-mail: amano@eps.s.u-tokyo.ac.jp; Higashimori, Katsuaki; Shirakawa, Keisuke
2014-10-15
A robust method to handle vacuum and near vacuum regions in hybrid simulations for space and astrophysical plasmas is presented. The conventional hybrid simulation model dealing with kinetic ions and a massless charge-neutralizing electron fluid is known to be susceptible to numerical instability due to divergence of the whistler-mode wave dispersion, as well as division-by-density operation in regions of low density. Consequently, a pure vacuum region is not allowed to exist in the simulation domain unless some ad hoc technique is used. To resolve this difficulty, an alternative way to introduce finite electron inertia effect is proposed. Contrary to the conventional method, the proposed one introduces a correction to the electric field rather than the magnetic field. It is shown that the generalized Ohm's law correctly reduces to Laplace's equation in a vacuum which therefore does not involve any numerical problems. In addition, a variable ion-to-electron mass ratio is introduced to reduce the phase velocity of high frequency whistler waves at low density regions so that the stability condition is always satisfied. It is demonstrated that the proposed model is able to handle near vacuum regions generated as a result of nonlinear self-consistent development of the system, as well as pure vacuum regions set up at the initial condition, without losing the advantages of the standard hybrid code.
Kinetic simulations of secondary reconnection in the reconnection jet
Huang, S. Y.; Zhou, M.; Yuan, Z. G.; Fu, H. S.; He, J. S.; Sahraoui, F.; Aunai, N.; Deng, X. H.; Fu, S.; Pang, Y.; Wang, D. D.
2015-08-01
Magnetic reconnection, as one important energy dissipation process in plasmas, has been extensively studied in the past several decades. Magnetic reconnection occurring in the downstream of a primary X line is referred to as secondary reconnection. In this paper, we used kinetic simulations to investigate the secondary reconnection in detail. We found that secondary reconnection is reversed by the compression caused by the outflowing jet originating from the primary reconnection site, which results in the erosion of the magnetic island between the two X lines within ~3 ωci-1. We show the observational signatures expected in electromagnetic fields and plasma measurements in the Earth's magnetotail, associated with this mechanism. These simulation results could be applied to interpret the signatures associated with the evolution of earthward magnetic islands in the Earth's magnetotail.
Kinetic simulations of the shear layer in stellarators
Velasco, J L; Calvo, I; Arévalo, J; Sánchez, E; Eliseev, L; Perfilov, S; Estrada, T; López-Fraguas, A; Hidalgo, C
2013-01-01
The drift kinetic equation is solved for low density TJ-II plasmas employing slowly varying, time-dependent profiles. This allows to simulate density ramp-up experiments and to describe from first principles the formation and physics of the radial electric field shear. We additionally show that the range of frequencies of plasma potential fluctuations in which zonal flows are experimentally observed is collisionally undamped in this small collisionality window. This makes the electron root regime of stellarators, specially for configurations of small effective ripple and close to the transition to ion root, a propitious regime for the study of zonal-flow evolution. We present simulations of collisionless relaxation of zonal flows that show qualitative agreement with the experiment.
Lipatov, A. S.; Sibeck, D. G.
2016-09-01
We use a new hybrid kinetic model to simulate the response of ring current, outer radiation belt, and plasmaspheric particle populations to impulsive interplanetary shocks. Since particle distributions attending the interplanetary shock waves and in the ring current and radiation belts are non-Maxwellian, wave-particle interactions play a crucial role in energy transport within the inner magnetosphere. Finite gyroradius effects become important in mass loading the shock waves with the background plasma in the presence of higher energy ring current and radiation belt ions and electrons. Initial results show that shocks cause strong deformations in the global structure of the ring current, radiation belt, and plasmasphere. The ion velocity distribution functions at the shock front, in the ring current, and in the radiation belt help us determine energy transport through the Earth's inner magnetosphere.
A hybrid approach to simulating mechanical properties of polymer nanocomposites.
Mccarron, Andy P; Raj, Sharad; Hyers, Robert; Kim, Moon K
2009-12-01
Empirical studies indicate that a polymer reinforced with nanoscale particles could enhance its mechanical properties such as stiffness and toughness. To give insight into how and why this nanoparticle reinforcement is effective, it is necessary to develop computational models that can accurately simulate the effects of nanoparticles on the fracture characteristics of polymer composites. Furthermore, a hybrid model that can account for both continuum and non-continuum effects will hasten the development of not only new hierarchical composite materials but also new theories to explain their behavior. This paper presents a hybrid modeling scheme for simulating fracture of polymer nanocomposites by utilizing an atomistic modeling approach called Elastic Network Model (ENM) in conjunction with a traditional Finite Element Analysis (FEA). The novelty of this hybrid ENM-FEA approach lies in its ability to model less interesting outer domains with FEA while still accounting for areas of interest such as crack tip reion and the interface between a nanoparticle and the polymer matrix at atomic scale with ENM. Various simulation conditions have been tested to determine the feasibility of the proposed hybrid model. For instance, an iterative result from a uniaxial loading with isotropic properties in an ENM-FEA model shows accuracy and convergence to the analytic solution.
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.
MAGNETIC NULL POINTS IN KINETIC SIMULATIONS OF SPACE PLASMAS
Energy Technology Data Exchange (ETDEWEB)
Olshevsky, Vyacheslav; Innocenti, Maria Elena; Cazzola, Emanuele; Lapenta, Giovanni [Centre for Mathematical Plasma Astrophysics (CmPA), KU Leuven (Belgium); Deca, Jan [Laboratory for Atmospheric and Space Physics (LASP), University of Colorado Boulder, Boulder, CO (United States); Divin, Andrey [St. Petersburg State University, St. Petersburg (Russian Federation); Peng, Ivy Bo; Markidis, Stefano, E-mail: sya@mao.kiev.ua [High Performance Computing and Visualization (HPCViz), KTH Royal Institute of Technology, Stockholm (Sweden)
2016-03-01
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.
Kinetics of a Multilamellar Lipid Vesicle Ripening: Simulation and Theory.
Xu, Rui; He, Xuehao
2016-03-10
Lipid vesicle ripening via unimolecular diffusion and exchange greatly influences the evolution of complex vesicle structure. However, this behavior is difficult to capture using conventional experimental technology and molecular simulation. In the present work, the ripening of a multilamellar lipid vesicle (MLV) is effectively explored using a mesoscale coarse-grained molecular model. The simulation reveals that a small MLV evolves into a unilamellar vesicle over a very long time period. In this process, only the outermost bilayer inflates, and the inner bilayers shrink. With increasing MLV size, the ripening process becomes complex and depends on competition between a series of adjacent bilayers in the MLV. To understand the diffusion behavior of the unimolecule, the potentials of mean force (PMFs) of a single lipid molecule across unilamellar vesicles with different sizes are calculated. It is found that the PMF of lipid dissociation from the inner layer is different than that of the outer layer, and the dissociation energy barrier sensitively depends on the curvature of the bilayer. A kinetics theoretical model of MLV ripening that considers the lipid dissociation energy for curved bilayers is proposed. The model successfully interprets the MLV ripening process with various numbers of bilayers and shows potential to predict the ripening kinetics of complex lipid vesicles.
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.
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.
A Matlab—Based Simulation for Hybrid Electric Motorcycle
Institute of Scientific and Technical Information of China (English)
邵定国; 李永斌; 汪信尧; 江建中
2003-01-01
This paper presents a simulation and modeling package based on Matlab for a parallel hybrid electric motorcycle (HEM).The package consists of several main detailed models: internal combustion engine (ICE), motor, continuously variable transmission(CVT), battery, energy management system (EMS) etc. Each component is built as a library, and can be connected together accord-ing to the parallel HEM's topology. Simulation results, such as ICE power demand, motor power demand, battery instantaneous state-of-charge (SOC), pollution emissions etc. Are given and discussed. Lastly experimental data verify our simulation results.
A Hybrid Model for Smoke Simulation
Institute of Scientific and Technical Information of China (English)
童若锋; 董金祥
2002-01-01
A smoke simulation approach based on the integration of traditional particlesystems and density functions is presented in this paper. By attaching a density function toeach particle as its attribute, the diffusion of smoke can be described by the variation of parti-cles' density functions, along with the effect on airflow by controlling particles' movement andfragmentation. In addition, a continuous density field for realistic rendering can be generatedquickly through the look-up tables of particle's density functions. Compared with traditionalparticle systems, this approach can describe smoke diffusion, and provide a continuous densityfield for realistic rendering with much less computation. A quick rendering scheme is also pre-sented in this paper as a useful preview tool for tuning appropriate parameters in the smokemodel.
Hybrid simulation of electron cyclotron resonance heating
Ropponen, T; Suominen, P; Koponen, T K; Kalvas, T; Koivisto, H
2008-01-01
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.
Battery thermal models for hybrid vehicle simulations
Pesaran, Ahmad A.
This paper summarizes battery thermal modeling capabilities for: (1) an advanced vehicle simulator (ADVISOR); and (2) battery module and pack thermal design. The National Renewable Energy Laboratory's (NREL's) ADVISOR is developed in the Matlab/Simulink environment. There are several battery models in ADVISOR for various chemistry types. Each one of these models requires a thermal model to predict the temperature change that could affect battery performance parameters, such as resistance, capacity and state of charges. A lumped capacitance battery thermal model in the Matlab/Simulink environment was developed that included the ADVISOR battery performance models. For thermal evaluation and design of battery modules and packs, NREL has been using various computer aided engineering tools including commercial finite element analysis software. This paper will discuss the thermal ADVISOR battery model and its results, along with the results of finite element modeling that were presented at the workshop on "Development of Advanced Battery Engineering Models" in August 2001.
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.
Study of the ion kinetic effects in ICF run-away burn using a quasi-1D hybrid model
Huang, C.-K.; Molvig, K.; Albright, B. J.; Dodd, E. S.; Vold, E. L.; Kagan, G.; Hoffman, N. M.
2017-02-01
The loss of fuel ions in the Gamow peak and other kinetic effects related to the α particles during ignition, run-away burn, and disassembly stages of an inertial confinement fusion D-T capsule are investigated with a quasi-1D hybrid volume ignition model that includes kinetic ions, fluid electrons, Planckian radiation photons, and a metallic pusher. The fuel ion loss due to the Knudsen effect at the fuel-pusher interface is accounted for by a local-loss model by Molvig et al. [Phys. Rev. Lett. 109, 095001 (2012)] with an albedo model for ions returning from the pusher wall. The tail refilling and relaxation of the fuel ion distribution are captured with a nonlinear Fokker-Planck solver. Alpha heating of the fuel ions is modeled kinetically while simple models for finite alpha range and electron heating are used. This dynamical model is benchmarked with a 3 T hydrodynamic burn model employing similar assumptions. For an energetic pusher (˜40 kJ) that compresses the fuel to an areal density of ˜1.07 g/cm 2 at ignition, the simulation shows that the Knudsen effect can substantially limit ion temperature rise in runaway burn. While the final yield decreases modestly from kinetic effects of the α particles, large reduction of the fuel reactivity during ignition and runaway burn may require a higher Knudsen loss rate compared to the rise time of the temperatures above ˜25 keV when the broad D-T Gamow peak merges into the bulk Maxwellian distribution.
Curing Kinetics of Hybrid Networks Composed of Benzoxazine and Multifunctional Novolac Epoxy
Directory of Open Access Journals (Sweden)
Wu Ke
2015-01-01
Full Text Available A novel hybrid network composed of benzoxazines (BZ and novolac epoxy resin (F-51 was prepared successfully. Thermal properties, curing kinetics, and decomposition process were studied using isothermal differential scanning calorimetry (DSC and thermogravimetric analysis (TGA in this paper. The reactive mechanism of F-51/BZ mixture system is different from the BZ homopolymers at low temperatures; two resin systems follow the autocatalytic model mainly at high temperatures. Thermogravimetric analysis indicates that F-51 can have no significant effect on thermal degradation temperatures and on increasing char yield.
Utilization of MATLAB in Simulation of Linear Hybrid Circuits
BRANCIK, L.
2003-01-01
In the paper a MATLAB-based method for simulating transient phenomena in linear hybrid circuits containing parts with both lumped and distributed parameters is presented. Distributed parts of the circuit are multiconductor transmission lines, which can generally be nonuniform, with frequency-dependent parameters, and under nonzero initial voltage and/or current distributions. In principle a solution is formulated using the modified nodal analysis method in the frequency domain. Subsequently a...
Kinetic Monte Carlo simulation of thin film growth
Institute of Scientific and Technical Information of China (English)
ZHANG; Peifeng(张佩峰); ZHENG; Xiaoping(郑小平); HE; Deyan(贺德衍)
2003-01-01
A three-dimensional kinetic Monte Carlo technique has been developed for simulating growth of thin Cu films. The model involves incident atom attachment, diffusion of the atoms on the growing surface, and detachment of the atoms from the growing surface. The related effect by surface atom diffusion was taken into account. A great improvement was made on calculation of the activation energy for atom diffusion based on a reasonable assumption of interaction potential between atoms. The surface roughness and the relative density of the films were simulated as the functions of growth substrate temperature and film thickness. The results showed that there exists an optimum growth temperature Topt at a given deposition rate. When the substrate temperature approaches to Topt, the growing surface becomes smoothing and the relative density of the films increases. The surface roughness minimizes and the relative density saturates at Topt. The surface roughness increases with an increment of substrate temperature when the temperature is higher than Topt. Topt iS a function of the deposition rate and the influence of the deposition rate on the surface roughness depends on the substrate temperatures. The simulation results also showed that the relative density decreases with the increasing of the deposition rate and the average thickness of the film.
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.
Zheng, Weihua; Andrec, Michael; Gallicchio, Emilio; Levy, Ronald M
2009-08-27
We present an approach to recover kinetics from a simplified protein folding model at different temperatures using the combined power of replica exchange (RE), a kinetic network, and effective stochastic dynamics. While RE simulations generate a large set of discrete states with the correct thermodynamics, kinetic information is lost due to the random exchange of temperatures. We show how we can recover the kinetics of a 2D continuous potential with an entropic barrier by using RE-generated discrete states as nodes of a kinetic network. By choosing the neighbors and the microscopic rates between the neighbors appropriately, the correct kinetics of the system can be recovered by running a kinetic simulation on the network. We fine-tune the parameters of the network by comparison with the effective drift velocities and diffusion coefficients of the system determined from short-time stochastic trajectories. One of the advantages of the kinetic network model is that the network can be built on a high-dimensional discretized state space, which can consist of multiple paths not consistent with a single reaction coordinate.
SOLAR WIND TURBULENCE FROM MHD TO SUB-ION SCALES: HIGH-RESOLUTION HYBRID SIMULATIONS
Energy Technology Data Exchange (ETDEWEB)
Franci, Luca; Verdini, Andrea; Landi, Simone [Dipartimento di Fisica e Astronomia, Università di Firenze, Largo E. Fermi 2, I-50125 Firenze (Italy); Matteini, Lorenzo [Department of Physics, Imperial College London, London SW7 2AZ (United Kingdom); Hellinger, Petr [Astronomical Institute, AS CR, Bocni II/1401, CZ-14100 Prague (Czech Republic)
2015-05-10
We present results from a high-resolution and large-scale hybrid (fluid electrons and particle-in-cell protons) two-dimensional numerical simulation of decaying turbulence. Two distinct spectral regions (separated by a smooth break at proton scales) develop with clear power-law scaling, each one occupying about a decade in wavenumbers. The simulation results simultaneously exhibit several properties of the observed solar wind fluctuations: spectral indices of the magnetic, kinetic, and residual energy spectra in the magnetohydrodynamic (MHD) inertial range along with a flattening of the electric field spectrum, an increase in magnetic compressibility, and a strong coupling of the cascade with the density and the parallel component of the magnetic fluctuations at sub-proton scales. Our findings support the interpretation that in the solar wind, large-scale MHD fluctuations naturally evolve beyond proton scales into a turbulent regime that is governed by the generalized Ohm’s law.
STEM image simulation with hybrid CPU/GPU programming.
Yao, Y; Ge, B H; Shen, X; Wang, Y G; Yu, R C
2016-07-01
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. Copyright © 2016 Elsevier B.V. All rights reserved.
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.
Kinetic simulating experiment on the secondary hydrocarbon generation of kerogen
Institute of Scientific and Technical Information of China (English)
XIONG; Yongqiang
2002-01-01
［1］Magoon, L. B., Dow, W. G., The petroleum system, in The Petroleum System--from Source to Trap (eds., Magoon, L. B., Dow, W. G..), AAPG Memoir 60, 1994, 3-24.［2］Ungerer, P., Pelet, R., Extrapolation of oil and gas formation kinetics from laboratory experiments to sedimentary basins, Nature, 1987, 327: 52-54.［3］Behar, F., Kressmann, S., Vandenbroucke, M. et al., Experimental simulation in a confined system and kinetic modelling of kerogen and oil cracking, Org. Geochem., 1991, 19: 173-189.［4］Behar, F., Vandenbroucke, M., Tang, Y. et al., Thermal cracking of kerogen in open and closed systems: determination of kinetic parameters and stoichiometric coefficients for oil and gas generation, Org. Geochem, 1997, 26(5/6): 321-339.［5］Waples, D. W., Time and temperture in petroleum exploration: application of Lopatin's method to petroleum exploration, AAPG Bulletin, 1980, 64: 916-926.［6］Dai, H. M., Wang, S. Y., Wang, H. Q. et al., Formation characteristics of natural gas reservoirs and favorable exploration areas in Sinian-Cambrian, Petroleum Exploration and Development (in Chinese), 1999, 26(5): 16-20.［7］Editorial Committee of Petroleum Geology of China Petroleum, Petroleum Geology of China, Beijing: Petroleum Industry Press, 1989.［8］Liu, J. Z., Tang, Y. C., One example of predicting methane generation yield by hydrocarbon generating kinetics, Chinese Science Bulletin, 1998, 43(11): 1187-1191.［9］Wang, J., Huang, S. Y., Huang, G. S. et al., Basic Characteristics of the Earth's Temperature Distribution in China (in Chinese), Beijing: Seismological Press, 1990.［10］Wang, Y. G., Yu X. F., Yang Y. et al., Applications of fluid inclusions in the study of paleogeotemperature in Sichuan Basin, Earth Science--Journal of China University of Geosciences (in Chinese), 1998, 23(3): 285-288.［11］Wu, D. M., Wu, N. L., Gao, J. J., The study of paleogeotemperature in Shichuan Basin and their geological significance, Acta Petroleum Sinica (in
Fully kinetic 3D simulations of the Hermean magnetosphere under realistic conditions: a new approach
Amaya, Jorge; Gonzalez-Herrero, Diego; Lembège, Bertrand; Lapenta, Giovanni
2017-04-01
Simulations of the magnetosphere of planets are usually performed using the MHD and the hybrid approaches. However, these two methods still rely on approximations for the computation of the pressure tensor, and require the neutrality of the plasma at every point of the domain by construction. These approximations undermine the role of electrons on the emergence of plasma features in the magnetosphere of planets. The high mobility of electrons, their characteristic time and space scales, and the lack of perfect neutrality, are the source of many observed phenomena in the magnetospheres, including the turbulence energy cascade, the magnetic reconnection, the particle acceleration in the shock front and the formation of current systems around the magnetosphere. Fully kinetic codes are extremely demanding of computing time, and have been unable to perform simulations of the full magnetosphere at the real scales of a planet with realistic plasma conditions. This is caused by two main reasons: 1) explicit codes must resolve the electron scales limiting the time and space discretisation, and 2) current versions of semi-implicit codes are unstable for cell sizes larger than a few Debye lengths. In this work we present new simulations performed with ECsim, an Energy Conserving semi-implicit method [1], that can overcome these two barriers. We compare the solutions obtained with ECsim with the solutions obtained by the classic semi-implicit code iPic3D [2]. The new simulations with ECsim demand a larger computational effort, but the time and space discretisations are larger than those in iPic3D allowing for a faster simulation time of the full planetary environment. The new code, ECsim, can reach a resolution allowing the capture of significant large scale physics without loosing kinetic electron information, such as wave-electron interaction and non-Maxwellian electron velocity distributions [3]. The code is able to better capture the thickness of the different boundary
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.
Gao, Xiaotian; Liu, Kaijun; Wang, Xueyi; Min, Kyungguk; Lin, Yu; Wang, Xiaogang
2017-06-01
Two-dimensional simulations using a gyrokinetic electron and fully kinetic ion (GeFi) scheme are preformed to study the excitation of fast magnetosonic waves in the terrestrial magnetosphere, which arise from the ion Bernstein instability driven by proton velocity distributions with a positive slope with respect to the perpendicular velocity. Since both ion and electron kinetics are relevant, particle-in-cell (PIC) simulations have often been employed to study the wave excitation. However, the full particle-in-cell scheme is computationally expensive for simulating waves in the ion scale because the electron scale must be fully resolved. Therefore, such simulations are limited to reduced proton-to-electron mass ratio ( m p / m e) and light-to-Alfvén speed ratio ( c / v A). The present study exploits the GeFi scheme that can break through these limitations to some extent, so larger m p / m e and c / v A can be used. In the simulations presented, the ion Bernstein instability is driven by a proton velocity distribution composed of 10% energetic protons with a shell distribution and 90% relatively cool, background protons with a Maxwellian distribution. The capability of the GeFi code in simulating the ion Bernstein instability is first demonstrated by comparing a GeFi simulation using reduced mass ratio ( m p / m e = 100) and speed ratio ( c / v A = 15) to a corresponding PIC simulation as well as linear dispersion analysis. A realistic speed ratio ( c / v A = 400) and a larger mass ratio ( m p / m e = 400) are then adopted in the GeFi code to explore how the results vary. It is shown that, as the increased m p / m e and c / v A lead to a larger lower hybrid frequency, ion Bernstein waves are excited at more ion cyclotron harmonics, consistent with the general prediction of linear dispersion theory. On the other hand, the GeFi simulations also revealed some interesting features after the instability saturation, which are likely related to nonlinear wave
Massimo, F.; Atzeni, S.; Marocchino, A.
2016-12-01
Architect, a time explicit hybrid code designed to perform quick simulations for electron driven plasma wakefield acceleration, is described. In order to obtain beam quality acceptable for applications, control of the beam-plasma-dynamics is necessary. Particle in Cell (PIC) codes represent the state-of-the-art technique to investigate the underlying physics and possible experimental scenarios; however PIC codes demand the necessity of heavy computational resources. Architect code substantially reduces the need for computational resources by using a hybrid approach: relativistic electron bunches are treated kinetically as in a PIC code and the background plasma as a fluid. Cylindrical symmetry is assumed for the solution of the electromagnetic fields and fluid equations. In this paper both the underlying algorithms as well as a comparison with a fully three dimensional particle in cell code are reported. The comparison highlights the good agreement between the two models up to the weakly non-linear regimes. In highly non-linear regimes the two models only disagree in a localized region, where the plasma electrons expelled by the bunch close up at the end of the first plasma oscillation.
Leyva-Díaz, J C; Poyatos, J M
2015-01-01
A hybrid moving bed biofilm reactor-membrane bioreactor (hybrid MBBR-MBR) system was studied as an alternative solution to conventional activated sludge processes and membrane bioreactors. This paper shows the results obtained from three laboratory-scale wastewater treatment plants working in parallel in the start-up and steady states. The first wastewater treatment plant was a MBR, the second one was a hybrid MBBR-MBR system containing carriers both in anoxic and aerobic zones of the bioreactor (hybrid MBBR-MBRa), and the last one was a hybrid MBBR-MBR system which contained carriers only in the aerobic zone (hybrid MBBR-MBRb). The reactors operated with a hydraulic retention time of 30.40 h. A kinetic study for characterizing heterotrophic biomass was carried out and organic matter and nutrients removals were evaluated. The heterotrophic biomass of the hybrid MBBR-MBRb showed the best kinetic performance in the steady state, with yield coefficient for heterotrophic biomass=0.30246 mg volatile suspended solids per mg chemical oxygen demand, maximum specific growth rate for heterotrophic biomass=0.00308 h(-1) and half-saturation coefficient for organic matter=3.54908 mg O2 L(-1). The removal of organic matter was supported by the kinetic study of heterotrophic biomass.
Drying kinetics of apricot halves in a microwave-hot air hybrid oven
Horuz, Erhan; Bozkurt, Hüseyin; Karataş, Haluk; Maskan, Medeni
2017-01-01
Drying behavior and kinetics of apricot halves were investigated in a microwave-hot air domestic hybrid oven at 120, 150 and 180 W microwave power and 50, 60 and 70 °C air temperature. Drying operation was finished when the moisture content reached to 25% (wet basis) from 77% (w.b). Increase in microwave power and air temperature increased drying rates and reduced drying time. Only falling rate period was observed in drying of apricot halves in hybrid oven. Eleven mathematical models were used for describing the drying kinetics of apricots. Modified logistic model gave the best fitting to the experimental data. The model has never been used to explain drying behavior of any kind of food materials up to now. Fick's second law was used for determination of both effective moisture diffusivity and thermal diffusivity values. Activation energy values of dried apricots were calculated from Arrhenius equation. Those that obtained from effective moisture diffusivity, thermal diffusivity and drying rate constant values ranged from 31.10 to 39.4 kJ/mol, 29.56 to 35.19 kJ/mol, and 26.02 to 32.36 kJ/mol, respectively.
Drying kinetics of apricot halves in a microwave-hot air hybrid oven
Horuz, Erhan; Bozkurt, Hüseyin; Karataş, Haluk; Maskan, Medeni
2017-06-01
Drying behavior and kinetics of apricot halves were investigated in a microwave-hot air domestic hybrid oven at 120, 150 and 180 W microwave power and 50, 60 and 70 °C air temperature. Drying operation was finished when the moisture content reached to 25% (wet basis) from 77% (w.b). Increase in microwave power and air temperature increased drying rates and reduced drying time. Only falling rate period was observed in drying of apricot halves in hybrid oven. Eleven mathematical models were used for describing the drying kinetics of apricots. Modified logistic model gave the best fitting to the experimental data. The model has never been used to explain drying behavior of any kind of food materials up to now. Fick's second law was used for determination of both effective moisture diffusivity and thermal diffusivity values. Activation energy values of dried apricots were calculated from Arrhenius equation. Those that obtained from effective moisture diffusivity, thermal diffusivity and drying rate constant values ranged from 31.10 to 39.4 kJ/mol, 29.56 to 35.19 kJ/mol, and 26.02 to 32.36 kJ/mol, respectively.
Variable Charge State Impurities in Coupled Kinetic Plasma-Kinetic Neutral Transport Simulations
Stotler, D. P.; Hager, R.; Kim, K.; Koskela, T.; Park, G.
2015-11-01
A previous version of the XGC0 neoclassical particle transport code with two fully stripped impurity species was used to study kinetic neoclassical transport in the DIII-D H-mode pedestal. To properly simulate impurities in the scrape-off layer and divertor and to account for radiative cooling, however, the impurity charge state distributions must evolve as the particles are transported into regions of different electron temperatures and densities. To do this, the charge state of each particle in XGC0 is included as a parameter in the list that represents the particle's location in phase space. Impurity ionizations and recombinations are handled with a dedicated collision routine. The associated radiative cooling is accumulated during the process and applied to the electron population later in the time step. The density profiles of the neutral impurities are simulated with the DEGAS 2 neutral transport code and then used as a background for electron impact ionization in XGC0 via a test particle Monte Carlo method analogous to that used for deuterium. This work supported by US DOE contracts DE-AC02-09CH11466.
Kinetic simulation of neutral particle transport in sputtering processes
Trieschmann, Jan; Gallian, Sara; Brinkmann, Ralf Peter; Mussenbrock, Thomas; Ries, Stefan; Bibinov, Nikita; Awakowicz, Peter
2013-09-01
For many physical vapor deposition applications using sputtering processes, knowledge about the detailed spatial and temporal evolution of the involved gas species is of great importance. Modeling of the involved gas dynamic and plasma processes is however challenging, because the operating pressure is typically below 1 Pa. In consequence, only kinetic descriptions are appropriate. In order to approach this problem, the dynamics of sputtered particle transport through a neutral gas background is simulated. For this study, a modified version of the three-dimensional Direct Simulation Monte Carlo (DSMC) code dsmcFoam is utilized. The impact of a transient sputtering wind is investigated in a generic reactor geometry, which may be used for dc Magnetron Sputtering (dcMS), High Power Impulse Magnetron Sputtering (HiPIMS), as well as sputtering in capacitively coupled discharges. In the present work a rarefaction of the background gas is observed. Moreover in pulsed mode the temporal dynamics of the rarefaction and subsequent recovery of the background gas is investigated. This work is supported by the German Research Foundation in the frame of TRR 87.
Coupled simulation of kinetic pedestal growth and MHD ELM crash
Energy Technology Data Exchange (ETDEWEB)
Park, G [Courant Institute of Mathematical Sciences, New York University (United States); Cummings, J [California Institute of Technology (United States); Chang, C S [Courant Institute of Mathematical Sciences, New York University (United States); Podhorszki, N [Univ. California at Davis (United States); Klasky, S [ORNL (United States); Ku, S [Courant Institute of Mathematical Sciences, New York University (United States); Pankin, A [Lehigh Univ. (United States); Samtaney, R [Princeton Plasma Physics Laboratory (United States); Shoshani, A [LBNL (United States); Snyder, P [General Atomics (United States); Strauss, H [Courant Institute of Mathematical Sciences, New York University (United States); Sugiyama, L [MIT (United States)
2007-07-15
Edge pedestal height and the accompanying ELM crash are critical elements of ITER physics yet to be understood and predicted through high performance computing. An entirely self-consistent first principles simulation is being pursued as a long term research goal, and the plan is planned for completion in time for ITER operation. However, a proof-of-principle work has already been established using a computational tool that employs the best first principles physics available at the present time. A kinetic edge equilibrium code XGC0, which can simulate the neoclassically dominant pedestal growth from neutral ionization (using a phenomenological residual turbulence diffusion motion superposed upon the neoclassical particle motion) is coupled to an extended MHD code M3D, which can perform the nonlinear ELM crash. The stability boundary of the pedestal is checked by an ideal MHD linear peeling-ballooning code, which has been validated against many experimental data sets for the large scale (type I) ELMs onset boundary. The coupling workflow and scientific results to be enabled by it are described.
Self-consistent hybrid neoclassical-magnetohydrodynamic simulations of axisymmetric plasmas
Lyons, Brendan Carrick
Neoclassical effects (e.g., conductivity reduction and bootstrap currents) have a profound impact on many magnetohydrodynamic (MHD) instabilities in toroidally-confined plasmas, including tearing modes, edge-localized modes, and resistive wall modes. High-fidelity simulations of such phenomena require a multiphysics code that self-consistently couples the kinetic and fluid models. We review a hybrid formulation from the recent literatureAB that is appropriate for such studies. In particular, the formulation uses a set of time-dependent drift-kinetic equations (DKEs) to advance the non-Maxwellian part of the electron and ion distribution functions (fNM) with linearized Fokker-Planck-Landau collision operators. The form of the DKEs used were derived in a Chapman-Enskog-like fashion, ensuring that fNM carries no density, momentum, or temperature. Rather, these quantities are contained within the background Maxwellian and are evolved by a set of MHD equations which are closed by moments of fNM . We then present two DKE solvers based upon this formulation in axisymmetric toroidal geometries. The Neoclassical Ion-Electron Solver (NIES) solves the steady-state DKEs in the low-collisionality limit. Convergence and benchmark studies are discussed, providing a proof-of-principle that this new formulation can accurately reproduce results from the literature in the limit considered. We then present the DK4D code which evolves the finite-collisionality DKEs time-dependently. Computational methods used and successful benchmarks to other neoclassical models and codes are discussed. Furthermore, we couple DK4D to a reduced, transport-timescale MHD code. The resulting hybrid code is used to simulate the evolution of the current density in a large-aspect-ratio plasma in the presence of several different time-dependent pressure profiles. These simulations demonstrate the self-consistent, dynamic formation of the ohmic and bootstrap currents. In the slowly-evolving plasmas considered
A Robust Method for Handling Low Density Regions in Hybrid Simulations for Collisionless Plasmas
Amano, Takanobu; Shirakawa, Keisuke
2014-01-01
A robust method to handle vacuum and near vacuum regions in hybrid simulations for space and astrophysical plasmas is presented. The conventional hybrid simulation model dealing with kinetic ions and a massless charge-neutralizing electron fluid is known to be susceptible to numerical instability due to divergence of the whistler-mode wave dispersion, as well as division-by-density operation in regions of low density. Consequently, a pure vacuum region is not allowed to exist in the simulation domain unless some ad hoc technique is used. To resolve this difficulty, an alternative way to introduce finite electron inertia effect is proposed. Contrary to the conventional method, the proposed one introduces a correction to the electric field rather than the magnetic field. It is shown that the generalized Ohm's law correctly reduces to Laplace's equation in a vacuum which therefore does not involve any numerical problems. In addition, a variable ion-to-electron mass ratio is introduced to reduce the phase velocit...
Vlasov Simulations of Ionospheric Heating Near Upper Hybrid Resonance
Najmi, A. C.; Eliasson, B. E.; Shao, X.; Milikh, G. M.; Papadopoulos, K.
2014-12-01
It is well-known that high-frequency (HF) heating of the ionosphere can excite field- aligned density striations (FAS) in the ionospheric plasma. Furthermore, in the neighborhood of various resonances, the pump wave can undergo parametric instabilities to produce a variety of electrostatic and electromagnetic waves. We have used a Vlasov simulation with 1-spatial dimension, 2-velocity dimensions, and 2-components of fields, to study the effects of ionospheric heating when the pump frequency is in the vicinity of the upper hybrid resonance, employing parameters currently available at ionospheric heaters such as HAARP. We have found that by seeding theplasma with a FAS of width ~20% of the simulation domain, ~10% depletion, and by applying a spatially uniform HF dipole pump electric field, the pump wave gives rise to a broad spectrum of density fluctuations as well as to upper hybrid and lower hybrid oscillating electric fields. We also observe collisionless bulk-heating of the electrons that varies non-linearly with the amplitude of the pump field.
Thermodynamic Simulation of a Hybrid Pneumatic-Combustion Engine Concept
Directory of Open Access Journals (Sweden)
Yann Chamaillard
2002-03-01
Full Text Available Although internal combustion engines display high overall maximum global efficiencies, this potential cannot be fully exploited in automotive applications: in real conditions, the average engine load (and thus efficiency is quite low and the kinetic energy during a braking phase is lost. This work presents a new hybrid pneumatic-combustion engine and the associated thermodynamic cycles, which is able to store energy in the form of compressed air. This energy can be issued from a braking phase or from a combustion phase at low power. The potential energy from the air tank can then be restored to start the engine, or charge the engine at full load. The regenerative breaking and the suppression of the idling phases could provide an improvement in terms of fuel economy as high as 15% or more if combined with engine downsizing.
Palmroth, Minna; Rami, Vainio; Archer, Martin; Hietala, Heli; Afanasiev, Alexandr; Kempf, Yann; Hoilijoki, Sanni; von Alfthan, Sebastian
2015-04-01
For decades, a certain type of ultra low frequency waves with a period of about 30 seconds have been observed in the Earth's quasi-parallel foreshock. These waves, with a wavelength of about an Earth radius, are compressive and propagate with an average angle of 20 degrees with respect of the interplanetary magnetic field (IMF). The latter property has caused trouble to scientists as the growth rate for the instability causing the waves is maximized along the magnetic field. So far, these waves have been characterized by single or multi-spacecraft methods and 2-dimensional hybrid-PIC simulations, which have not fully reproduced the wave properties. Vlasiator is a newly developed, global hybrid-Vlasov simulation, which solves the six-dimensional phase space utilising the Vlasov equation for protons, while electrons are a charge-neutralising fluid. The outcome of the simulation is a global reproduction of ion-scale physics in a holistic manner where the generation of physical features can be followed in time and their consequences can be quantitatively characterised. Vlasiator produces the ion distribution functions and the related kinetic physics in unprecedented detail, in the global scale magnetospheric scale with a resolution of a couple of hundred kilometres in the ordinary space and 20 km/s in the velocity space. We run Vlasiator under a radial IMF in five dimensions consisting of the three-dimensional velocity space embedded in the ecliptic plane. We observe the generation of the 30-second ULF waves, and characterize their evolution and physical properties in time. We compare the results both to THEMIS observations and to the quasi-linear theory. We find that Vlasiator reproduces the foreshock ULF waves in all reported observational aspects, i.e., they are of the observed size in wavelength and period, they are compressive and propagate obliquely to the IMF. In particular, we discuss the issues related to the long-standing question of oblique propagation.
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.
The kinetics of force-dependent hybridization and strand-peeling of short DNA fragments
Yang, ZhouJie; Yuan, GuoHua; Zhai, WeiLi; Yan, Jie; Chen, Hu
2016-08-01
Deoxyribonucleic acid (DNA) carries the genetic information in all living organisms. It consists of two interwound single-stranded (ss) strands, forming a double-stranded (ds) DNA with a right-handed double-helical conformation. The two strands are held together by highly specific basepairing interactions and are further stabilized by stacking between adjacent basepairs. A transition from a dsDNA to two separated ssDNA is called melting and the reverse transition is called hybridization. Applying a tensile force to a dsDNA can result in a particular type of DNA melting, during which one ssDNA strand is peeled away from the other. In this work, we studied the kinetics of strand-peeling and hybridization of short DNA under tensile forces. Our results show that the force-dependent strand-peeling and hybridization can be described with a simple two-state model. Importantly, detailed analysis of the force-dependent transition rates revealed that the transition state consists of several basepairs dsDNA.
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.
Hybrid Computational Simulation and Study of Terahertz Pulsed Photoconductive Antennas
Emadi, R.; Barani, N.; Safian, R.; Nezhad, A. Zeidaabadi
2016-08-01
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.
Computational simulation of intermingled-fiber hybrid composite behavior
Mital, Subodh K.; Chamis, Christos C.
1992-01-01
Three-dimensional finite-element analysis and a micromechanics based computer code ICAN (Integrated Composite Analyzer) are used to predict the composite properties and microstresses of a unidirectional graphite/epoxy primary composite with varying percentages of S-glass fibers used as hydridizing fibers at a total fiber volume of 0.54. The three-dimensional finite-element model used in the analyses consists of a group of nine fibers, all unidirectional, in a three-by-three unit cell array. There is generally good agreement between the composite properties and microstresses obtained from both methods. The results indicate that the finite-element methods and the micromechanics equations embedded in the ICAN computer code can be used to obtain the properties of intermingled fiber hybrid composites needed for the analysis/design of hybrid composite structures. However, the finite-element model should be big enough to be able to simulate the conditions assumed in the micromechanics equations.
Wind hybrid electrical supply system: behaviour simulation and sizing optimization
Notton, G.; Cristofari, C.; Poggi, P.; Muselli, M.
2001-04-01
Using a global approach, a wind hybrid system operation is simulated and the evolution of several parameters is analysed, such as the wasted energy, the fuel consumption and the role of the wind turbine subsystem in the global production. This analysis shows that all the energies which take part in the system operation are more dependent on the wind turbine size than on the battery storage capacity. A storage of 2 or 3 days is sufficient, because an increase in storage beyond these values does not have a notable impact on the performance of the wind hybrid system. Finally, a cost study is performed to determine the optimal configuration of the system conducive to the lowest cost of electricity production.
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.
Large-scale nanocomposites simulations using hybrid particle/SCFT simulations
Sides, Scott
2009-03-01
Preliminary results from 2D simulations of block copolymer nanocomposites (Phys. Rev. Lett. Vol 96, 250601 (2006) have been performed using a hybrid self-consistent field theory (SCFT) algorithm. While these simulation results showed that the presence of nanoparticles could induce changes in block copolymer morphologies, quantitative agreement with experiments for the particle densities at this transition are not yet possible. A feature missing in the 2D hybrid simulations is the packing behavior of real, three-dimensional spherical particles embedded in lamellar layers or hexagonally packed cylinders formed by linear diblock chains. In order to carry out these hybrid particle/SCFT 3D simulations a new object-oriented SCFT framework has been developed. The object-oriented design enables the hybrid/SCFT simulations to be performed in a framework that is both numerically efficient and sufficiently flexible to incorporate new SCFT models easily, In particular, this new framework will be used to investigate the distribution of particle positions in diblock lamellar layers as function of nanoparticle density to study the interplay of patterning due to diblock domain structure and the chain depletion interaction between spherical particles.
Energy Technology Data Exchange (ETDEWEB)
Pitz, William J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); McNenly, Matt J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Whitesides, Russell [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Mehl, Marco [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Killingsworth, Nick J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Westbrook, Charles K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2015-12-17
Predictive chemical kinetic models are needed to represent next-generation fuel components and their mixtures with conventional gasoline and diesel fuels. These kinetic models will allow the prediction of the effect of alternative fuel blends in CFD simulations of advanced spark-ignition and compression-ignition engines. Enabled by kinetic models, CFD simulations can be used to optimize fuel formulations for advanced combustion engines so that maximum engine efficiency, fossil fuel displacement goals, and low pollutant emission goals can be achieved.
A hybrid algorithm for parallel molecular dynamics simulations
Mangiardi, Chris M
2016-01-01
This article describes an algorithm for hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-ranged 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 AVX and AVX-2 processors as well as Xeon-Phi co-processors.
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.
Kazeroonian, Atefeh; Fröhlich, Fabian; Raue, Andreas; Theis, Fabian J; Hasenauer, Jan
2016-01-01
Gene expression, signal transduction and many other cellular processes are subject to stochastic fluctuations. The analysis of these stochastic chemical kinetics is important for understanding cell-to-cell variability and its functional implications, but it is also challenging. A multitude of exact and approximate descriptions of stochastic chemical kinetics have been developed, however, tools to automatically generate the descriptions and compare their accuracy and computational efficiency are missing. In this manuscript we introduced CERENA, a toolbox for the analysis of stochastic chemical kinetics using Approximations of the Chemical Master Equation solution statistics. CERENA implements stochastic simulation algorithms and the finite state projection for microscopic descriptions of processes, the system size expansion and moment equations for meso- and macroscopic descriptions, as well as the novel conditional moment equations for a hybrid description. This unique collection of descriptions in a single toolbox facilitates the selection of appropriate modeling approaches. Unlike other software packages, the implementation of CERENA is completely general and allows, e.g., for time-dependent propensities and non-mass action kinetics. By providing SBML import, symbolic model generation and simulation using MEX-files, CERENA is user-friendly and computationally efficient. The availability of forward and adjoint sensitivity analyses allows for further studies such as parameter estimation and uncertainty analysis. The MATLAB code implementing CERENA is freely available from http://cerenadevelopers.github.io/CERENA/.
Müller, Michael; Albe, Karsten
2011-01-01
The ordering kinetics in free and supported L10 nanoparticles was studied by means of lattice-based kinetic Monte-Carlo simulations. Starting from a fully disordered particle of Wulff shape, the simulations show that the nucleation of ordered domains is starting quickly on various (100) facets but is retarded in the particle volume due to the lack of vacancies compared with a thin film geometry. If a substrate is present, we do not find significant differences in the ordering behavior. This h...
Utilization of MATLAB in Simulation of Linear Hybrid Circuits
Directory of Open Access Journals (Sweden)
L. Brancik
2003-12-01
Full Text Available In the paper a MATLAB-based method for simulating transientphenomena in linear hybrid circuits containing parts with both lumpedand distributed parameters is presented. Distributed parts of thecircuit are multiconductor transmission lines, which can generally benonuniform, with frequency-dependent parameters, and under nonzeroinitial voltage and/or current distributions. In principle a solutionis formulated using the modified nodal analysis method in the frequencydomain. Subsequently an improved fast method of the numerical inversionof Laplace transforms in the vector or matrix form is applied to obtainsolution in the time domain.
Hybrid multiscale simulation of a mixing-controlled reaction
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Scheibe, Timothy D.; Schuchardt, Karen L.; Agarwal, Khushbu; Chase, Jared M.; Yang, Xiaofan; Palmer, Bruce J.; Tartakovsky, Alexandre M.; Elsethagen, Todd O.; Redden, George D.
2015-09-01
Continuum-scale models have been used to study subsurface flow, transport, and reactions for many years but lack the capability to resolve fine-grained processes. Recently, pore-scale models, which operate at scales of individual soil grains, have been developed to more accurately model and study pore-scale phenomena, such as mineral precipitation and dissolution reactions, microbially-mediated surface reactions, and other complex processes. However, these highly-resolved models are prohibitively expensive for modeling domains of sizes relevant to practical problems. To broaden the utility of pore-scale models for larger domains, we developed a hybrid multiscale model that initially simulates the full domain at the continuum scale and applies a pore-scale model only to areas of high reactivity. Since the location and number of pore-scale model regions in the model varies as the reactions proceed, an adaptive script defines the number and location of pore regions within each continuum iteration and initializes pore-scale simulations from macroscale information. Another script communicates information from the pore-scale simulation results back to the continuum scale. These components provide loose coupling between the pore- and continuum-scale codes into a single hybrid multiscale model implemented within the SWIFT workflow environment. In this paper, we consider an irreversible homogenous bimolecular reaction (two solutes reacting to form a third solute) in a 2D test problem. This paper is focused on the approach used for multiscale coupling between pore- and continuum-scale models, application to a realistic test problem, and implications of the results for predictive simulation of mixing-controlled reactions in porous media. Our results and analysis demonstrate that loose coupling provides a feasible, efficient and scalable approach for multiscale subsurface simulations.
Hopping electron model with geometrical frustration: kinetic Monte Carlo simulations
Terao, Takamichi
2016-09-01
The hopping electron model on the Kagome lattice was investigated by kinetic Monte Carlo simulations, and the non-equilibrium nature of the system was studied. We have numerically confirmed that aging phenomena are present in the autocorrelation function C ({t,tW )} of the electron system on the Kagome lattice, which is a geometrically frustrated lattice without any disorder. The waiting-time distributions p(τ ) of hopping electrons of the system on Kagome lattice has been also studied. It is confirmed that the profile of p (τ ) obtained at lower temperatures obeys the power-law behavior, which is a characteristic feature of continuous time random walk of electrons. These features were also compared with the characteristics of the Coulomb glass model, used as a model of disordered thin films and doped semiconductors. This work represents an advance in the understanding of the dynamics of geometrically frustrated systems and will serve as a basis for further studies of these physical systems.
Janssen, R M J; de Visser, P J; Klapwijk, T M; Baselmans, J J A
2014-01-01
We have measured and compared the response of hybrid NbTiN-Al Microwave Kinetic Inductance Detectors (MKIDs) to changes in bath temperature and illumination by sub-mm radiation. We show that these two stimulants have an equivalent effect on the resonance feature of hybrid MKIDs. We determine an electrical NEP from the measured temperature responsivity, quasiparticle recombination time, superconducting transition temperature and noise spectrum, all of which can be measured in a dark environment. For the two hybrid NbTiN-Al MKIDs studied in detail the electrical NEP is within a factor of two of the optical NEP, which is measured directly using a blackbody source.
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.
A New Hybrid Scheme for Simulations of Highly Collisional RF-Driven Plasmas
Eremin, Denis; Mussenbrock, Thomas
2015-01-01
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 $\\gamma$ mode at the atmospheric pressure or in all discharge simulations for lower pressures. This can lead to exaggerated plasma ...
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.
Proton temperature-anisotropy-driven instabilities in weakly collisional plasmas: Hybrid simulations
Hellinger, Petr
2014-01-01
Kinetic instabilities in weakly collisional, high beta plasmas are investigated using two-dimensional hybrid expanding box simulations with Coulomb collisions modeled through the Langevin equation (corresponding to the Fokker-Planck one). The expansion drives a parallel or perpendicular temperature anisotropy (depending on the orientation of the ambient magnetic field). For the chosen parameters the Coulomb collisions are important with respect to the driver but are not strong enough to keep the system stable with respect to instabilities driven by the proton temperature anisotropy. In the case of the parallel temperature anisotropy the dominant oblique fire hose instability efficiently reduces the anisotropy in a quasilinear manner. In the case of the perpendicular temperature anisotropy the dominant mirror instability generates coherent compressive structures which scatter protons and reduce the temperature anisotropy. For both the cases the instabilities generate temporarily enough wave energy so that the ...
Exact hybrid particle/population simulation of rule-based models of biochemical systems.
Directory of Open Access Journals (Sweden)
Justin S Hogg
2014-04-01
Full Text Available Detailed modeling and simulation of biochemical systems is complicated by the problem of combinatorial complexity, an explosion in the number of species and reactions due to myriad protein-protein interactions and post-translational modifications. Rule-based modeling overcomes this problem by representing molecules as structured objects and encoding their interactions as pattern-based rules. This greatly simplifies the process of model specification, avoiding the tedious and error prone task of manually enumerating all species and reactions that can potentially exist in a system. From a simulation perspective, rule-based models can be expanded algorithmically into fully-enumerated reaction networks and simulated using a variety of network-based simulation methods, such as ordinary differential equations or Gillespie's algorithm, provided that the network is not exceedingly large. Alternatively, rule-based models can be simulated directly using particle-based kinetic Monte Carlo methods. This "network-free" approach produces exact stochastic trajectories with a computational cost that is independent of network size. However, memory and run time costs increase with the number of particles, limiting the size of system that can be feasibly simulated. Here, we present a hybrid particle/population simulation method that combines the best attributes of both the network-based and network-free approaches. The method takes as input a rule-based model and a user-specified subset of species to treat as population variables rather than as particles. The model is then transformed by a process of "partial network expansion" into a dynamically equivalent form that can be simulated using a population-adapted network-free simulator. The transformation method has been implemented within the open-source rule-based modeling platform BioNetGen, and resulting hybrid models can be simulated using the particle-based simulator NFsim. Performance tests show that
Hybrid molecular dynamics simulation for plasma induced damage analysis
Matsukuma, Masaaki
2016-09-01
In order to enable further device size reduction (also known as Moore's law) and improved power performance, the semiconductor industry is introducing new materials and device structures into the semiconductor fabrication process. Materials now include III-V compounds, germanium, cobalt, ruthenium, hafnium, and others. The device structure in both memory and logic has been evolving from planar to three dimensional (3D). One such device is the FinFET, where the transistor gate is a vertical fin made either of silicon, silicon-germanium or germanium. These changes have brought renewed interests in the structural damages caused by energetic ion bombardment of the fin sidewalls which are exposed to the ion flux from the plasma during the fin-strip off step. Better control of the physical damage of the 3D devices requires a better understanding of the damage formation mechanisms on such new materials and structures. In this study, the damage formation processes by ion bombardment have been simulated for Si and Ge substrate by Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid simulations and compared to the results from the classical molecular dynamics (MD) simulations. In our QM/MM simulations, the highly reactive region in which the structural damage is created is simulated with the Density Functional based Tight Binding (DFTB) method and the region remote from the primary region is simulated using classical MD with the Stillinger-Weber and Moliere potentials. The learn on the fly method is also used to reduce the computational load. Hence our QM/MM simulation is much faster than the full QC-MD simulations and the original QM/MM simulations. The amorphous layers profile simulated with QM/MM have obvious differences in their thickness for silicon and germanium substrate. The profile of damaged structure in the germanium substrate is characterized by a deeper tail then in silicon. These traits are also observed in the results from the mass selected ion beam
Hybrid simulation of metal oxide surge-arrester thermal behaviour
Energy Technology Data Exchange (ETDEWEB)
Huang, L.; Raghuveer, M.R. [Manitoba Univ., Winnipeg, MB (Canada). Dept. of Electrical and Computer Engineering
1996-01-01
A finite-difference-based technique for simulating the thermal behaviour of a metal oxide surge arrester (MOSA) was described. The improved hybrid thermal modelling technique was claimed to accurately represent heat-transfer modes. Fin theory was used to represent arrester sheds. The proposed model, which relies on simple measurements at the arrester terminals, yields the temporal variation of temperature in a MOSA in both the axial and radial direction. The thermal behaviour of a MOSA under steady-state and transient conditions can be simulated using such a model under different environmental conditions. The accuracy of the modelling technique was demonstrated experimentally by measurements conducted on an arrester. 15 refs., 7 figs.
Software development infrastructure for the HYBRID modeling and simulation project
Energy Technology Data Exchange (ETDEWEB)
Aaron S. Epiney; Robert A. Kinoshita; Jong Suk Kim; Cristian Rabiti; M. Scott Greenwood
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
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.
A new hybrid-Lagrangian numerical scheme for gyrokinetic simulation of tokamak edge plasma
Energy Technology Data Exchange (ETDEWEB)
Ku, S. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Hager, R. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Chang, C. S. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Kwon, J. M. [National Fusion Research Institute, Republic of Korea; Parker, S. E. [University of Colorado Boulder, USA
2016-06-01
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.
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.
A new hybrid-Lagrangian numerical scheme for gyrokinetic simulation of tokamak edge plasma
Ku, S.; Hager, R.; Chang, C. S.; Kwon, J. M.; Parker, S. E.
2016-06-01
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.
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.
Note on quantitatively correct simulations of the kinetic beam-plasma instability
Lotov, K V; Mesyats, E A; Snytnikov, A V; Vshivkov, V A
2014-01-01
A large number of model particles is shown necessary for quantitatively correct simulations of the kinetic beam-plasma instability with the clouds-in-cells method. The required number of particles scales inversely with the expected growth rate, as in the kinetic regime only a narrow interval of beam velocities is resonant with the wave.
Note on quantitatively correct simulations of the kinetic beam-plasma instability
Energy Technology Data Exchange (ETDEWEB)
Lotov, K. V.; Timofeev, I. V. [Budker Institute of Nuclear Physics SB RAS, 630090 Novosibirsk (Russian Federation); Novosibirsk State University, 630090 Novosibirsk (Russian Federation); Mesyats, E. A.; Snytnikov, A. V.; Vshivkov, V. A. [Institute of Computational Mathematics and Mathematical Geophysics SB RAS, 630090 Novosibirsk (Russian Federation)
2015-02-15
A large number of model particles are shown necessary for quantitatively correct simulations of the kinetic beam-plasma instability with the clouds-in-cells method. The required number of particles scales inversely with the expected growth rate, as only a narrow interval of beam velocities is resonant with the wave in the kinetic regime.
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.
Malkov, Ewgenij A.; Poleshkin, Sergey O.; Kudryavtsev, Alexey N.; Shershnev, Anton A.
2016-10-01
The paper presents the software implementation of the Boltzmann equation solver based on the deterministic finite-difference method. The solver allows one to carry out parallel computations of rarefied flows on a hybrid computational cluster with arbitrary number of central processor units (CPU) and graphical processor units (GPU). Employment of GPUs leads to a significant acceleration of the computations, which enables us to simulate two-dimensional flows with high resolution in a reasonable time. The developed numerical code was validated by comparing the obtained solutions with the Direct Simulation Monte Carlo (DSMC) data. For this purpose the supersonic flow past a flat plate at zero angle of attack is used as a test case.
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 Fast Hybrid Approach to Air Shower Simulations and Applications
Drescher, H J; Bleicher, M; Reiter, M; Soff, S; Stöcker, H; Stoecker, Horst
2003-01-01
The SENECA model, a new hybrid approach to air shower simulations, is presented. It combines the use of efficient cascade equations in the energy range where a shower can be treated as one-dimensional, with a traditional Monte Carlo method which traces individual particles. This allows one to reproduce natural fluctuations of individual showers as well as the lateral spread of low energy particles. The model is quite efficient in computation time. As an application of the new approach, the influence of the low energy hadronic models on shower properties for AUGER energies is studied. We conclude that these models have a significant impact on the tails of lateral distribution functions, and deserve therefore more attention.
Hybrid method of solution applied to simulation of pulse chromatography
Directory of Open Access Journals (Sweden)
M. A. Cremasco
2009-06-01
Full Text Available In this communication, the method proposed by Cremasco et al. (2003 is applied to predict single and low concentration pulse chromatography. In previous work, a general rate model was presented to describe the breakthrough curve, where a hybrid solution was proposed for the linear adsorption. The liquid phase concentration inside the particle was found analytically and related with the bed liquid phase through Duhamel's Theorem, while the bulk-phase equation was solved by a numerical method. In this paper, this method is applied to describe pulse chromatography of solutes that present linear adsorption isotherms. The simulated results of pulse chromatography are compared with experimental ones for aromatic amino acid experiments from literature.
Perspective: Theory and simulation of hybrid halide perovskites
Whalley, Lucy D.; Frost, Jarvist M.; Jung, Young-Kwang; Walsh, Aron
2017-06-01
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modeling. Such "plastic crystals" feature dynamic processes across multiple length and time scales. These include the following: (i) transport of slow ions and fast electrons; (ii) highly anharmonic lattice dynamics with short phonon lifetimes; (iii) local symmetry breaking of the average crystallographic space group; (iv) strong relativistic (spin-orbit coupling) effects on the electronic band structure; and (v) thermodynamic metastability and rapid chemical breakdown. These issues, which affect the operation of solar cells, are outlined in this perspective. We also discuss general guidelines for performing quantitative and predictive simulations of these materials, which are relevant to metal-organic frameworks and other hybrid semiconducting, dielectric and ferroelectric compounds.
Multiscale GasKinetics/Particle (MGP) Simulation for Rocket Plume/Lunar Dust Interactions Project
National Aeronautics and Space Administration — A Multiscale GasKinetic/Particle (MGP) computational method is proposed to simulate the plume-crater-interaction/dust-impingement(PCIDI) problem. The MGP method...
A Hybrid Flight Control for a Simulated Raptor-30 V2 Helicopter
Directory of Open Access Journals (Sweden)
Arbab Nighat Khizer
2015-04-01
Full Text Available 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?s 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.
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
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.
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.
Continuum Kinetic and Multi-Fluid Simulations of Classical Sheaths
Cagas, Petr; Juno, James; Srinivasan, Bhuvana
2016-01-01
The kinetic study of plasma sheaths is critical, among other things, to understand the deposition of heat on walls, the effect of sputtering, and contamination of the plasma with detrimental impurities. The plasma sheath also provides a boundary condition and can often have a significant global impact on the bulk plasma. In this paper, kinetic studies of classical sheaths are performed with the continuum code, Gkeyll, that directly solves the Vlasov-Poisson/Maxwell equations. The code uses a novel version of the finite-element discontinuous Galerkin (DG) scheme that conserves energy in the continuous-time limit. The electrostatic field is computed using the Poisson equation. Ionization and scattering collisions are included, however, surface effects are neglected. The aim of this work is to introduce the continuum-kinetic method and compare its results to those obtained from an already established finite-volume multi-fluid model also implemented in Gkeyll. Novel boundary conditions on the fluids allow the she...
Müller, Michael
2011-01-01
Summary The ordering kinetics in free and supported L10 nanoparticles was studied by means of lattice-based kinetic Monte-Carlo simulations. Starting from a fully disordered particle of Wulff shape, the simulations show that the nucleation of ordered domains is starting quickly on various (100) facets but is retarded in the particle volume due to the lack of vacancies compared with a thin film geometry. If a substrate is present, we do not find significant differences in the ordering behavior. This holds true, even if we impose a massively increased thermodynamic driving force for interface segregation, because the nucleation of ordered domains on free facets is significantly faster than the bulk diffusion of the segregating species to the interface. In cases where wetting of the substrate or surface facetting occurs, we find that diffusional atomic motion on the surface goes along with an enhanced long-range order. PMID:21977414
DEFF Research Database (Denmark)
Costa, Rafael S.; Machado, Daniel; Rocha, Isabel
2010-01-01
, represent nowadays the limiting factor in the construction of such models. In this study, we compare four alternative modeling approaches based on Michaelis–Menten kinetics for the bi-molecular reactions and different types of simplified rate equations for the remaining reactions (generalized mass action...... using the hybrid model composed of Michaelis–Menten and the approximate lin-log kinetics indicate that this is a possible suitable approach to model complex large-scale networks where the exact rate laws are unknown....
Hall, Damien; Zhao, Ran; So, Masatomo; Adachi, Masayuki; Rivas, Germán; Carver, John A; Goto, Yuji
2016-10-01
We examine the phenomenon of variability in the kinetics of amyloid formation and detail methods for its simulation, identification and analysis. Simulated data, reflecting intrinsic variability, were produced using rate constants, randomly sampled from a pre-defined distribution, as parameters in an irreversible nucleation-growth kinetic model. Simulated kinetic traces were reduced in complexity through description in terms of three characteristic parameters. Practical methods for assessing convergence of the reduced parameter distributions were introduced and a bootstrap procedure was applied to determine convergence for different levels of intrinsic variation. Statistical methods for assessing the significance of shifts in parameter distributions, relating to either change in parameter mean or distribution shape, were tested. Robust methods for analyzing and interpreting kinetic data possessing significant intrinsic variance will allow greater scrutiny of the effects of anti-amyloid compounds in drug trials.
The Fluid-Kinetic Particle-in-Cell Solver for Plasma Simulations
Markidis, Stefano; Lapenta, Giovanni; Ronnmark, Kjell; Hamrin, Maria; Meliani, Zakaria; Laure, Erwin
2013-01-01
A new method that solves concurrently the multi-fluid and Maxwell's equations has been developed for plasma simulations. By calculating the stress tensor in the multi-fluid momentum equation by means of computational particles moving in a self-consistent electromagnetic field, the kinetic effects are retained while solving the multi-fluid equations. The Maxwell's and multi-fluid equations are discretized implicitly in time enabling kinetic simulations over time scales typical of the fluid simulations. The fluid-kinetic Particle-in-Cell solver has been implemented in a three-dimensional electromagnetic code, and tested against the ion cyclotron resonance and magnetic reconnection problems. The new method is a promising approach for coupling fluid and kinetic methods in a unified framework.
Bünemann, H
1982-11-25
The accessibility of immobilized DNA has been shown to depend more crucially on the method of immobilization than on the type of support used for fixation. When sonicated denatured DNA is coupled via diazotization or via cyanogen bromide reaction to solid Sephadex G-25 and Cellex 410 or to macroporous Sephacryl S-500 and Sepharose C1-6B its accessibility varies from 100 to 24 percent. Generally the loss of accessibility is linked to a depression of the melting temperature of DNA helices formed on the support. This correlation shows a characteristic course for a particular coupling method. DNA coupled under denaturing conditions may become totally inaccessible when only 3 percent of its bases are involved in the covalent linkage. Kinetic experiments with sonicated E.coli DNA have shown that the rate constants for renaturation or hybridization reactions are very similar for DNA immobilized by different methods to solid or macroporous supports. Generally the second order rate constant for a heterogeneous reaction (between mobile and immobilized DNA) is about one order of magnitude smaller than that of the analogous homogeneous reaction (in solution).
Quantum Simulations of Solvated Biomolecules Using Hybrid Methods
Hodak, Miroslav
2009-03-01
One of the most important challenges in quantum simulations on biomolecules is efficient and accurate inclusion of the solvent, because the solvent atoms usually outnumber those in the biomolecule of interest. We have developed a hybrid method that allows for explicit quantum-mechanical treatment of the solvent at low computational cost. In this method, Kohn-Sham (KS) density functional theory (DFT) is combined with an orbital-free (OF) DFT. Kohn-Sham (KS) DFT is used to describe the biomolecule and its first solvation shells, while the orbital-free (OF) DFT is employed for the rest of the solvent. The OF part is fully O(N) and capable of handling 10^5 solvent molecules on current parallel supercomputers, while taking only ˜ 10 % of the total time. The compatibility between the KS and OF DFT methods enables seamless integration between the two. In particular, the flow of solvent molecules across the KS/OF interface is allowed and the total energy is conserved. As the first large-scale applications, the hybrid method has been used to investigate the binding of copper ions to proteins involved in prion (PrP) and Parkinson's diseases. Our results for the PrP, which causes mad cow disease when misfolded, resolve a contradiction found in experiments, in which a stronger binding mode is replaced by a weaker one when concentration of copper ions is increased, and show how it can act as a copper buffer. Furthermore, incorporation of copper stabilizes the structure of the full-length PrP, suggesting its protective role in prion diseases. For alpha-synuclein, a Parkinson's disease (PD) protein, we show that Cu binding modifies the protein structurally, making it more susceptible to misfolding -- an initial step in the onset of PD. In collaboration with W. Lu, F. Rose and J. Bernholc.
Energy Technology Data Exchange (ETDEWEB)
Wang, Quan-De [College of Chemistry, Sichuan University, Chengdu (China); Wang, Jing-Bo; Li, Juan-Qin; Tan, Ning-Xin; Li, Xiang-Yuan [College of Chemical Engineering, Sichuan University, Chengdu (China)
2011-02-15
The initiation mechanisms and kinetics of pyrolysis and combustion of n-dodecane are investigated by using the reactive molecular dynamics (ReaxFF MD) simulation and chemical kinetic modeling. From ReaxFF MD simulations, we find the initiation mechanisms of pyrolysis of n-dodecane are mainly through two pathways, (1) the cleavage of C-C bond to form smaller hydrocarbon radicals, and (2) the dehydrogenation reaction to form an H radical and the corresponding n-C{sub 12}H{sub 25} radical. Another pathway is the H-abstraction reactions by small radicals including H, CH{sub 3}, and C{sub 2}H{sub 5}, which are the products after the initiation reaction of n-dodecane pyrolysis. ReaxFF MD simulations lead to reasonable Arrhenius parameters compared with experimental results based on first-order kinetic analysis of n-dodecane pyrolysis. The density/pressure effects on the pyrolysis of n-dodecane are also analyzed. By appropriate mapping of the length and time from macroscopic kinetic modeling to ReaxFF MD, a simple comparison of the conversion of n-dodecane from ReaxFF MD simulations and that from kinetic modeling is performed. In addition, the oxidation of n-dodecane is studied by ReaxFF MD simulations. We find that formaldehyde molecule is an important intermediate in the oxidation of n-dodecane, which has been confirmed by kinetic modeling, and ReaxFF leads to reasonable reaction pathways for the oxidation of n-dodecane. These results indicate that ReaxFF MD simulations can give an atomistic description of the initiation mechanism and product distributions of pyrolysis and combustion for hydrocarbon fuels, and can be further used to provide molecular based robust kinetic reaction mechanism for chemical kinetic modeling of hydrocarbon fuels. (author)
Verma, Abhishek Kumar; Alamatsaz, Arghavan; Venkattraman, Ayyaswamy
2017-10-01
This study presents benchmark comparisons between continuum and kinetic simulations of argon microplasmas operating in the direct current and microwave regimes. Kinetic simulations using the particle-in-cell with Monte Carlo collisions (PIC-MCC) method and continuum simulations using the full-momentum equation for both ions and electrons are performed at various operating conditions in order to study the influence of product of pressure and gap size, pd (for a given gap size), influence of gap size (for a given value of pd) and operating frequency. It is shown that using the electron energy distribution function (EEDF) predicted by zero-dimensional Boltzmann solvers (such as BOLSIG+) in continuum simulations of direct current microplasmas leads to a significant under-prediction of plasma number densities with continuum simulations based on the Maxwellian EEDF performing better particularly for higher values of pd. The discrepancy between kinetic and continuum simulations is attributed to the presence of hot electrons created as a result of secondary emission and subsequent acceleration in the sheath. On the other hand, simulations performed for argon microwave microplasmas operating at 0.5 GHz, 0.8 GHz, 2 GHz and 4 GHz demonstrated that continuum simulations performed using the rate constants from BOLSIG+ showed excellent agreement with kinetic simulations for the plasma density profiles in spite of over-predicting the voltage/power required to achieve a given plasma density.
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.
Collisionless Spectral Kinetic Simulation of Ideal Multipole Resonance Probe
Gong, Junbo; Wilczek, Sebastian; Szeremley, Daniel; Oberrath, Jens; Eremin, Denis; Dobrygin, Wladislaw; Schilling, Christian; Friedrichs, Michael; Brinkmann, Ralf Peter
2016-09-01
Active Plasma Resonance Spectroscopy denotes a class of industry-compatible plasma diagnostic methods which utilize the natural ability of plasmas to resonate on or near the electron plasma frequency ωpe. One particular realization of APRS with a high degree of geometric and electric symmetry is the Multipole Resonance Probe (MRP). The Ideal MRP(IMRP) is an even more symmetric idealization which is suited for theoretical investigations. In this work, a spectral kinetic scheme is presented to investigate the behavior of the IMRP in the low pressure regime. However, due to the velocity difference, electrons are treated as particles whereas ions are only considered as stationary background. In the scheme, the particle pusher integrates the equations of motion for the studied particles, the Poisson solver determines the electric field at each particle position. The proposed method overcomes the limitation of the cold plasma model and covers kinetic effects like collisionless damping.
Simulations of the anisotropic kinetic and magnetic alpha effects
Brandenburg, A
2007-01-01
The validity of a closure called the minimal tau approximation (MTA), is tested in the context of dynamo theory, wherein triple correlations are assumed to provide relaxation of the turbulent electromotive force. Under MTA, the alpha effect in mean field dynamo theory becomes proportional to a relaxation time scale multiplied by the difference between kinetic and current helicities. It is shown that the value of the relaxation time is positive and, in units of the turnover time at the forcing wavenumber, it is of the order of unity. It is quenched by the magnetic field -- roughly independently of the magnetic Reynolds number. However, this independence becomes uncertain at large magnetic Reynolds number. Kinetic and current helicities are shown to be dominated by large scale properties of the flow.
Anaerobic Digestion of Buffalo Dung: Simulation of Process Kinetics
Directory of Open Access Journals (Sweden)
Abdul Razaque Sahito
2015-01-01
Full Text Available 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
1995-05-01
A HYBRID ANALYTICAL/ SIMULATION MODELING APPROACH FOR PLANNING AND OPTIMIZING MASS TACTICAL AIRBORNE OPERATIONS by DAVID DOUGLAS BRIGGS M.S.B.A...COVERED MAY 1995 TECHNICAL REPORT THESIS 4. TITLE AND SUBTITLE 5. FUNDING NUMBERS A HYBRID ANALYTICAL SIMULATION MODELING APPROACH FOR PLANNING AND...are present. Thus, simulation modeling presents itself as an excellent alternate tool for planning because it allows for the modeling of highly complex
Energy Technology Data Exchange (ETDEWEB)
Janssen, R. M. J., E-mail: r.m.j.janssen@tudelft.nl [Kavli Institute of Nanoscience, Faculty of Applied Sciences, Delft University of Technology, Lorentzweg 1, 2628CJ Delft (Netherlands); Endo, A. [Kavli Institute of Nanoscience, Faculty of Applied Sciences, Delft University of Technology, Lorentzweg 1, 2628CJ Delft (Netherlands); Department of Microelectronics, Faculty of Electrical Engineering, Mathematics and Computer Science (EEMCS), Delft University of Technology, Mekelweg 4, 2628 CD Delft (Netherlands); Visser, P. J. de [Kavli Institute of Nanoscience, Faculty of Applied Sciences, Delft University of Technology, Lorentzweg 1, 2628CJ Delft (Netherlands); SRON Netherlands Institute for Space Research, Sorbonnelaan 2, 3584CA Utrecht (Netherlands); Klapwijk, T. M. [Kavli Institute of Nanoscience, Faculty of Applied Sciences, Delft University of Technology, Lorentzweg 1, 2628CJ Delft (Netherlands); Physics Department, Moscow State Pedagogical University, Moscow 119991 (Russian Federation); Baselmans, J. J. A. [SRON Netherlands Institute for Space Research, Sorbonnelaan 2, 3584CA Utrecht (Netherlands)
2014-11-10
We have measured and compared the response of hybrid NbTiN-Al Microwave Kinetic Inductance Detectors (MKIDs) to changes in bath temperature and illumination by sub-mm radiation. We show that these two stimulants have an equivalent effect on the resonance feature of hybrid MKIDs. We determine an electrical noise equivalent power (NEP) from the measured temperature responsivity, quasiparticle recombination time, superconducting transition temperature, and noise spectrum, all of which can be measured in a dark environment. For the two hybrid NbTiN-Al MKIDs studied in detail, the electrical NEP is within a factor of two of the optical NEP, which is measured directly using a blackbody source.
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.
Modeling and simulation of a hybrid ship power system
Doktorcik, Christopher J.
2011-12-01
Optimizing the performance of naval ship power systems requires integrated design and coordination of the respective subsystems (sources, converters, and loads). A significant challenge in the system-level integration is solving the Power Management Control Problem (PMCP). The PMCP entails deciding on subsystem power usages for achieving a trade-off between the error in tracking a desired position/velocity profile, minimizing fuel consumption, and ensuring stable system operation, while at the same time meeting performance limitations of each subsystem. As such, the PMCP naturally arises at a supervisory level of a ship's operation. In this research, several critical steps toward the solution of the PMCP for surface ships have been undertaken. First, new behavioral models have been developed for gas turbine engines, wound rotor synchronous machines, DC super-capacitors, induction machines, and ship propulsion systems. Conventional models describe system inputs and outputs in terms of physical variables such as voltage, current, torque, and force. In contrast, the behavioral models developed herein express system inputs and outputs in terms of power whenever possible. Additionally, the models have been configured to form a hybrid system-level power model (HSPM) of a proposed ship electrical architecture. Lastly, several simulation studies have been completed to expose the capabilities and limitations of the HSPM.
Broadband ground-motion simulation using a hybrid approach
Graves, R.W.; Pitarka, A.
2010-01-01
This paper describes refinements to the hybrid broadband ground-motion simulation methodology of Graves and Pitarka (2004), which combines a deterministic approach at low frequencies (f 1 Hz). In our approach, fault rupture is represented kinematically and incorporates spatial heterogeneity in slip, rupture speed, and rise time. The prescribed slip distribution is constrained to follow an inverse wavenumber-squared fall-off and the average rupture speed is set at 80% of the local shear-wave velocity, which is then adjusted such that the rupture propagates faster in regions of high slip and slower in regions of low slip. We use a Kostrov-like slip-rate function having a rise time proportional to the square root of slip, with the average rise time across the entire fault constrained empirically. Recent observations from large surface rupturing earthquakes indicate a reduction of rupture propagation speed and lengthening of rise time in the near surface, which we model by applying a 70% reduction of the rupture speed and increasing the rise time by a factor of 2 in a zone extending from the surface to a depth of 5 km. We demonstrate the fidelity of the technique by modeling the strong-motion recordings from the Imperial Valley, Loma Prieta, Landers, and Northridge earthquakes.
Rudzinski, Joseph F; Bereau, Tristan
2016-01-01
Molecular simulations can provide microscopic insight into the physical and chemical driving forces of complex molecular processes. Despite continued advancement of simulation methodology, model errors may lead to inconsistencies between simulated and reference (e.g., from experiments or higher-level simulations) observables. To bound the microscopic information generated by computer simulations within reference measurements, we propose a method that reweights the microscopic transitions of the system to improve consistency with a set of coarse kinetic observables. The method employs the well-developed Markov state modeling framework to efficiently link microscopic dynamics with long-time scale constraints, thereby consistently addressing a wide range of time scales. To emphasize the robustness of the method, we consider two distinct coarse-grained models with significant kinetic inconsistencies. When applied to the simulated conformational dynamics of small peptides, the reweighting procedure systematically ...
Dynamic simulation and optimal control strategy for a parallel hybrid hydraulic excavator
Institute of Scientific and Technical Information of China (English)
Xiao LIN; Shuang-xia PAN; Dong-yun WANG
2008-01-01
The primary focus of this study is to investigate the control strategies of a hybrid system used in hydraulic excavators. First, the structure and evaluation target of hybrid hydraulic excavators are analyzed. Then the dynamic system model including batteries, motor and engine is built as the simulation environment to obtain control results. A so-called multi-work-point dynamic control strategy, which has both closed-loop speed PI (proportion integral) control and direct torque control, is proposed and studied in the simulation model. Simulation results indicate that the hybrid system with this strategy can meet the power demand and achieve better system stability and higher fuel efficiency.
Energy Technology Data Exchange (ETDEWEB)
Blazquez, J.S.; Millan, M.; Conde, C.F.; Conde, A. [Departamento de Fisica de la Materia Condensada, Universidad de Sevilla-ICMSE, P.O. Box 1065, 41080 Sevilla (Spain)
2010-05-15
Nanocrystallization kinetics is analyzed in the frame of instantaneous growth approximation, which implies that the time required for a crystallite to reach its final size is negligible with respect to the time required for the nanocrystallization process. This approach strongly simplifies the kinetic analysis and allows us to obtain the nucleation rate from both isothermal and non-isothermal nanocrystallization processes. Moreover, as no constraining mechanism is considered but the absence of growth, the results could be discussed in the frame of Johnson-Mehl-Avrami-Kolmogorov theory with a growth index equal to zero. Cellular automata simulations are in agreement with the observed kinetics and microstructure. (Abstract Copyright [2010], Wiley Periodicals, Inc.)
Energy Technology Data Exchange (ETDEWEB)
Mansur, Herman S., E-mail: hmansur@demet.ufmg.br [Department of Metallurgical and Materials Engineering, Laboratory of Biomaterials and Tissue Engineering, Federal University of Minas Gerais (Brazil); Costa, Hermes S. [Department of Materials Engineering, CEFET-MG (Brazil); Mansur, Alexandra A.P.; Pereira, Marivalda [Department of Metallurgical and Materials Engineering, Laboratory of Biomaterials and Tissue Engineering, Federal University of Minas Gerais (Brazil)
2012-04-01
In the present study it is reported the synthesis, characterization and subsequent degradation performance of organic-inorganic hybrid systems chemically modified by bi-functional crosslinker (glutaraldehyde, GA). The hybrids were prepared by combining 70% poly (vinyl alcohol) and 30% bioactive glass (58SiO{sub 2}-33CaO-9P{sub 2}O{sub 5}, BaG) via sol-gel route using foaming-casting method producing different macroporous tri-dimensional scaffolds depending on the degree of network crosslinking. The in vitro degradation kinetics was evaluated by measuring the mass loss upon soaking into de-ionized water at 37 Degree-Sign C for up to 21 days and different mathematical models were tested. The PVA/BaG hybrids scaffolds properties 'as-synthesized' and after the degradation process were extensively characterized by Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), mechanical compressing tests and X-ray Micro-computed Tomography analysis ({mu}CT). The results have clearly shown the effectiveness of tailoring the PVA/BaG hybrids properties and degradation kinetics mechanisms by chemically engineering the structure at nano-order level using different concentrations of the crosslinker. Moreover, these hybrid crosslinked nanostructures have shown 3D hierarchical pore size with interconnected architecture within the range of 10-450 {mu}m for potential use in the field of bone regenerative medicine. Highlights: Black-Right-Pointing-Pointer Hybrid scaffolds 70% polyvinyl alcohol-30%/bioactive glass (58SiO{sub 2}-33CaO-9P{sub 2}O{sub 5}). Black-Right-Pointing-Pointer 3D-Macropore nanostructure engineered by covalent chemical crosslinker. Black-Right-Pointing-Pointer Pore size distribution and mechanical properties comparable to cancellous bone. Black-Right-Pointing-Pointer Analysis of degradation kinetics and mechanism using five mathematical models. Black-Right-Pointing-Pointer hybrid potentially appropriate for bone tissue
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.
Particle-in-cell Simulations with Kinetic Electrons
Energy Technology Data Exchange (ETDEWEB)
J.L.V. Lewandowski
2004-02-12
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.
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.
A Numerical Approach for Hybrid Simulation of Power System Dynamics Considering Extreme Icing Events
DEFF Research Database (Denmark)
Chen, Lizheng; Zhang, Hengxu; Wu, Qiuwei
2017-01-01
The global climate change leads to more extreme meteorological conditions such as icing weather, which have caused great losses to power systems. Comprehensive simulation tools are required to enhance the capability of power system risk assessment under extreme weather conditions. A hybrid...... numerical simulation scheme integrating icing weather events with power system dynamics is proposed to extend power system numerical simulation. A technique is developed to efficiently simulate the interaction of slow dynamics of weather events and fast dynamics of power systems. An extended package for PSS....../E enabling hybrid simulation of icing event and power system disturbance is developed, based on which a hybrid simulation platform is established. Numerical studies show that the functionality of power system simulation is greatly extended by taking into account the icing weather events....
Directory of Open Access Journals (Sweden)
Gizzatkulov Nail M
2010-08-01
Full Text Available Abstract Background Systems biology research and applications require creation, validation, extensive usage of mathematical models and visualization of simulation results by end-users. Our goal is to develop novel method for visualization of simulation results and implement it in simulation software package equipped with the sophisticated mathematical and computational techniques for model development, verification and parameter fitting. Results We present mathematical simulation workbench DBSolve Optimum which is significantly improved and extended successor of well known simulation software DBSolve5. Concept of "dynamic visualization" of simulation results has been developed and implemented in DBSolve Optimum. In framework of the concept graphical objects representing metabolite concentrations and reactions change their volume and shape in accordance to simulation results. This technique is applied to visualize both kinetic response of the model and dependence of its steady state on parameter. The use of the dynamic visualization is illustrated with kinetic model of the Krebs cycle. Conclusion DBSolve Optimum is a user friendly simulation software package that enables to simplify the construction, verification, analysis and visualization of kinetic models. Dynamic visualization tool implemented in the software allows user to animate simulation results and, thereby, present them in more comprehensible mode. DBSolve Optimum and built-in dynamic visualization module is free for both academic and commercial use. It can be downloaded directly from http://www.insysbio.ru.
Simulation with animation: microscopic growth kinetics of Si(001) homoepitaxy
Energy Technology Data Exchange (ETDEWEB)
Wilby, M.R.; Clarke, S.; Vvedensky, D.D. (Blackett Lab. and Interdisciplinary Research Centre for Semiconductor Materials, Imperial Coll., London (UK)); Ricketts, M.W. (IBM UK Scientific Centre, Winchester, Hampshire (UK))
1991-05-01
We present a description of the use of animation applied to simulation studies of molecular beam epitaxy. The animations generated are transfered to domestic video, which allows them to be used as demonstration and teaching tools. The major advantage gained from animation is the introduction of a temporal dimension when analysing the simulation. This allows the easy examination of fluctuations, where the enormity of the data produced usually forces the monitoring of only averaged quantities. (orig.).
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)
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.
Monte Carlo Simulation of Dosimetric Parameters for HYBRID PdI Source in Brachytherapy
Institute of Scientific and Technical Information of China (English)
无
2011-01-01
A novel brachytherapy source model, ADVANTAGE HYBRID PdI, has been designed by CIAE For treatment of cancer. In this project, the purpose of this study is to obtain the dosimetric parameters of HYBRID PdI source. The Monte Carlo simulation
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.
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
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.
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...
Improving the kinetics from molecular simulations using biased Markov state models
Rudzinski, Joseph F.; Kremer, Kurt; Bereau, Tristan
Molecular simulations can provide microscopic insight into the physical and chemical driving forces of complex molecular processes. Despite continued advancement of simulation methodology, model errors may lead to inconsistencies between simulated and experimentally-measured observables. This work presents a robust and systematic framework for reweighting the ensemble of dynamical paths sampled in a molecular simulation in order to ensure consistency with a set of given kinetic observables. The method employs the well-developed Markov state modeling framework in order to efficiently treat simulated dynamical paths. We demonstrate that, for two distinct coarse-grained peptide models, biasing the Markov state model to reproduce a small number of reference kinetic constraints significantly improves the dynamical properties of the model, while simultaneously refining the static equilibrium properties.
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...
Nonlinear kinetic modeling and simulations of Raman scattering in a two-dimensional geometry
Directory of Open Access Journals (Sweden)
Bénisti Didier
2013-11-01
Full Text Available In this paper, we present our nonlinear kinetic modeling of stimulated Raman scattering (SRS by the means of envelope equations, whose coefficients have been derived using a mixture of perturbative and adiabatic calculations. First examples of the numerical resolution of these envelope equations in a two-dimensional homogeneous plasma are given, and the results are compared against those of particle-in-cell (PIC simulations. These preliminary comparisons are encouraging since our envelope code provides threshold intensities consistent with those of PIC simulations while requiring computational resources reduced by 4 to 5 orders of magnitude compared to full-kinetic codes.
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.
Xu, Shicai; Zhan, Jian; Man, Baoyuan; Jiang, Shouzhen; Yue, Weiwei; Gao, Shoubao; Guo, Chengang; Liu, Hanping; Li, Zhenhua; Wang, Jihua; Zhou, Yaoqi
2017-03-01
Reliable determination of binding kinetics and affinity of DNA hybridization and single-base mismatches plays an essential role in systems biology, personalized and precision medicine. The standard tools are optical-based sensors that are difficult to operate in low cost and to miniaturize for high-throughput measurement. Biosensors based on nanowire field-effect transistors have been developed, but reliable and cost-effective fabrication remains a challenge. Here, we demonstrate that a graphene single-crystal domain patterned into multiple channels can measure time- and concentration-dependent DNA hybridization kinetics and affinity reliably and sensitively, with a detection limit of 10 pM for DNA. It can distinguish single-base mutations quantitatively in real time. An analytical model is developed to estimate probe density, efficiency of hybridization and the maximum sensor response. The results suggest a promising future for cost-effective, high-throughput screening of drug candidates, genetic variations and disease biomarkers by using an integrated, miniaturized, all-electrical multiplexed, graphene-based DNA array.
Xu, Shicai; Zhan, Jian; Man, Baoyuan; Jiang, Shouzhen; Yue, Weiwei; Gao, Shoubao; Guo, Chengang; Liu, Hanping; Li, Zhenhua; Wang, Jihua; Zhou, Yaoqi
2017-01-01
Reliable determination of binding kinetics and affinity of DNA hybridization and single-base mismatches plays an essential role in systems biology, personalized and precision medicine. The standard tools are optical-based sensors that are difficult to operate in low cost and to miniaturize for high-throughput measurement. Biosensors based on nanowire field-effect transistors have been developed, but reliable and cost-effective fabrication remains a challenge. Here, we demonstrate that a graphene single-crystal domain patterned into multiple channels can measure time- and concentration-dependent DNA hybridization kinetics and affinity reliably and sensitively, with a detection limit of 10 pM for DNA. It can distinguish single-base mutations quantitatively in real time. An analytical model is developed to estimate probe density, efficiency of hybridization and the maximum sensor response. The results suggest a promising future for cost-effective, high-throughput screening of drug candidates, genetic variations and disease biomarkers by using an integrated, miniaturized, all-electrical multiplexed, graphene-based DNA array. PMID:28322227
Marchetti, Luca; Priami, Corrado; Thanh, Vo Hong
2016-07-01
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.
Energy Technology Data Exchange (ETDEWEB)
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.
Theory and hybrid simulations of the radial evolution of the solar wind turbulence
Comisel, Horia; Narita, Yasuhito; Motschmann, Uwe
2016-04-01
Solar wind turbulence in the inner heliosphere is believed to evolve in the radial direction away from the Sun driven by various nonlinear processes. When a perturbative treatment is applicable, plasma fluctuations evolve along the dispersion relations while the frequencies deviate from the normal-mode frequency by exciting non-normal modes or sideband waves. Direct numerical simulations of magnetized plasma at the scale of ion gyro-radius or smaller using the hybrid code AIKEF show smooth transitions and evolutions into nonlinear stage with sideband wave excitations. The evolution profile of linear and nonlinear modes as well as the intrinsic nature of wave vector anisotropy can be unambiguously classified according to the values of ion plasma beta. By using a mapping based on a one-dimensional solar wind expansion model, the resulting ion kinetic scale turbulence is related to the solar distance from the Sun. We find that the relevant normal modes such as ion cyclotron and Bernstein mode will occur first at radial distance of about 0.2-0.3 AU, i.e., near the Mercury orbit. Furthermore, a radial dependence of the wave-vector anisotropy is obtained. The predominance of the filament structures highlights the strong impact of Alfvénic waves.
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 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...... without introducing further unknowns into the system. The basis formulation is shown to exhibit high precision and to reduce the computational cost significantly. Furthermore, the basis formulation exhibits a significant higher stability, than standard nonlinear algorithms. A real-time hybrid test...
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
A reduced chemical kinetic model (44 species and 72 reactions) for the homogeneous charge compression ignition (HCCI) combustion of n-heptane was optimized to improve its autoignition predictions under different engine operating conditions. The seven kinetic parameters of the optimized model were determined by using the combination of a micro-genetic algorithm optimization methodology and the SENKIN program of CHEMKIN chemical kinetics software package. The optimization was performed within the range of equivalence ratios 0.2-1.2, initial temperature 310-375 K and initial pressure 0.1-0.3 MPa. The engine simulations show that the optimized model agrees better with the detailed chemical kinetic model (544 species and 2 446 reactions) than the original model does.
Scramjet Combustor Simulations Using Reduced Chemical Kinetics for Practical Fuels
2003-12-01
Stochastic Simulation of an HCCI Engine Using an Automatically Reduced Mechanism,� ICE, Vol. 37-2, 2001 Fall Technical Conference...Christopher J. Montgomery, and Wei Zhao Reaction Engineering International (REI) 77 West 200 South, Suite 210 Salt Lake City, UT 84101 Dean R...DOUGLAS L. DAVIS CAPT. BRIAN C. MCDONALD AFRL/PRAS, Project Engineer Branch Chief Propulsion Sciences Branch Propulsion
A study on optimization of hybrid drive train using Advanced Vehicle Simulator (ADVISOR)
Same, Adam; Stipe, Alex; Grossman, David; Park, Jae Wan
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.
A study on optimization of hybrid drive train using Advanced Vehicle Simulator (ADVISOR)
Energy Technology Data Exchange (ETDEWEB)
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)
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.
Kinetic Monte Carlo simulations of boron activation in implanted Si under laser thermal annealing
Fisicaro, Giuseppe; Pelaz, Lourdes; Aboy, Maria; Lopez, Pedro; Italia, Markus; Huet, Karim; Cristiano, Filadelfo; Essa, Zahi; Yang, Qui; Bedel-Pereira, Elena; Quillec, Maurice; La Magna, Antonino
2014-02-01
We investigate the correlation between dopant activation and damage evolution in boron-implanted silicon under excimer laser irradiation. The dopant activation efficiency in the solid phase was measured under a wide range of irradiation conditions and simulated using coupled phase-field and kinetic Monte Carlo models. With the inclusion of dopant atoms, the presented code extends the capabilities of a previous version, allowing its definitive validation by means of detailed comparisons with experimental data. The stochastic method predicts the post-implant kinetics of the defect-dopant system in the far-from-equilibrium conditions caused by laser irradiation. The simulations explain the dopant activation dynamics and demonstrate that the competitive dopant-defect kinetics during the first laser annealing treatment dominates the activation phenomenon, stabilizing the system against additional laser irradiation steps.
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
2017-01-25
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.
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…
Lattice gas models and kinetic Monte Carlo simulations of epitaxial growth
Biehl, Michael; Voigt, A
2005-01-01
A brief introduction is given to Kinetic Monte Carlo (KMC) simulations of epitaxial crystal growth. Molecular Beam Epitaxy (MBE) serves as the prototype example for growth far from equilibrium. However, many of the aspects discussed here would carry over to other techniques as well. A variety of app
Stern, Luli; Barnea, Nitza; Shauli, Sofia
2008-01-01
The objective of this study was to evaluate the effect of a dynamic software simulation on the understanding of the kinetic molecular theory by 7th graders. Students in the control group (n = 62) studied a curricular unit that addressed the differences in arrangement and motion of molecules in the three phases of matter. The experimental group (n…
Card, J. M.; Chen, J. H.; Day, M.; Mahalingam, S.
1994-01-01
Turbulent non-premixed stoichiometric methane-air flames modeled with reduced kinetics have been studied using the direct numerical simulation approach. The simulations include realistic chemical kinetics, and the molecular transport is modeled with constant Lewis numbers for individual species. The effect of turbulence on the internal flame structure and extinction characteristics of methane-air flames is evaluated. Consistent with earlier DNS with simple one-step chemistry, the flame is wrinkled and in some regions extinguished by the turbulence, while the turbulence is weakened in the vicinity of the flame due to a combination of dilatation and an increase in kinematic viscosity. Unlike previous results, reignition is observed in the present simulations. Lewis number effects are important in determining the local stoichiometry of the flame. The results presented in this work are preliminary but demonstrate the feasibility of incorporating reduced kinetics for the oxidation of methane with direct numerical simulations of homogeneous turbulence to evaluate the limitations of various levels of reduction in the kinetics and to address the formation of thermal and prompt NO(x).
Calibration of Chemical Kinetic Models Using Simulations of Small-Scale Cookoff Experiments
Energy Technology Data Exchange (ETDEWEB)
Wemhoff, A P; Becker, R C; Burnham, A K
2008-02-26
Establishing safe handling limits for explosives in elevated temperature environments is a difficult problem that often requires extensive simulation. The largest influence on predicting thermal cookoff safety lies in the chemical kinetic model used in these simulations, and these kinetic model reaction sequences often contain multiple steps. Several small-scale cookoff experiments, notably Differential Scanning Calorimetry (DSC), Thermogravimetric Analysis (TGA), One-Dimensional Time-to-Explosion (ODTX), and the Scaled Thermal Explosion (STEX) have been performed on various explosives to aid in cookoff behavior determination. Past work has used a single test from this group to create a cookoff model, which does not guarantee agreement with the other experiments. In this study, we update the kinetic parameters of an existing model for the common explosive 2,4,6-Trinitrotoluene (TNT) using DSC and ODTX experimental data at the same time by minimizing a global Figure of Merit based on hydrodynamic simulated data. We then show that the new kinetic model maintains STEX agreement, reduces DSC agreement, and improves ODTX and TGA agreement when compared to the original model. In addition, we describe a means to use implicit hydrodynamic simulations of DSC experiments to develop a reaction model for TNT melting.
Interactive Computer Simulation and Animation for Improving Student Learning of Particle Kinetics
Fang, N.; Guo, Y.
2016-01-01
Computer simulation and animation (CSA) has been receiving growing attention and wide application in engineering education in recent years. A new interactive CSA module was developed in the present study to improve student learning of particle kinetics in an undergraduate engineering dynamics course. The unique feature of this CSA module is that…
Lattice gas models and kinetic Monte Carlo simulations of epitaxial growth
Biehl, Michael; Voigt, A
2005-01-01
A brief introduction is given to Kinetic Monte Carlo (KMC) simulations of epitaxial crystal growth. Molecular Beam Epitaxy (MBE) serves as the prototype example for growth far from equilibrium. However, many of the aspects discussed here would carry over to other techniques as well. A variety of app
Simulation of the kinetics of nanoparticle formation in microemulsions.
de Dios, M; Barroso, F; Tojo, C; López-Quintela, M A
2009-05-15
Monte Carlo simulations were carried out to explain experimental results concerning the different sizes obtained for Ag and Au nanoparticles synthesized in microemulsions. Computer simulations allowed to study the interplay between the chemical reaction rate and the material interdroplet exchange, and their consequences on the mechanism and size distribution of nanoparticles synthesized in microemulsions. It has been shown that, although the material interdroplet exchange depends primarily on the flexibility of the surfactant film, a slow reaction rate leads to a more effective material interdroplet exchange for a given microemulsion. Two factors contribute to this result. Firstly, a slow reaction implies that autocatalytic growth takes place for a longer period of time, because there are available reactants. If the reaction is faster, the reactants are almost exhausted at early stages of the process. As a consequence, autocatalytic growth is only possible at the beginning. Secondly, a slow reaction rate implies the continuous production of seed nuclei, which can be exchanged between micelles due to their small size, allowing the coagulation of two nanoparticles (growth by ripening). Once again, this exchange can only take place at early stages of the synthesis when the reaction is faster. Both factors, autocatalysis and ripening, favour the slow growth of the biggest nanoparticles leading to the production of larger particles when the reaction is slower.
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.
Fatemi, S.; Poppe, A. R.; Khurana, K. K.; Holmström, M.; Delory, G. T.
2016-05-01
Ganymede possesses strong surface brightness asymmetries both between its polar cap and equatorial regions and between its leading and trailing hemispheres. Here we test the hypothesis that these asymmetries are due to differential Jovian plasma and energetic particle precipitation to the surface with the combination of a hybrid plasma model (kinetic ions and fluid electrons) and a particle tracing model. We describe the hybrid model, the first of its kind applied to Ganymede, and compare the results to both Galileo observations and previous MHD and MHD-EPIC models of Ganymede. We calculate spatially resolved precipitating Jovian ion fluxes to the surface of Ganymede for energies 1 particle fluxes are the primary driver for altering the surface brightness of Ganymede.
Hybrid programming model for implicit PDE simulations on multicore architectures
Kaushik, Dinesh K.
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.
Makwana, K D; Li, H; Daughton, W; Cattaneo, F
2014-01-01
Simulations of decaying magnetohydrodynamic (MHD) turbulence are performed with a fluid and a kinetic code. The initial condition is an ensemble of long-wavelength, counter-propagating, shear-Alfv\\'{e}n waves, which interfere and rapidly generate strong MHD turbulence. The total energy is conserved and the rate of turbulent energy decay is very similar in both codes, although the fluid code has numerical dissipation whereas the kinetic code has kinetic dissipation. The inertial range power spectrum index is similar in both the codes. The fluid code shows a perpendicular wavenumber spectral slope of $k_{\\perp}^{-1.3}$. The kinetic code shows a spectral slope of $k_{\\perp}^{-1.5}$ for smaller simulation domain, and $k_{\\perp}^{-1.3}$ for larger domain. We estimate that collisionless damping mechanisms in the kinetic code can account for the dissipation of the observed nonlinear energy cascade. Current sheets are geometrically characterized. Their lengths and widths are in good agreement between the two codes. T...
Rudzinski, Joseph F.; Kremer, Kurt; Bereau, Tristan
2016-02-01
Molecular simulations can provide microscopic insight into the physical and chemical driving forces of complex molecular processes. Despite continued advancement of simulation methodology, model errors may lead to inconsistencies between simulated and reference (e.g., from experiments or higher-level simulations) observables. To bound the microscopic information generated by computer simulations within reference measurements, we propose a method that reweights the microscopic transitions of the system to improve consistency with a set of coarse kinetic observables. The method employs the well-developed Markov state modeling framework to efficiently link microscopic dynamics with long-time scale constraints, thereby consistently addressing a wide range of time scales. To emphasize the robustness of the method, we consider two distinct coarse-grained models with significant kinetic inconsistencies. When applied to the simulated conformational dynamics of small peptides, the reweighting procedure systematically improves the time scale separation of the slowest processes. Additionally, constraining the forward and backward rates between metastable states leads to slight improvement of their relative stabilities and, thus, refined equilibrium properties of the resulting model. Finally, we find that difficulties in simultaneously describing both the simulated data and the provided constraints can help identify specific limitations of the underlying simulation approach.
Kinetic simulations of ladder climbing by electron plasma waves
Hara, Kentaro; Barth, Ido; Kaminski, Erez; Dodin, I. Y.; Fisch, N. J.
2017-05-01
The energy of plasma waves can be moved up and down the spectrum using chirped modulations of plasma parameters, which can be driven by external fields. Depending on whether the wave spectrum is discrete (bounded plasma) or continuous (boundless plasma), this phenomenon is called ladder climbing (LC) or autoresonant acceleration of plasmons. It was first proposed by Barth et al. [Phys. Rev. Lett. 115, 075001 (2015), 10.1103/PhysRevLett.115.075001] based on a linear fluid model. In this paper, LC of electron plasma waves is investigated using fully nonlinear Vlasov-Poisson simulations of collisionless bounded plasma. It is shown that, in agreement with the basic theory, plasmons survive substantial transformations of the spectrum and are destroyed only when their wave numbers become large enough to trigger Landau damping. Since nonlinear effects decrease the damping rate, LC is even more efficient when practiced on structures like quasiperiodic Bernstein-Greene-Kruskal (BGK) waves rather than on Langmuir waves per se.
Dynamic Modeling and Simulation of a Switched Reluctance Motor in a Series Hybrid Electric Vehicle
Directory of Open Access Journals (Sweden)
Siavash Sadeghi
2010-04-01
Full Text Available 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 vehicle performance,dynamic modeling of the motor and other components is necessary. Whereas the switchedreluctance machine is well suited for electric and hybrid electric vehicles, due to the simpleand rugged construction, low cost, and ability to operate over a wide speed range atconstant power, in this paper dynamic performance of the switched reluctance motor for eseries hybrid electric vehicles is investigated. For this purpose a switched reluctance motorwith its electrical drive is modeld and simulated first, and then the other components of aseries hybrid electric vehicle, such as battery, generator, internal combusion engine, andgearbox, are designed and linked with the electric motor. Finally a typical series hybridelectric vehicle is simulated for different drive cycles. The extensive simulation results showthe dynamic performance of SRM, battery, fuel consumption, and emissions.
E324 Simulation of Turbulent Channel Flow Using a RANS/LES Hybrid Model
半場, 藤弘; Fujihiro, Hamba; 東大生研; Institute of Industrial Science, University of Tokyo
2004-01-01
A RANS/LES hybrid simulation of a channel flow at Reτ=5000 was carried out using the Smagorinsky model. It is known that some hybrid simulations including the detached eddy simulation have a common defect: the mean velocity profile has a mismatch between the RANS and LES regions due to a steep gradient near the interface. New filtering for the velocity was introduced to improve the mean velocity profile. It was shown that this method increases the intensity of the normal velocity component in...
Gabrieli, Andrea; Demontis, Pierfranco; Pazzona, Federico G; Suffritti, Giuseppe B
2011-05-01
Understanding the behaviors of molecules in tight confinement is a challenging task. Standard simulation tools like kinetic Monte Carlo have proven to be very effective in the study of adsorption and diffusion phenomena in microporous materials, but they turn out to be very inefficient when simulation time and length scales are extended. In this paper we have explored the possibility of application of a discrete version of the synchronous parallel kinetic Monte Carlo algorithm introduced by Martínez et al. [J. Comput. Phys. 227, 3804 (2008)] to the study of aromatic hydrocarbons diffusion in zeolites. The efficiency of this algorithm is investigated as a function of the number of processors and domain size. We show that with an accurate choice of domains size it is possible to achieve very good efficiencies thus permitting us to effectively extend space and time scales of the simulated system. © 2011 American Physical Society
Kitiashvili, I N; Goode, P R; Kosovichev, A G; Lele, S K; Mansour, N N; Wray, A A; Yurchyshyn, V B
2012-01-01
Turbulent properties of the quiet Sun represent the basic state of surface conditions, and a background for various processes of solar activity. Therefore understanding of properties and dynamics of this `basic' state is important for investigation of more complex phenomena, formation and development of observed phenomena in the photosphere and atmosphere. For characterization of the turbulent properties we compare kinetic energy spectra on granular and sub-granular scales obtained from infrared TiO observations with the New Solar Telescope (Big Bear Solar Observatory) and from 3D radiative MHD numerical simulations ('SolarBox' code). We find that the numerical simulations require a high spatial resolution with 10 - 25 km grid-step in order to reproduce the inertial (Kolmogorov) turbulence range. The observational data require an averaging procedure to remove noise and potential instrumental artifacts. The resulting kinetic energy spectra show a good agreement between the simulations and observations, opening...
Simulation and assessment of ion kinetic effects in a direct-drive capsule implosion experiment
Le, Ari; Schmitt, M J; Herrmann, H W; Batha, S H
2016-01-01
The first simulations employing a kinetic treatment of both fuel and shell ions to model inertial confinement fusion experiments are presented, including results showing the importance of kinetic physics processes in altering fusion burn. A pair of direct drive capsule implosions performed at the OMEGA facility with two different gas fills of deuterium, tritium, and helium-3 are analyzed. During implosion shock convergence, highly non-Maxwellian ion velocity distributions and separations in the density and temperature amongst the ion species are observed. Diffusion of fuel into the capsule shell is identified as a principal process that degrades fusion burn performance.
Simulation and assessment of ion kinetic effects in a direct-drive capsule implosion experiment
Le, A.; Kwan, T. J. T.; Schmitt, M. J.; Herrmann, H. W.; Batha, S. H.
2016-10-01
The first simulations employing a kinetic treatment of both fuel and shell ions to model inertial confinement fusion experiments are presented, including results showing the importance of kinetic physics processes in altering fusion burn. A pair of direct drive capsule implosions performed at the OMEGA facility with two different gas fills of deuterium, tritium, and helium-3 are analyzed. During implosion shock convergence, highly non-Maxwellian ion velocity distributions and separations in the density and temperature amongst the ion species are observed. Diffusion of fuel into the capsule shell is identified as a principal process that degrades fusion burn performance.
Energy Technology Data Exchange (ETDEWEB)
Rabern, D.A.
1991-01-01
Three-dimensional numerical simulations were performed to determine the effect of an asymmetric base pressure on kinetic energy projectiles during launch. A matrix of simulations was performed in two separate launch environments. One launch environment represented a severe lateral load environment, while the other represented a nonsevere lateral load environment based on the gun tube straightness. The orientation of the asymmetric pressure field, its duration, the projectile's initial position, and the tube straightness were altered to determine the effects of each parameter. The pressure asymmetry translates down the launch tube to exit parameters and is washed out by tube profile. Results from the matrix of simulations are presented.
Energy Technology Data Exchange (ETDEWEB)
Rabern, D.A.
1991-12-31
Three-dimensional numerical simulations were performed to determine the effect of an asymmetric base pressure on kinetic energy projectiles during launch. A matrix of simulations was performed in two separate launch environments. One launch environment represented a severe lateral load environment, while the other represented a nonsevere lateral load environment based on the gun tube straightness. The orientation of the asymmetric pressure field, its duration, the projectile`s initial position, and the tube straightness were altered to determine the effects of each parameter. The pressure asymmetry translates down the launch tube to exit parameters and is washed out by tube profile. Results from the matrix of simulations are presented.
Hybridization kinetics analysis of an oligonucleotide microarray for microRNA detection
Institute of Scientific and Technical Information of China (English)
Botao Zhao; Shuo Ding; Wei Li; Youxin Jin
2011-01-01
MicroRNA (miRNA) microarrays have been successfully used for profiling miRNA expression in many physiological processes such as development, differentiation, oncogenesis,and other disease processes. Detecting miRNA by miRNA microarray is actually based on nucleic acid hybridization between target molecules and their corresponding complementary probes. Due to the small size and high degree of similarity among miRNA sequences, the hybridization condition must be carefully optimized to get specific and reliable signals. Previously, we reported a microarray platform to detect miRNA expression. In this study, we evaluated the sensitivity and specificity of our microarray platform. After systematic analysis, we determined an optimized hybridization condition with high sensitivity and specificity for miRNA detection. Our results would be helpful for other hybridization-based miRNA detection methods, such as northern blot and nuclease protection assay.
Test and numerical simulation of a new type of hybrid control technique
Institute of Scientific and Technical Information of China (English)
Meng Qingli; Zhang Minzheng; Cheng Dong
2005-01-01
In this paper, a new hybrid control technique, based on a combination of base-isolation and semi-active variable stiffness/damping in a superstructure, is presented. To illustrate the efficiency of the proposed control system, model tests on a mini-electromagnetic shaking table and a numerical simulation were performed. The test and numerical calculation results indicate that this new hybrid control mode with additional damping and smaller additional stiffness can achieve a better control efficiency.
Selection of a Planning Horizon for a Hybrid Microgrid Using Simulated Wind Forecasts
2014-12-01
Craparo Dashi I. Singham Naval Postgraduate School 1411 Cunningham Road Monterey, CA, 93943 USA ABSTRACT Hybrid microgrids containing renewable energy ...produced is at least as great as the total load. Energy is produced by generators, wind turbines, purchases from the commercial grid, and discharge of the...A PLANNING HORIZON FOR A HYBRID MICROGRID USING SIMULATED WIND FORECASTS Mumtaz Karatas Turkish Naval Academy Tuzla, Istanbul, 34942, TURKEY Emily M
Dynamic Particle Weight Remapping in Hybrid PIC Hall-effect Thruster Simulation
2015-05-01
International Electric Propulsion Conference and 6th Nano-satellite Symposium Hyogo-Kobe, Japan July 410, 2015 Robert Martin∗ ERC Incorporated, Huntsville...Algorithms, . 8Koo, J. and Martin, R., Pseudospectral model for hybrid PIC Hall -eect thruster simulation, 34th Int. Electric Propul- sion Conf...Paper 3. DATES COVERED (From - To) May 2015-July 2015 4. TITLE AND SUBTITLE Dynamic Particle Weight Remapping in Hybrid PIC Hall -effect Thruster
Lower-Hybrid Drift Instability Saturation Mechanisms in One-Dimensional Simulations,
1980-09-19
The linear properties and saturation mechanisms of the lower-hybrid drift instability have been investigated using a one-dimensional particle-hybrid simulation. For low drift velocities (V sub d much less than V sub ti), ion trapping and current relaxation (V sub d approaches limit of 0) are competing processes for stabilization. If the relative electron-ion drift velocity is kept constant in time , ion trapping causes
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 H2 combustion model.
Simulation of horizontal slug-flow pneumatic conveying with kinetic theory
Institute of Scientific and Technical Information of China (English)
GU Zhengmeng; GUO Liejin
2007-01-01
Wavelike slug-flow is a representative flow type in horizontal pneumatic conveying.Kinetic theory was introduced to establish a 3D kinetic numerical model for wavelike slug gas-solid flow in this paper.Wavelike motion of particulate slugs in horizontal pipes was numerically investigated.The formation and motion process of slugs and settled layer were simulated.The characteristics of the flow,such as pressure drop,air velocity distribution,slug length and settled layer thickness,and the detailed changing characteristics of slug length and settled layer thickness with air velocity were obtained.The results indicate that kinetic theory can represent the physical characteristics of the non-suspension dense phase flow of wavelike slug pneumatic conveying.The experiment in this paper introduced a new idea for the numerical calculation of slug-flow pneumatic conveying.
Simulated single-cycle kinetics improves the design of surface plasmon resonance assays.
Palau, William; Di Primo, Carmelo
2013-09-30
Instruments based on the surface plasmon resonance (SPR) principle are widely used to monitor in real time molecular interactions between a partner, immobilized on a sensor chip surface and another one injected in a continuous flow of buffer. In a classical SPR experiment, several cycles of binding and regeneration of the surface are performed in order to determine the rate and the equilibrium constants of the reaction. In 2006, Karlsson and co-workers introduced a new method named single-cycle kinetics (SCK) to perform SPR assays. The method consists in injecting sequentially increasing concentrations of the partner in solution, with only one regeneration step performed at the end of the complete binding cycle. A 10 base-pair DNA duplex was characterized kinetically to show how simulated sensorgrams generated by the BiaEvaluation software provided by Biacore™ could really improve the design of SPR assays performed with the SCK method. The DNA duplex was investigated at three temperatures, 10, 20 and 30 °C, to analyze fast and slow rate constants. The results show that after a short obligatory preliminary experiment, simulations provide users with the best experimental conditions to be used, in particular, the maximum concentration used to reach saturation, the dilution factor for the serial dilutions of the sample injected and the duration of the dissociation and association phases. The use of simulated single-cycle kinetics saves time and reduces sample consumption. Simulations can also be used to design SPR experiments with ternary complexes.
Hybrid simulation of whistler excitation by electron beams in two-dimensional non-periodic domains
Energy Technology Data Exchange (ETDEWEB)
Woodroffe, J.R., E-mail: woodrofj@erau.edu; Streltsov, A.V., E-mail: streltsa@erau.edu
2014-11-01
We present a two-dimensional hybrid fluid-PIC scheme for the simulation of whistler wave excitation by relativistic electron beams. This scheme includes a number of features which are novel to simulations of this type, including non-periodic boundary conditions and fresh particle injection. Results from our model suggest that non-periodicity of the simulation domain results in the development of fundamentally different wave characteristics than are observed in periodic domains.
Deca, J.; Divin, A. V.; Wang, X.; Lembege, B.; Markidis, S.; Lapenta, G.; Horanyi, M.
2015-12-01
We present three-dimensional full-kinetic electromagnetic simulations of the solar wind interaction with lunar crustal magnetic anomalies (LMAs). Using the implicit particle-in-cell code iPic3D, we confirm that LMAs may indeed be strong enough to stand off the solar wind from directly impacting the lunar surface forming a mini-magnetosphere, as suggested by spacecraft observations and theory. In contrast to earlier MHD and hybrid simulations, the full-kinetic nature of iPic3D allows to self-consistently investigate space charge effects, and in particular the electron dynamics dominating the near-surface lunar plasma environment. We describe the general mechanism of the interaction of both a horizontal and vertical dipole model embedded just below the lunar surface focussing on the ion and electron kinetic behaviour of the system. It is shown that the configurations are largely dominated by electron motion, because the LMA scale size is small with respect to the gyro-radius of the solar wind ions. The formation of mini-magnetospheres is an electrostatic effect. Additionally, we discuss typical particle trajectories as well as complete particle distribution functions covering thermal and suprathermal energies, within the interaction region and on viable spacecraft altitudes. Our work opens new frontiers of research toward a deeper understanding of LMAs and is ideally suited to be compared with field or particle observations from spacecraft such as Kaguya (SELENE), Lunar Prospector or ARTEMIS. The ability to evaluate the implications for future lunar exploration as well as lunar science in general hinges on a better understanding of LMAs.This research has received funding from the European Commission's FP7 Program with the grant agreement EHEROES (project 284461, www.eheroes.eu). The simulations were conducted on the computational resources provided by the PRACE Tier-0 project 2013091928 (SuperMUC). This research was supported by the Swedish National Space Board
Kinetics of SiHCl3 chemical vapor deposition and fluid dynamic simulations.
Cavallotti, Carlo; Masi, Maurizio
2011-09-01
Though most of the current silicon photovoltaic technology relies on trichlorosilane (SiHCl3) as a precursor gas to deposit Si, only a few studies have been devoted to the investigation of its gas phase and surface kinetics. In the present work we propose a new kinetic mechanism apt to describe the gas phase and surface chemistry active during the deposition of Si from SiHCl3. Kinetic constants of key reactions were either taken from the literature or determined through ab initio calculations. The capability of the mechanism to reproduce experimental data was tested through the implementation of the kinetic scheme in a fluid dynamic model and in the simulation of both deposition and etching of Si in horizontal reactors. The results of the simulations show that the reactivity of HCl is of key importance in order to control the Si deposition rate. When HCl reaches a critical concentration in the gas phase it starts etching the Si surface, so that the net deposition rate is the net sum of the adsorption rate of the gas phase precursors and the etching rate due to HCl. In these conditions the possibility to further deposit Si is directly related to the rate of consumption of HCl through its reaction with SiHCl3 to give SiCl4. The proposed reaction mechanism was implemented in a 3D fluid dynamic model of a simple Siemens reactor. The simulation results indicate that the proposed interpretation of the growth process applies also to this class of reactors, which operate in what can be defined as a mixed kinetic-transport controlled regime.
Institute of Scientific and Technical Information of China (English)
LI Li; LI Qing-fen; LIU Er-bao
2005-01-01
An experimental study and computer simulation on non-equilibrium grain-boundary segregation kinetics and the critical time for phosphorus in 12Cr1MoV steel(which is used in steam pipeline of ships)are put forward in this paper. The segregation level of phosphorus with solution temperature 1050℃ at the isothermal holding temperature of 540℃,have been measured at grain-boundaries. A non-equilibrium grain-boundary segregation kinetics curve of phosphorus is given. The critical time for phosphorus non-equilibrium grain-boundary segregation is about 500h at 540℃ for the experimental steel. When the holding time is longer than 1500h, non-equilibrium segregation disappears and the level of segregation reaches full equilibrium. The simulation using the kinetic equations of non-equilibrium grain-boundary segregation is in good accordance with the experimental observation for phosphorus in steel 12Cr1MoV. The non-equilibrium grain-boundary segregation kinetic model is therefore proved.
Charaterizing the O+ ion plume from Hybrid simulations: comparison to MAVEN observations
Modolo, R.; Leblanc, F.; Chaufray, J. Y.; Leclercq, L.; Esteban-Hernandez, R.; Curry, S.; Dong, Y.; Brain, D. A.; Bowers, C.; Luhmann, J. G.; McFadden, J. P.; Halekas, J. S.; Espley, J. R.; Connerney, J. E. P.; Jakosky, B. M.
2015-12-01
MAVEN observations show a substantial plume-like distribution of escaping ions from the Martian atmosphere. It represents an important ion escape channel with large fluxes (Brain et al, 2015; Dong et al, 2015, Curry et al, 2015). Such structure is organized by the solar wind convection electric field and it is located in the MSE northward hemisphere. Global hybrid models (eg Modolo et al, 2005, 2012; Kallio et al, 2006; Brecht et al, 2006) reproduce nicely this plume. To further characterize this population, hybrid simulations have been performed with upstream solar wind conditions observed by MAVEN. Simulation results along the spacecraft track present signatures of high energetic O+ ions similar to MAVEN measurements. Comparison of simulated 3D distribution functions of this population are compared to STATIC and SWIA observations. Moreover a comparison of hybrid results with statistical ion fluxes maps derived from MAVEN (Dong et al, 2015; Brain et al, 2015) have been conducted and a reasonable agreement is found .
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
Hall effect control of magnetotail dawn-dusk asymmetry: A three-dimensional global hybrid simulation
Lu, San; Lin, Y.; Angelopoulos, V.; Artemyev, A. V.; Pritchett, P. L.; Lu, Quanming; Wang, X. Y.
2016-12-01
Magnetotail reconnection and related phenomena (e.g., flux ropes, dipolarizing flux bundles, flow bursts, and particle injections) occur more frequently on the duskside than on the dawnside. Because this asymmetry can directly result in dawn-dusk asymmetric space weather effects, uncovering its physical origin is important for better understanding, modeling, and prediction of the space weather phenomena. However, the cause of this pervasive asymmetry is unclear. Using three-dimensional global hybrid simulations, we demonstrate that the Hall physics in the magnetotail current sheet is responsible for the asymmetry. The current sheet thins progressively under enhanced global convection; when its thickness reaches ion kinetic scales, some ions are decoupled from the magnetized electrons (the Hall effect). The resultant Hall electric field Ez is directed toward the neutral plane. The Hall effect is stronger (grows faster) on the duskside; i.e., more ions become unmagnetized there and do not comove with the magnetized dawnward Ez × Bx drifting electrons, thus creating a larger additional cross-tail current intensity jy (in addition to the diamagnetic current) on the duskside, compared to the dawnside. The stronger Hall effect strength on the duskside is controlled by the higher ion temperature, thinner current sheet, and smaller normal magnetic field Bz there. These asymmetric current sheet properties are in turn controlled by two competing processes that correspond to the Hall effect: (1) the dawnward E × B drift of the magnetic flux and magnetized ions and electrons and (2) the transient motion of the unmagnetized ions which do not execute E × B drift.
Hoffmann, Max J; Matera, Sebastian
2016-01-01
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 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 demonstrat...
Wang, Xu; Ding, Jie; Guo, Wan-Qian; Ren, Nan-Qi
2010-12-01
Investigating how a bioreactor functions is a necessary precursor for successful reactor design and operation. Traditional methods used to investigate flow-field cannot meet this challenge accurately and economically. Hydrodynamics model can solve this problem, but to understand a bioreactor in sufficient depth, it is often insufficient. In this paper, a coupled hydrodynamics-reaction kinetics model was formulated from computational fluid dynamics (CFD) code to simulate a gas-liquid-solid three-phase biotreatment system for the first time. The hydrodynamics model is used to formulate prediction of the flow field and the reaction kinetics model then portrays the reaction conversion process. The coupled model is verified and used to simulate the behavior of an expanded granular sludge bed (EGSB) reactor for biohydrogen production. The flow patterns were visualized and analyzed. The coupled model also demonstrates a qualitative relationship between hydrodynamics and biohydrogen production. The advantages and limitations of applying this coupled model are discussed.
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)
Hybrid Particle-Element Simulation of Impact on Composite Orbital Debris Shields
Fahrenthold, Eric P.
2004-01-01
This report describes the development of new numerical methods and new constitutive models for the simulation of hypervelocity impact effects on spacecraft. The research has included parallel implementation of the numerical methods and material models developed under the project. Validation work has included both one dimensional simulations, for comparison with exact solutions, and three dimensional simulations of published hypervelocity impact experiments. The validated formulations have been applied to simulate impact effects in a velocity and kinetic energy regime outside the capabilities of current experimental methods. The research results presented here allow for the expanded use of numerical simulation, as a complement to experimental work, in future design of spacecraft for hypervelocity impact effects.
Simulation of the performance of a hybrid ventilation system in different climates
Energy Technology Data Exchange (ETDEWEB)
Charvat, P.; Jicha, M. [Brno Univ. of Technology, Brno (Czech Republic). Faculty of Mechanical Engineering; Niachou, A.; Santamouris, M. [National and Kapodistrian Univ. of Athens, Athens (Greece)
2005-07-01
Four different concepts of hybrid ventilation systems for 4 climates in Europe have been developed within the Framework of the European Union project called Residential Hybrid Ventilation (RESHYVENT). This study involved computational simulations to examine the performance of the hybrid ventilation system for a moderate climate in an urban environment under various climatic conditions. A hybrid ventilation system refers to a ventilation system that uses natural driving forces as long as possible and which switches to mechanical forces when needed. It therefore minimizes energy consumption while maintaining good indoor air quality and thermal comfort for occupants. The RESHYVENT hybrid ventilation system consists of a self-regulating air inlet, DC fan, motorized damper, flow meter, central control unit, carbon dioxide sensors and ductwork. If natural driving forces are not sufficient, the fan engages and its speed adjusts to match the demanded flow rate. This paper presents a case study in which the TRNSYS type 15 software package was used with the TRNFlow air flow network module to simulate natural driving forces such as wind and buoyancy in an apartment building situated in an urban canyon. Results were obtained for a specific geometry, occupancy scheme and other factors. The study showed that the hybrid ventilation system was able to maintain required indoor air quality regardless of weather conditions. As such, it was better than the natural ventilation system and holds promise for use in office and residential buildings. The complexity of hybrid and natural ventilation systems is due to the fact that air flow rates depend greatly on climatic conditions. Therefore, simulations must consider thermal and air flow models. Experiments conducted at a demonstration house in Brno, Czech Republic show that the RESHYVENT hybrid ventilation system could maintain the level of carbon dioxide concentration in rooms below 1200 ppm. refs., 7 tabs., 3 figs.
Horowitz, Y S; Eliyahu, I; Oster, L
2016-12-01
The reader will time-travel through almost seven decades of kinetic models and mathematical simulations of thermoluminescence (TL) characteristics based on the band-gap theory of the solid state. From post-World-War II, ideas concerning electron trapping mechanisms to the highly idealised one trap-one recombination (OTOR) model first elaborated in 1956 but still in 'high gear' today. The review caresses but purposely avoids in-depth discussion of the endless stream of papers discussing the intricacies of glow peak shapes arising from first-order, second-order, mixed-order and general-order kinetics predominantly based on non-interacting systems, and then on to the more physically realistic scenarios that have attempted to analyse complex systems involving ever greater numbers of interacting trapping centres, luminescent centres and non-luminescent centres. The review emphasises the difficulty the band-gap models have in the simulation of dose response linear/supralinear behaviour and especially the dependence of the supralinearity on ionisation density. The significance of the non-observation of filling-rate supralinearity in the absorption stage is emphasised since it removes from consideration the possibility of TL supralinearity arising from irradiation stage supralinearity. The importance of the simultaneous action of both localised and delocalised transitions has gradually penetrated the mindset of the community of kinetic researchers, but most simulations have concentrated on the shape of glow peaks and the extraction of the glow peak parameters, E (the thermal activation energy) and s (the attempt-to-escape frequency). The simulation of linear/supralinear dose response and its dependence on ionisation density have been largely avoided until recently due to the fundamental schism between the effects of ionisation density and some basic assumptions of the band-gap model. The review finishes with an in-depth presentation and discussion of the most recent
Kinetic simulations of X-B and O-X-B mode conversion
Arefiev, A V; Köhn, A; Holzhauer, E; Shevchenko, V F; Vann, R G L
2015-01-01
We have performed fully-kinetic simulations of X-B and O-X-B mode conversion in one and two dimensional setups using the PIC code EPOCH. We have recovered the linear dispersion relation for electron Bernstein waves by employing relatively low amplitude incoming waves. The setups presented here can be used to study non-linear regimes of X-B and O-X-B mode conversion.
Unified Kinetic Approach for Simulation of Gas Flows in Rarefied and Continuum Regimes
2007-06-01
a low-speed flow induced by temperature gradients. The nonuniform boundary temperature distribution can induce flows in reactor : a significant flow...Rotational Spectrum and Molecular Interaction Potential, ibid R. R. Arslanbekov and V. I. Kolobov, Simulation of Low Pressure Plasma Processing Reactors ... Microchannel flow in the slip regime: gas-kinetic BGK—Burnett solutions, J. Fluid Mech. 513, 87 (2004) 59 R.L.Bayut, PhD thesis, MIT 1999 60
Kinetic Monte Carlo simulation of physical vapor deposition of thin Cu film
Institute of Scientific and Technical Information of China (English)
WANG Jun; CHEN Chang-qi; ZHU Wu
2004-01-01
A two-dimensional Kinetic Monte Carlo method has been developed for simulating the physical vapor deposition of thin Cu films on Cu substrate. An improved embedded atom method was used to calculate the interatomic potential and determine the diffusion barrier energy and residence time. Parameters, including incident angle,deposition rate and substrate temperature, were investigated and discussed in order to find their influences on the thin film morphology.
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.
A High Order Multi-Scale Numerical Approach for Kinetic Simulations
2015-08-27
matics, Arlington, VA, July 29, 2013. 7. Invited speaker , SIAM Conference on Analysis of Partial Differential Equations, Orlando, FL, December 7-10...2013. 8. Colloquium speaker , University of Maryland, Baltimore County, MD, Feb. 18th, 2014. 9. Colloquium speaker , University of Kentucky, KY, Feb. 20th...2014. 10. Invited speaker , Algorithm and Model Verification and Validation For Kinetic and Gyrokinetic Plasma Simulation Codes, Max-Plank Institute
Kinetic energy from supernova feedback in high-resolution galaxy simulations
Simpson, Christine M; Hummels, Cameron; Ostriker, Jeremiah P
2014-01-01
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 feedback in high-resolution hydrodynamic simulations of galaxy formation. In idealized tests at varying background densities and resolutions, we show convergence in behavior between models with different initial kinetic energy fractions at low densities and/or at high resolutions. We find that in high density media ($\\gtrsim$ 50 cm$^{-3}$) with coarse resolution ($\\gtrsim 4$ pc per cell), results are sensitive to the initial fraction of kinetic energy due to the early rapid cooling of thermal energy. We describe and test a resolution dependent scheme for adjusting this fraction that approximately replicates our high-resolution tests. We apply the method to a prompt supernova feedback model, meant to mimic Type II supernovae, in a cosmological simulation of a $10^9$ M...
On grain growth kinetics in two-phase polycrystalline materials through Monte Carlo simulation
Indian Academy of Sciences (India)
K R Phaneesh; Anirudh Bhat; Gautam Mukherjee; K T Kashyap
2013-08-01
Monte Carlo Potts model simulation was carried out on a 2D square lattice for various surface fractions of second phase particles for over 50,000 iterations. The observations are in good agreement with known theoretical and experimental results with respect to both growth kinetics as well as grain size distribution. Further, the average grain size and the largest grain size were computed for various surface fractions which have indicated normal grain growth and microstructure homogeneity. The surface fraction of the second phase particles interacting with the grain boundaries (), hitherto not computed through the simulation route, is shown to vary inversely as the average grain size due to Zener pinning.
Schlesinger, Daniel; Sellberg, Jonas A; Nilsson, Anders; Pettersson, Lars G M
2016-03-28
In the present study, we investigate the process of evaporative cooling of nanometer-sized droplets in vacuum using molecular dynamics simulations with the TIP4P/2005 water model. The results are compared to the temperature evolution calculated from the Knudsen theory of evaporation which is derived from kinetic gas theory. The calculated and simulation results are found to be in very good agreement for an evaporation coefficient equal to unity. Our results are of interest to experiments utilizing droplet dispensers as well as to cloud micro-physics.
Lantz, Jonas; Ebbers, Tino; Karlsson, Matts
2012-11-01
In this study, turbulent kinetic energy (TKE) in an aortic coarctation was studied using both a numerical technique (large eddy simulation, LES) and in vivo measurements using magnetic resonance imaging (MRI). High levels of TKE are undesirable, as kinetic energy is extracted from the mean flow to feed the turbulent fluctuations. The patient underwent surgery to widen the coarctation, and the flow before and after surgery was computed and compared to MRI measurements. The resolution of the MRI was about 7 × 7 voxels in axial cross-section while 50x50 mesh cells with increased resolution near the walls was used in the LES simulation. In general, the numerical simulations and MRI measurements showed that the aortic arch had no or very low levels of TKE, while elevated values were found downstream the coarctation. It was also found that TKE levels after surgery were lowered, indicating that the diameter of the constriction was increased enough to decrease turbulence effects. In conclusion, both the numerical simulation and MRI measurements gave very similar results, thereby validating the simulations and suggesting that MRI measured TKE can be used as an initial estimation in clinical practice, while LES results can be used for detailed quantification and further research of aortic flows.
Hybrid TS fuzzy modelling and simulation for chaotic Lorenz system
Institute of Scientific and Technical Information of China (English)
Li De-Quan
2006-01-01
The projection of the chaotic attractor observed from the Lorenz system in the X-Z plane is like a butterfly, hence the classical Lorenz system is widely known as the butterfly attractor, and has served as a prototype model for studying chaotic behaviour since it was coined. In this work we take one step further to investigate some fundamental dynamic behaviours of a novel hybrid Takagi-Sugeno (TS) fuzzy Lorenz-type system, which is essentially derived from the delta-operator-based TS fuzzy modelling for complex nonlinear systems, and contains the original Lorenz system of continuous-time TS fuzzy form as a special case. By simply and appropriately tuning the additional parametric perturbations in the two-rule hybrid TS fuzzy Lorenz-type system, complex (two-wing) butterfly attractors observed from this system in the three dimensional (3D) X-Y-Z space are created, which have not yet been reported in the literature, and the forming mechanism of the compound structures have been numerically investigated.
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.
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.
Jabbari, Esmaiel; Yang, Xiaoming; Moeinzadeh, Seyedsina; He, Xuezhong
2013-01-01
An exciting approach to tumor delivery is encapsulation of the drug in self-assembled polymer-peptide nanoparticles. The objective of this work was to synthesize a conjugate of low molecular weight polylactide (LMW PLA) and V6K2 peptide, and investigate self-assembly, drug release kinetics, cell uptake and toxicity, drug pharmacokinetics, and tumor cell invasion with Doxorubicin (DOX) or paclitaxel (PTX). The results for PLA-V6K2 self-assembled NPs were compared with those of polyethylene glycol stabilized PLA (PLA-EG) NPs. The size of PLA-V6K2 and PLA-EG NPs were 100±20 and 130±50 nm, respectively, with polydispersity index of 1.04 and 1.14. The encapsulation efficiency of DOX in PLA-V6K2 and PLA-EG NPs was 44±9% and 55±5%, respectively, and that of PTX was >90 for both NP types. The release of DOX and PTX from PLA-V6K2 was slower than that of PLA-EG and the release rate was relatively constant with time. Based on molecular dynamic simulation, the less hydrophobic DOX was distributed in the lactide core as well as the peptide shell while the hydrophobic PTX was localized mainly to the lactide core. PLA-V6K2 NPs had significantly higher cell uptake by 4T1 mouse breast carcinoma cells compared to PLA-EG NPs, which was attributed to the electrostatic interactions between the peptide and negatively charged moieties on the cell membrane. PLA-V6K2 NPs showed no toxicity to marrow stromal cells. DOX loaded PLA-V6K2 NPs showed higher toxicity to 4T1 cells and the DNA damage response and apoptosis was delayed compared to the free DOX. DOX or PTX encapsulated in PLA-V6K2 NPs significantly reduced invasion of 4T1 cells compared to those cells treated with the drug in PLA-EG NPs. Invasion of 4T1 cells treated with DOX in PLA-V6K2 and PLA-EG NPs was 5±1% and 30±5%, respectively, and that of PTX was 11±2% and 40±7%. The AUC of DOX in PLA-V6K2 NPs was 67% and 21% higher than those of free DOX and PLA-EG NPs, respectively. DOX loaded PLA-V6K2 NPs injected in C3He
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
Kinetic simulation of the electron-cyclotron maser instability: effect of a finite source size
Kuznetsov, A A
2012-01-01
The electron-cyclotron maser instability is widespread in the Universe, producing, e.g., radio emission of the magnetized planets and cool substellar objects. Diagnosing the parameters of astrophysical radio sources requires comprehensive nonlinear simulations of the radiation process. We simulate the electron-cyclotron maser instability in a very low-beta plasma. The model used takes into account the radiation escape from the source region and the particle flow through this region. We developed a kinetic code to simulate the time evolution of an electron distribution in a radio emission source. The model includes the terms describing the particle injection to and escape from the emission source region. The spatial escape of the emission from the source is taken into account by using a finite amplification time. The unstable electron distribution of the horseshoe type is considered. A number of simulations were performed for different parameter sets typical of the magnetospheres of planets and ultracool dwarf...
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.
Hybrid Modeling and Simulation of Automotive Supply Chain Network
Directory of Open Access Journals (Sweden)
Wen Wang
2013-07-01
Full Text Available According to the operation of automotive supply chain and the features of various simulation methods, we create and simulate a automotive supply chain network model with the core enterprise of two vehicle manufacturers, consisting of several parts suppliers, vehicle distributors and logistics service providers. On this basis of a conceptual model including the establishment of enterprise layer, business layer and operation layer, we establish a detailed model of the network system according to the network structure of automotive supply chain, the operation process and the internal business process of core enterprises; then we use System Dynamics (SD, Discrete Event Simulation (DES and Agent Based Modeling (ABM to describe the operating state of each node in the network model. We execute and analyze the simulation model of the whole network system described by Anylogic, using the results of the distributors’ inventory, inventory cost and customer’s satisfaction to prove the effectiveness of the model.
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.
Khalil, Nagi; Garzó, Vicente
2014-04-28
The homogeneous state of a binary mixture of smooth inelastic hard disks or spheres is analyzed. The mixture is driven by a thermostat composed by two terms: a stochastic force and a drag force proportional to the particle velocity. The combined action of both forces attempts to model the interaction of the mixture with a bath or surrounding fluid. The problem is studied by means of two independent and complementary routes. First, the Enskog kinetic equation with a Fokker-Planck term describing interactions of particles with thermostat is derived. Then, a scaling solution to the Enskog kinetic equation is proposed where the dependence of the scaled distributions φi of each species on the granular temperature occurs not only through the dimensionless velocity c = v/v0 (v0 being the thermal velocity) but also through the dimensionless driving force parameters. Approximate forms for φi are constructed by considering the leading order in a Sonine polynomial expansion. The ratio of kinetic temperatures T1/T2 and the fourth-degree velocity moments λ1 and λ2 (which measure non-Gaussian properties of φ1 and φ2, respectively) are explicitly determined as a function of the mass ratio, size ratio, composition, density, and coefficients of restitution. Second, to assess the reliability of the theoretical results, molecular dynamics simulations of a binary granular mixture of spheres are performed for two values of the coefficient of restitution (α = 0.9 and 0.8) and three different solid volume fractions (ϕ = 0.00785, 0.1, and 0.2). Comparison between kinetic theory and computer simulations for the temperature ratio shows excellent agreement, even for moderate densities and strong dissipation. In the case of the cumulants λ1 and λ2, good agreement is found for the lower densities although significant discrepancies between theory and simulation are observed with increasing density.
2D hybrid simulations of super-diffusion at the magnetopause driven by Kelvin-Helmholtz instability
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
This manuscript describes the self-consistent simulation of diffusion at the magnetopause driven by Kelvin-Helmholtz (KH) instability. Two-dimensional hybrid (kinetic ions, fluid electrons) simulations of the most KH-unstable configuration where the shear flow is oriented perpendicular to the uniform magnetic field are carried out. The motion of the simulation particles are tracked during the run and their mean-square displacement normal to the magnetopause is calculated from which diffusion coefficients are determined. The diffusion coefficients are found to be time dependent, with D{sub x} {proportional_to} t{sup {alpha}}, where {alpha} > 1. Additionally, the probability distribution functions (PDF) of the 'jump lengths' the particles make over time are found to be non-gaussian. Such time-dependent diffusion coefficients and non-gaussian PDF's have been associated with so-called 'super-diffusion', in which diffusive mixing of particles is enhanced over classical diffusion. The results indicate that while turbulence associated with the break-down of vortices contributes to this enhanced diffusion, it is the growth of large-scale, coherent vortices is the more important process in facilitating it.
Plasma simulation in a hybrid ion electric propulsion system
Jugroot, Manish; Christou, Alex
2015-04-01
An exciting possibility for the next generation of satellite technology is the microsatellite. These satellites, ranging from 10-500 kg, can offer advantages in cost, reduced risk, and increased functionality for a variety of missions. For station keeping and control of these satellites, a suitable compact and high efficiency thruster is required. Electrostatic propulsion provides a promising solution for microsatellite thrust due to their high specific impulse. The rare gas propellant is ionized into plasma and generates a beam of high speed ions by electrostatic processes. A concept explored in this work is a hybrid combination of dc ion engines and hall thrusters to overcome space-charge and lifetime limitations of current ion thruster technologies. A multiphysics space and time-dependent formulation was used to investigate and understand the underlying physical phenomena. Several regions and time scales of the plasma have been observed and will be discussed.
Hybrid stochastic simulation of reaction-diffusion systems with slow and fast dynamics
Energy Technology Data Exchange (ETDEWEB)
Strehl, Robert; Ilie, Silvana, E-mail: silvana@ryerson.ca [Department of Mathematics, Ryerson University, Toronto, Ontario M5B 2K3 (Canada)
2015-12-21
In this paper, we present a novel hybrid method to simulate discrete stochastic reaction-diffusion models arising in biochemical signaling pathways. We study moderately stiff systems, for which we can partition each reaction or diffusion channel into either a slow or fast subset, based on its propensity. Numerical approaches missing this distinction are often limited with respect to computational run time or approximation quality. We design an approximate scheme that remedies these pitfalls by using a new blending strategy of the well-established inhomogeneous stochastic simulation algorithm and the tau-leaping simulation method. The advantages of our hybrid simulation algorithm are demonstrated on three benchmarking systems, with special focus on approximation accuracy and efficiency.
Hybrid particle-field molecular dynamics simulations for dense polymer systems.
Milano, Giuseppe; Kawakatsu, Toshihiro
2009-06-07
We propose a theoretical scheme for a hybrid simulation technique where self-consistent field theory and molecular dynamics simulation are combined (MD-SCF). We describe the detail of the main implementation issues on the evaluation of a smooth three-dimensional spatial density distribution and its special gradient based on the positions of particles. The treatments of our multiscale model system on an atomic scale or on a specific coarse-grained scale are carefully discussed. We perform a series of test simulations on this hybrid model system and compare the structural correlations on the atomic scale with those of classical MD simulations. The results are very encouraging and open a way to an efficient strategy that possess the main advantages common to the SCF and the atomistic approaches, while avoiding the disadvantages of each of the treatments.
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
Dynamic Simulation of Carbonate Fuel Cell-Gas Turbine Hybrid Systems
Energy Technology Data Exchange (ETDEWEB)
Roberts, R.A. (U. of California, Irvine, CA); Brouwer, J. (U. of California, Irvine, CA); Liese, E.A.; Gemmen, R.S.
2006-04-01
Hybrid fuel cell/gas turbine systems provide an efficient means of producing electricity from fossil fuels with ultra low emissions. However, there are many significant challenges involved in integrating the fuel cell with the gas turbine and other components of this type of system. The fuel cell and the gas turbine must maintain efficient operation and electricity production while protecting equipment during perturbations that may occur when the system is connected to the utility grid or in stand-alone mode. This paper presents recent dynamic simulation results from two laboratories focused on developing tools to aid in the design and dynamic analyses of hybrid fuel cell systems. The simulation results present the response of a carbonate fuel cell/gas turbine, or molten carbonate fuel cell/gas turbine, (MCFC/GT) hybrid system to a load demand perturbation. Initial results suggest that creative control strategies will be needed to ensure a flexible system with wide turndown and robust dynamic operation.
Development of a hybrid deterministic/stochastic method for 1D nuclear reactor kinetics
Terlizzi, Stefano; Rahnema, Farzad; Zhang, Dingkang; Dulla, Sandra; Ravetto, Piero
2015-12-01
A new method has been implemented for solving the time-dependent neutron transport equation efficiently and accurately. This is accomplished by coupling the hybrid stochastic-deterministic steady-state coarse-mesh radiation transport (COMET) method [1,2] with the new predictor-corrector quasi-static method (PCQM) developed at Politecnico di Torino [3]. In this paper, the coupled method is implemented and tested in 1D slab geometry.
Development of a hybrid deterministic/stochastic method for 1D nuclear reactor kinetics
Energy Technology Data Exchange (ETDEWEB)
Terlizzi, Stefano; Dulla, Sandra; Ravetto, Piero [Politecnico di Torino, Corso Duca degli Abruzzi, 24 10129, Torino (Italy); Rahnema, Farzad, E-mail: farzad@gatech.edu [Nuclear & Radiological Engineering and Medical Physics Programs, Georgia Institute of Technology, 770 State Street NW, Atlanta, Ga, 30332-0745 (United States); Nuclear & Radiological Engineering and Medical Physics Programs, Georgia Institute of Technology, 770 State Street NW, Atlanta, Ga, 30332-0745 (United States); Zhang, Dingkang [Nuclear & Radiological Engineering and Medical Physics Programs, Georgia Institute of Technology, 770 State Street NW, Atlanta, Ga, 30332-0745 (United States)
2015-12-31
A new method has been implemented for solving the time-dependent neutron transport equation efficiently and accurately. This is accomplished by coupling the hybrid stochastic-deterministic steady-state coarse-mesh radiation transport (COMET) method [1,2] with the new predictor-corrector quasi-static method (PCQM) developed at Politecnico di Torino [3]. In this paper, the coupled method is implemented and tested in 1D slab geometry.
Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics.
Petsev, Nikolai D; Leal, L Gary; Shell, M Scott
2015-01-28
We present a new multiscale simulation methodology for coupling a region with atomistic detail simulated via molecular dynamics (MD) to a numerical solution of the fluctuating Navier-Stokes equations obtained from smoothed dissipative particle dynamics (SDPD). In this approach, chemical potential gradients emerge due to differences in resolution within the total system and are reduced by introducing a pairwise thermodynamic force inside the buffer region between the two domains where particles change from MD to SDPD types. When combined with a multi-resolution SDPD approach, such as the one proposed by Kulkarni et al. [J. Chem. Phys. 138, 234105 (2013)], this method makes it possible to systematically couple atomistic models to arbitrarily coarse continuum domains modeled as SDPD fluids with varying resolution. We test this technique by showing that it correctly reproduces thermodynamic properties across the entire simulation domain for a simple Lennard-Jones fluid. Furthermore, we demonstrate that this approach is also suitable for non-equilibrium problems by applying it to simulations of the start up of shear flow. The robustness of the method is illustrated with two different flow scenarios in which shear forces act in directions parallel and perpendicular to the interface separating the continuum and atomistic domains. In both cases, we obtain the correct transient velocity profile. We also perform a triple-scale shear flow simulation where we include two SDPD regions with different resolutions in addition to a MD domain, illustrating the feasibility of a three-scale coupling.
Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics
Energy Technology Data Exchange (ETDEWEB)
Petsev, Nikolai D.; Leal, L. Gary; Shell, M. Scott [Department of Chemical Engineering, University of California at Santa Barbara, Santa Barbara, California 93106-5080 (United States)
2015-01-28
We present a new multiscale simulation methodology for coupling a region with atomistic detail simulated via molecular dynamics (MD) to a numerical solution of the fluctuating Navier-Stokes equations obtained from smoothed dissipative particle dynamics (SDPD). In this approach, chemical potential gradients emerge due to differences in resolution within the total system and are reduced by introducing a pairwise thermodynamic force inside the buffer region between the two domains where particles change from MD to SDPD types. When combined with a multi-resolution SDPD approach, such as the one proposed by Kulkarni et al. [J. Chem. Phys. 138, 234105 (2013)], this method makes it possible to systematically couple atomistic models to arbitrarily coarse continuum domains modeled as SDPD fluids with varying resolution. We test this technique by showing that it correctly reproduces thermodynamic properties across the entire simulation domain for a simple Lennard-Jones fluid. Furthermore, we demonstrate that this approach is also suitable for non-equilibrium problems by applying it to simulations of the start up of shear flow. The robustness of the method is illustrated with two different flow scenarios in which shear forces act in directions parallel and perpendicular to the interface separating the continuum and atomistic domains. In both cases, we obtain the correct transient velocity profile. We also perform a triple-scale shear flow simulation where we include two SDPD regions with different resolutions in addition to a MD domain, illustrating the feasibility of a three-scale coupling.
Janssen, R M J; Endo, A; Ferrari, L; Yates, S J C; Baryshev, A M; Klapwijk, T M
2014-01-01
In the next decades millimeter and sub-mm astronomy requires large format imaging arrays and broad-band spectrometers to complement the high spatial and spectral resolution of the Atacama Large Millimeter/sub-millimeter Array. The desired sensors for these instruments should have a background limited sensitivity and a high optical efficiency and enable arrays thousands of pixels in size. Hybrid microwave kinetic inductance detectors consisting of NbTiN and Al have shown to satisfy these requirements. We present the second generation hybrid NbTiN-Al MKIDs, which are photon noise limited in both phase and amplitude readout for loading levels $P_{850GHz} \\geq 10$ fW. Thanks to the increased responsivity, the photon noise level achieved in phase allows us to simultaneously read out approximately 8000 pixels using state-of-the-art electronics. In addition, the choice of superconducting materials and the use of a Si lens in combination with a planar antenna gives these resonators the flexibility to operate within t...
A multi-scale code for flexible hybrid simulations
Leukkunen, L; Lopez-Acevedo, O
2012-01-01
Multi-scale computer simulations combine the computationally efficient classical algorithms with more expensive but also more accurate ab-initio quantum mechanical algorithms. This work describes one implementation of multi-scale computations using the Atomistic Simulation Environment (ASE). This implementation can mix classical codes like LAMMPS and the Density Functional Theory-based GPAW. Any combination of codes linked via the ASE interface however can be mixed. We also introduce a framework to easily add classical force fields calculators for ASE using LAMMPS, which also allows harnessing the full performance of classical-only molecular dynamics. Our work makes it possible to combine different simulation codes, quantum mechanical or classical, with great ease and minimal coding effort.
Accelerated stochastic and hybrid methods for spatial simulations of reaction-diffusion systems
Rossinelli, D; Bayati, B; Koumoutsakos, P.
2008-01-01
Spatial distributions characterize the evolution of reaction-diffusion models of several physical, chemical, and biological systems. We present two novel algorithms for the efficient simulation of these models: Spatial т-Leaping (Sт -Leaping), employing a unified acceleration of the stochastic simulation of reaction and diffusion, and Hybrid т-Leaping (Hт-Leaping), combining a deterministic diffusion approximation with a т-Leaping acceleration of the stochastic reactions. The algorithms are v...
An atomistic-continuum hybrid simulation of fluid flows over superhydrophobic surfaces
Li, Qiang; He, Guo-Wei
2009-01-01
Recent experiments have found that slip length could be as large as on the order of 1 μm for fluid flows over superhydrophobic surfaces. Superhydrophobic surfaces can be achieved by patterning roughness on hydrophobic surfaces. In the present paper, an atomistic-continuum hybrid approach is developed to simulate the Couette flows over superhydrophobic surfaces, in which a molecular dynamics simulation is used in a small region near the superhydrophobic surface where the continuum assumption i...
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.
Korla, Kalyani; Vadlakonda, Lakshmipathi; Mitra, Chanchal K
2015-01-01
In the present work, we have kinetically simulated two mitochondrial shuttles, malate-aspartate shuttle (used for transferring reducing equivalents) and citrate-pyruvate shuttle (used for transferring carbon skeletons). However, the functions of these shuttles are not limited to the points mentioned above, and they can be used in different arrangements to meet different cellular requirements. Both the shuttles are intricately associated with Krebs cycle through the metabolites involved. The study of this system of shuttles and Krebs cycle explores the response of the system in different metabolic environments. Here, we have simulated these subsets individually and then combined them to study the interactions among them and to bring out the dynamics of these pathways in focus. Four antiports and a pyruvate pump were modelled along with the metabolic reactions on both sides of the inner mitochondrial membrane. Michaelis-Menten approach was extended for deriving rate equations of every component of the system. Kinetic simulation was carried out using ordinary differential equation solver in GNU Octave. It was observed that all the components attained steady state, sooner or later, depending on the system conditions. Progress curves and phase plots were plotted to understand the steady state behaviour of the metabolites involved. A comparative analysis between experimental and simulated data show fair agreement thus validating the usefulness and applicability of the model.
Coupled Kinetic-MHD Simulations of Divertor Heat Load with ELM Perturbations
Cummings, Julian; Chang, C. S.; Park, Gunyoung; Sugiyama, Linda; Pankin, Alexei; Klasky, Scott; Podhorszki, Norbert; Docan, Ciprian; Parashar, Manish
2010-11-01
The effect of Type-I ELM activity on divertor plate heat load is a key component of the DOE OFES Joint Research Target milestones for this year. In this talk, we present simulations of kinetic edge physics, ELM activity, and the associated divertor heat loads in which we couple the discrete guiding-center neoclassical transport code XGC0 with the nonlinear extended MHD code M3D using the End-to-end Framework for Fusion Integrated Simulations, or EFFIS. In these coupled simulations, the kinetic code and the MHD code run concurrently on the same massively parallel platform and periodic data exchanges are performed using a memory-to-memory coupling technology provided by EFFIS. The M3D code models the fast ELM event and sends frequent updates of the magnetic field perturbations and electrostatic potential to XGC0, which in turn tracks particle dynamics under the influence of these perturbations and collects divertor particle and energy flux statistics. We describe here how EFFIS technologies facilitate these coupled simulations and discuss results for DIII-D, NSTX and Alcator C-Mod tokamak discharges.
Hybrid simulations : combining atomistic and coarse-grained force fields using virtual sites
Rzepiela, Andrzej J.; Louhivuori, Martti; Peter, Christine; Marrink, Siewert J.
2011-01-01
Hybrid simulations, in which part of the system is represented at atomic resolution and the remaining part at a reduced, coarse-grained, level offer a powerful way to combine the accuracy associated with the atomistic force fields to the sampling speed obtained with coarse-grained (CG) potentials. I
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.
Kartsan, I. N.; Tyapkin, V. N.; Dmitriev, D. D.; Goncharov, A. E.; Zelenkov, P. V.; Kovalev, I. V.
2016-11-01
This paper considers the simulation of adaptive nulling mechanism patterns in hybrid reflector antenna systems with a 19-element feed element, in which the radiation pattern is formed as a cluster. Incidents of broadband and narrowband interference are studied in the article.
Leonardis, E; Chapman, S C; Daughton, W; Roytershteyn, V; Karimabadi, H
2013-05-17
Recent fully nonlinear, kinetic three-dimensional simulations of magnetic reconnection [W. Daughton et al., Nat. Phys. 7, 539 (2011)] evolve structures and exhibit dynamics on multiple scales, in a manner reminiscent of turbulence. These simulations of reconnection are among the first to be performed at sufficient spatiotemporal resolution to allow formal quantitative analysis of statistical scaling, which we present here. We find that the magnetic field fluctuations generated by reconnection are anisotropic, have nontrivial spatial correlation, and exhibit the hallmarks of finite range fluid turbulence: they have non-Gaussian distributions, exhibit extended self-similarity in their scaling, and are spatially multifractal. Furthermore, we find that the rate at which the fields do work on the particles, J · E, is also multifractal, so that magnetic energy is converted to plasma kinetic energy in a manner that is spatially intermittent. This suggests that dissipation in this sense in collisionless reconnection on kinetic scales has an analogue in fluidlike turbulent phenomenology, in that it proceeds via multifractal structures generated by an intermittent cascade.
Simulating galaxy formation with black hole driven thermal and kinetic feedback
Weinberger, Rainer; Springel, Volker; Hernquist, Lars; Pillepich, Annalisa; Marinacci, Federico; Pakmor, Rüdiger; Nelson, Dylan; Genel, Shy; Vogelsberger, Mark; Naiman, Jill; Torrey, Paul
2017-03-01
The inefficiency of star formation in massive elliptical galaxies is widely believed to be caused by the interactions of an active galactic nucleus (AGN) with the surrounding gas. Achieving a sufficiently rapid reddening of moderately massive galaxies without expelling too many baryons has however proven difficult for hydrodynamical simulations of galaxy formation, prompting us to explore a new model for the accretion and feedback effects of supermassive black holes. For high-accretion rates relative to the Eddington limit, we assume that a fraction of the accreted rest mass energy heats the surrounding gas thermally, similar to the 'quasar mode' in previous work. For low-accretion rates, we invoke a new, pure kinetic feedback model that imparts momentum to the surrounding gas in a stochastic manner. These two modes of feedback are motivated both by theoretical conjectures for the existence of different types of accretion flows as well as recent observational evidence for the importance of kinetic AGN winds in quenching galaxies. We find that a large fraction of the injected kinetic energy in this mode thermalizes via shocks in the surrounding gas, thereby providing a distributed heating channel. In cosmological simulations, the resulting model produces red, non-star-forming massive elliptical galaxies, and achieves realistic gas fractions, black hole growth histories and thermodynamic profiles in large haloes.
Bai, Song; Jiang, Jun; Zhang, Qun; Xiong, Yujie
2015-05-21
Charge kinetics is highly critical in determining the quantum efficiency of solar-to-chemical conversion in photocatalysis, and this includes, but is not limited to, the separation of photoexcited electron-hole pairs, utilization of plasmonic hot carriers and delivery of photo-induced charges to reaction sites, as well as activation of reactants by energized charges. In this review, we highlight the recent progress on probing and steering charge kinetics toward designing highly efficient photocatalysts and elucidate the fundamentals behind the combinative use of controlled synthesis, characterization techniques (with a focus on spectroscopic characterizations) and theoretical simulations in photocatalysis studies. We first introduce the principles of various processes associated with charge kinetics that account for or may affect photocatalysis, from which a set of parameters that are critical to photocatalyst design can be summarized. We then outline the design rules for photocatalyst structures and their corresponding synthetic approaches. The implementation of characterization techniques and theoretical simulations in different steps of photocatalysis, together with the associated fundamentals and working mechanisms, are also presented. Finally, we discuss the challenges and opportunities for photocatalysis research at this unique intersection as well as the potential impact on other research fields.
HIDENEK: An implicit particle simulation of kinetic-MHD phenomena in three-dimensional plasmas
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 stable 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-frquency 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 link 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 the plasma particles.
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...... the continuous-spin model is reduced to a discrete Potts-like model, with the same parameters, the exponent is found to be consistent with the classical Allen-Cahn exponent n = 1/2.......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...... transformations, surface reconstructions, and magnetic transitions. No external impurities are introduced, but the model has a number of intrinsic, annealable pinning mechanisms, which strongly influences the growth kinetics. It allows a study of pinning effects of three kinds: (a) pinning of domain walls...
Gyrokinetic and kinetic particle-in-cell simulations of guide-field reconnection
Munoz Sepulveda, Patricio Alejandro; Büchner, Jörg; Kilian, Patrick; Told, Daniel; Jenko, Frank
2016-07-01
Fully kinetic Particle-in-Cell (PIC) simulations of (strong) guide-field reconnection can be computationally very demanding, due to the intrinsic stability and accuracy conditions required by this numerical method. One convenient approach to circumvent this issue is using gyrokinetic theory, an approximation of the Vlasov-Maxwell equations for strongly magnetized plasmas that eliminates the fast gyromotion, and thus reduces the computational cost. Although previous works have started to compare the features of reconnection between both approaches, a complete understanding of the differences is far from being complete. This knowledge is essential to discern the limitations of the gyrokinetic simulations of magnetic reconnection when applied to scenarios with moderate guide fields, such as the Solar corona, in contrast to most of the fusion/laboratory plasmas. We extend a previous work by our group, focused in the differences in the macroscopic flows, by analyzing the heating processes and non-thermal features developed by reconnection between both plasma approximations. We relate these processes by identifying some high-frequency cross-streaming instabilities appearing only in the fully kinetic approach. We characterize the effects of these phenonema such as anisotropic electron heating, beam formation and turbulence under different parameter regimes. And finally, we identify the conditions under which these instabilities tends to become negligible in the fully kinetic model, and thus a comparison with gyrokinetic theory becomes more reliable.
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.
Innocenti, M. E.; Norgren, C.; Newman, D.; Goldman, M.; Markidis, S.; Lapenta, G.
2016-05-01
The newly developed fully kinetic, semi-implicit, adaptive multi-level multi-domain (MLMD) method is used to simulate, at realistic mass ratio, the development of the lower hybrid drift instability (LHDI) in the terrestrial magnetotail over a large wavenumber range and at a low computational cost. The power spectra of the perpendicular electric field and of the fluctuations of the parallel magnetic field are studied at wavenumbers and times that allow to appreciate the onset of the electrostatic and electromagnetic LHDI branches and of the kink instability. The coupling between electric and magnetic field fluctuations observed by Norgren et al. ["Lower hybrid drift waves: Space observations," Phys. Rev. Lett. 109, 055001 (2012)] for high wavenumber LHDI waves in the terrestrial magnetotail is verified. In the MLMD simulations presented, a domain ("coarse grid") is simulated with low resolution. A small fraction of the entire domain is then simulated with higher resolution also ("refined grid") to capture smaller scale, higher frequency processes. Initially, the MLMD method is validated for LHDI simulations. MLMD simulations with different levels of grid refinement are validated against the standard semi-implicit particle in cell simulations of domains corresponding to both the coarse and the refined grid. Precious information regarding the applicability of the MLMD method to turbulence simulations is derived. The power spectra of MLMD simulations done with different levels of refinements are then compared. They consistently show a break in the magnetic field spectra at k⊥di˜30 , with di the ion skin depth and k⊥ the perpendicular wavenumber. The break is observed at early simulated times, Ωcit <6 , with Ωci the ion cyclotron frequency. It is due to the initial decoupling of electric and magnetic field fluctuations at intermediate and low wavenumbers, before the development of the electromagnetic LHDI branch. Evidence of coupling between electric and magnetic
Simulating galaxy formation with black hole driven thermal and kinetic feedback
Weinberger, Rainer; Hernquist, Lars; Pillepich, Annalisa; Marinacci, Federico; Pakmor, Rüdiger; Nelson, Dylan; Genel, Shy; Vogelsberger, Mark; Naiman, Jill; Torrey, Paul
2016-01-01
The inefficiency of star formation in massive elliptical galaxies is widely believed to be caused by the interactions of an active galactic nucleus (AGN) with the surrounding gas. Achieving a sufficiently rapid reddening of moderately massive galaxies without expelling too many baryons has however proven difficult for hydrodynamical simulations of galaxy formation, prompting us to explore a new model for the accretion and feedback effects of supermassive black holes. For high accretion rates relative to the Eddington limit, we assume that a fraction of the accreted rest mass energy heats the surrounding gas thermally, similar to the `quasar mode' in previous work. For low accretion rates, we invoke a new, pure kinetic feedback model which imparts momentum into the surrounding gas in a stochastic manner. These two modes of feedback are motivated both by theoretical conjectures for the existence of different types of accretion flows as well as recent observational evidence for the importance of kinetic AGN wind...
Yasuda, Shugo
2015-01-01
A Monte Carlo simulation for the chemotactic bacteria is developed on the basis of the kinetic modeling, i.e., the Boltzmann transport equation, and applied to the one-dimensional traveling population wave in a micro channel.In this method, the Monte Carlo method, which calculates the run-and-tumble motions of bacteria, is coupled with a finite volume method to solve the macroscopic transport of the chemical cues in the field. The simulation method can successfully reproduce the traveling population wave of bacteria which was observed experimentally. The microscopic dynamics of bacteria, e.g., the velocity autocorrelation function and velocity distribution function of bacteria, are also investigated. It is found that the bacteria which form the traveling population wave create quasi-periodic motions as well as a migratory movement along with the traveling population wave. Simulations are also performed with changing the sensitivity and modulation parameters in the response function of bacteria. It is found th...
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.
Energy Technology Data Exchange (ETDEWEB)
Brunner, S. [Centre de Recherches en Physique des Plasmas, Association Euratom-Confédération Suisse, Ecole Polytechnique Fédérale de Lausanne, Lausanne, (Switzerland); Berger, R. L. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Cohen, B. I. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Hausammann, L. [Centre de Recherches en Physique des Plasmas, Association Euratom-Confédération Suisse, Ecole Polytechnique Fédérale de Lausanne, Lausanne, (Switzerland); Valeo, E. J. [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States)
2014-10-01
Kinetic Vlasov simulations of one-dimensional finite amplitude Electron Plasma Waves are performed in a multi-wavelength long system. A systematic study of the most unstable linear sideband mode, in particular its growth rate γ and quasi- wavenumber δk, is carried out by scanning the amplitude and wavenumber of the initial wave. Simulation results are successfully compared against numerical and analytical solutions to the reduced model by Kruer et al. [Phys. Rev. Lett. 23, 838 (1969)] for the Trapped Particle Instability (TPI). A model recently suggested by Dodin et al. [Phys. Rev. Lett. 110, 215006 (2013)], which in addition to the TPI accounts for the so-called Negative Mass Instability because of a more detailed representation of the trapped particle dynamics, is also studied and compared with simulations.
Modeling and Simulation for Hybrid of PV-Wind system
Directory of Open Access Journals (Sweden)
Maged N. F. Nashed
2015-04-01
Full Text Available The rising consumption rate of fossil fuels causes a significant pollution impact on the atmosphere, unwanted greenhouse gases has drawn worldwide attention towards renewable energy sources. Moreover, in recent year’s generation of electricity using the different types of renewable sources are specifically evaluated in the economical performance of the overall equipment. This paper focuses on the modeling and analysis of a Standalone Photovoltaic (PV- wind energy hybrid generation system under different conditions using MATLAB. The proposed system consists of two renewable sources i.e. wind and solar energy. Modeling of PV array and wind turbine is explained. The wind subsystem is equipped of an induction generator. In photovoltaic system, the variable DC output voltage is controlled using buck-boost converter for the MPPT. These two systems are combined to operate in parallel and the common bus collects the total energy from the wind and PV systems are uses it to the load and with change the load
Yang, Kecheng; Różycki, Bartosz; Cui, Fengchao; Shi, Ce; Chen, Wenduo; Li, Yunqi
2016-01-01
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.
Kinetic AGN feedback effects on cluster cool cores simulated using SPH
Barai, Paramita; Murante, Giuseppe; Borgani, Stefano; Gaspari, Massimo; Granato, Gian Luigi; Monaco, Pierluigi; Ragone-Figueroa, Cinthia
2016-09-01
We implement novel numerical models of AGN feedback in the SPH code GADGET-3, where the energy from a supermassive black hole (BH) is coupled to the surrounding gas in the kinetic form. Gas particles lying inside a bi-conical volume around the BH are imparted a one-time velocity (10 000 km s-1) increment. We perform hydrodynamical simulations of isolated cluster (total mass 1014 h-1 M⊙), which is initially evolved to form a dense cool core, having central T ≤ 106 K. A BH resides at the cluster centre, and ejects energy. The feedback-driven fast wind undergoes shock with the slower moving gas, which causes the imparted kinetic energy to be thermalized. Bipolar bubble-like outflows form propagating radially outward to a distance of a few 100 kpc. The radial profiles of median gas properties are influenced by BH feedback in the inner regions (r < 20-50 kpc). BH kinetic feedback, with a large value of the feedback efficiency, depletes the inner cool gas and reduces the hot gas content, such that the initial cool core of the cluster is heated up within a time 1.9 Gyr, whereby the core median temperature rises to above 107 K, and the central entropy flattens. Our implementation of BH thermal feedback (using the same efficiency as kinetic), within the star formation model, cannot do this heating, where the cool core remains. The inclusion of cold gas accretion in the simulations produces naturally a duty cycle of the AGN with a periodicity of 100 Myr.
Hybrid airfoil design methods for full-scale ice accretion simulation
Saeed, Farooq
The objective of this thesis is to develop a design method together with a design philosophy that allows the design of "subscale" or "hybrid" airfoils that simulate fullscale ice accretions. These subscale or hybrid airfoils have full-scale leading edges and redesigned aft-sections. A preliminary study to help develop a design philosophy for the design of hybrid airfoils showed that hybrid airfoils could be designed to simulate full-scale airfoil droplet-impingement characteristics and, therefore, ice accretion. The study showed that the primary objective in such a design should be to determine the aft section profile that provides the circulation necessary for simulating full-scale airfoil droplet-impingement characteristics. The outcome of the study, therefore, reveals circulation control as the main design variable. To best utilize this fact, this thesis describes two innovative airfoil design methods for the design of hybrid airfoils. Of the two design methods, one uses a conventional flap system while the other only suggests the use of boundary-layer control through slot-suction on the airfoil upper surface as a possible alternative for circulation control. The formulation of each of the two design methods is described in detail, and the results from each method are validated using wind-tunnel test data. The thesis demonstrates the capabilities of each method with the help of specific design examples highlighting their application potential. In particular, the flap-system based hybrid airfoil design method is used to demonstrate the design of a half-scale hybrid model of a full-scale airfoil that simulates full-scale ice accretion at both the design and off-design conditions. The full-scale airfoil used is representative of a scaled modern business-jet main wing section. The study suggests some useful advantages of using hybrid airfoils as opposed to full-scale airfoils for a better understanding of the ice accretion process and the related issues. Results
3D hybrid simulations with gyrokinetic particle ions and fluid electrons
Energy Technology Data Exchange (ETDEWEB)
Belova, E.V.; Park, W.; Fu, G.Y. [Princeton Univ., NJ (United States). Plasma Physics Lab.; Strauss, H.R. [New York Univ., NY (United States); Sugiyama, L.E. [Massachusetts Inst. of Tech., Cambridge, MA (United States)
1998-12-31
The previous hybrid MHD/particle model (MH3D-K code) represented energetic ions as gyrokinetic (or drift-kinetic) particles coupled to MHD equations using the pressure or current coupling scheme. A small energetic to bulk ion density ratio was assumed, n{sub h}/n{sub b} {much_lt} 1, allowing the neglect of the energetic ion perpendicular inertia in the momentum equation and the use of MHD Ohm`s law E = {minus}v{sub b} {times} B. A generalization of this model in which all ions are treated as gyrokinetic/drift-kinetic particles and fluid description is used for the electron dynamics is considered in this paper.
Montoya, M; Rojas, J
2007-01-01
The mass and kinetic energy distribution of nuclear fragments from thermal neutron induced fission of 235U have been studied using a Monte-Carlo simulation. Besides reproducing the pronounced broadening on the standard deviation of the final fragment kinetic energy distribution $\\sigma_{e}(m)$ 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 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.
Xu, Qiyong; Tian, Ying; Wang, Shen; Ko, Jae Hac
2015-07-01
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 10months. 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 75d and 60d 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 133.4L/kgvs and 113.2L/kgvs. As for MSW with high content of food waste, leachate recirculation right after aeration stopped was not recommended due to VFA inhibition for methanogens.
Formation of Compact Clusters from High Resolution Hybrid Cosmological Simulations
Richardson, Mark L A; Gray, William J
2013-01-01
The early Universe hosted a large population of small dark matter `minihalos' that were too small to cool and form stars on their own. These existed as static objects around larger galaxies until acted upon by some outside influence. Outflows, which have been observed around a variety of galaxies, can provide this influence in such a way as to collapse, rather than disperse the minihalo gas. Gray & Scannapieco performed an investigation in which idealized spherically-symmetric minihalos were struck by enriched outflows. Here we perform high-resolution cosmological simulations that form realistic minihalos, which we then extract to perform a large suite of simulations of outflow-minihalo interactions including non-equilibrium chemical reactions. In all models, the shocked minihalo forms molecules through non-equilibrium reactions, and then cools to form dense chemically homogenous clumps of star-forming gas. The formation of these high-redshift clusters will be observable with the next generation of telesc...
Integrated Plasma Simulation of Lower Hybrid Current Drive in Tokamaks
Bonoli, P. T.; Wright, J. C.; Harvey, R. W.; Batchelor, D. B.; Berry, L. A.; Kessel, C. E.; Jardin, S. C.
2012-03-01
It has been shown in Alcator C-Mod that the onset time for sawteeth can be delayed significantly (up to 0.5 s) relative to ohmically heated plasmas, through the injection of off-axis LH current drive power [1]. We are simulating these experiments using the Integrated Plasma Simulator (IPS) [2], where the driven LH current density profiles are computed using a ray tracing component (GENRAY) and Fokker Planck code (CQL3D) [3] that are run in a tightly coupled time advance. The background plasma is evolved using the TSC transport code with the Porcelli sawtooth model [4]. Predictions of the driven LH current profiles will be compared with simpler ``reduced'' models for LHCD such as the LSC code which is implemented in TSC and which is also invoked within the IPS. [4pt] [1] C. E. Kessel et al, Bull. of the Am. Phys. Soc. 53, Poster PP6.00074 (2008). [0pt] [2] D. Batchelor et al, Journal of Physics: Conf. Series 125, 012039 (2008). [0pt] [3] R. W. Harvey and M. G. McCoy, Proc. of the IAEA Tech. Comm. Meeting on Simulation and Modeling of Therm. Plasmas, Montreal, Canada (1992). [0pt] [4] S. C. Jardin et al, J. Comp. Phys. 66, 481 (1986).
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.
A Simulation Model for the Toroidal Ion Temperature Gradient Instability with Fully Kinetic Ions
Sturdevant, Benjamin; Parker, Scott; Chen, Yang
2016-10-01
A simulation model for the toroidal ITG mode in which the ions follow the primitive Lorentz force equations of motion is presented. Such a model can provide an important validation tool or replacement for gyrokinetic ion models in applications where higher order terms may be important. A number of multiple-scale simulation techniques are employed in this work, based on the previous success in slab geometry with an implicit orbit averaged and sub-cycled δf model. For the toroidal geometry model, we have derived a particle integration scheme based on variational principles, which is demonstrated to produce stable and accurate ion trajectories on long time scales. Orbit averaging and sub-cycling will be implemented with the variational integration scheme. The inclusion of equilibrium gradients in the fully kinetic δf formulation is achieved through the use of a guiding center coordinate transformation of the weight equation. Simulation results for the fully kinetic ion model will be presented for the cyclone base case and comparisons will be made with gyrokinetic ion models.
Particle Size Effect on Wetting Kinetics of a Nanosuspension Drop: MD Simulations
Shi, Baiou; Webb, Edmund
The behavior of nano-fluids, or fluid suspensions containing nanoparticles, has garnered tremendous attention recently for applications in advanced manufacturing. In our previous results from MD simulations, for a wetting system with different advancing contact angles, cases where self-pinning was observed were compared to cases where it was not and relevant forces on particles at the contact line were computed. To advance this work, the roles of particle size and particle loading are examined. Results presented illustrate how particle size affects spreading kinetics and how this connects to dynamic droplet morphology and relevant forces that exist nearby the contact line region. Furthermore, increased particle size in simulations permits a more detailed investigation of particle/substrate interfacial contributions to behavior observed at the advancing contact line. Based on changes in spreading kinetics with particle size, forces between the particle and liquid front are predicted and compared to those computed from simulations. At high loading, particle/particle interactions become relevant and forces computed between particles entrained to an advancing contact line will be presented.
Monte Carlo simulation for kinetic chemotaxis model: An application to the traveling population wave
Yasuda, Shugo
2017-02-01
A Monte Carlo simulation of chemotactic bacteria is developed on the basis of the kinetic model and is applied to a one-dimensional traveling population wave in a microchannel. In this simulation, the Monte Carlo method, which calculates the run-and-tumble motions of bacteria, is coupled with a finite volume method to calculate the macroscopic transport of the chemical cues in the environment. The simulation method can successfully reproduce the traveling population wave of bacteria that was observed experimentally and reveal the microscopic dynamics of bacterium coupled with the macroscopic transports of the chemical cues and bacteria population density. The results obtained by the Monte Carlo method are also compared with the asymptotic solution derived from the kinetic chemotaxis equation in the continuum limit, where the Knudsen number, which is defined by the ratio of the mean free path of bacterium to the characteristic length of the system, vanishes. The validity of the Monte Carlo method in the asymptotic behaviors for small Knudsen numbers is numerically verified.
Burchardt, Malte; Träuble, Markus; Wittstock, Gunther
2009-06-15
The formalism for simulating scanning electrochemical microscopy (SECM) experiments by boundary element methods in three space coordinates has been extended to allow consideration of nonlinear boundary conditions. This is achieved by iteratively refining the boundary conditions that are encoded in a boundary condition matrix. As an example, the simulations are compared to experimental approach curves in the SECM feedback mode toward samples modified with glucose oxidase (GOx). The GOx layer was prepared by the layer-by-layer assembly of polyelectrolytes using glucose oxidase as one of the polyelectrolytes. The comparison of the simulated and experimental curves showed that under a wide range of experimentally accessible conditions approximations of the kinetics at the sample by first order models yield misleading results. The approach curves differ also qualitatively from curves calculated with first order models. As a consequence, this may lead to severe deviations when such curves are fitted to first order kinetic models. The use of linear approximations to describe the enzymatic reaction in SECM feedback experiments is justified only if the ratio of the mediator and Michaelis-Menten constant is equal to or smaller than 0.1 (deviation less than 10%).
Neumann, Martin; Zoppi, Marco
2002-03-01
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.
Chemical kinetic simulation of kerosene combustion in an individual flame tube
Directory of Open Access Journals (Sweden)
Wen Zeng
2014-05-01
Full Text Available The use of detailed chemical reaction mechanisms of kerosene is still very limited in analyzing the combustion process in the combustion chamber of the aircraft engine. In this work, a new reduced chemical kinetic mechanism for fuel n-decane, which selected as a surrogate fuel for kerosene, containing 210 elemental reactions (including 92 reversible reactions and 26 irreversible reactions and 50 species was developed, and the ignition and combustion characteristics of this fuel in both shock tube and flat-flame burner were kinetic simulated using this reduced reaction mechanism. Moreover, the computed results were validated by experimental data. The calculated values of ignition delay times at pressures of 12, 50 bar and equivalence ratio is 1.0, 2.0, respectively, and the main reactants and main products mole fractions using this reduced reaction mechanism agree well with experimental data. The combustion processes in the individual flame tube of a heavy duty gas turbine combustor were simulated by coupling this reduced reaction mechanism of surrogate fuel n-decane and one step reaction mechanism of surrogate fuel C12H23 into the computational fluid dynamics software. It was found that this reduced reaction mechanism is shown clear advantages in simulating the ignition and combustion processes in the individual flame tube over the one step reaction mechanism.
Ruopp, A.; Ruprecht, A.; Riedelbauch, S.; Arnaud, G.; Hamad, I.
2014-03-01
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.
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.
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
Modeling and Simulation of Metallurgical Process Based on Hybrid Petri Net
Ren, Yujuan; Bao, Hong
2016-11-01
In order to achieve the goals of energy saving and emission reduction of iron and steel enterprises, an increasing number of modeling and simulation technologies are used to research and analyse metallurgical production process. In this paper, the basic principle of Hybrid Petri net is used to model and analyse the Metallurgical Process. Firstly, the definition of Hybrid Petri Net System of Metallurgical Process (MPHPNS) and its modeling theory are proposed. Secondly, the model of MPHPNS based on material flow is constructed. The dynamic flow of materials and the real-time change of each technological state in metallurgical process are simulated vividly by using this model. The simulation process can implement interaction between the continuous event dynamic system and the discrete event dynamic system at the same level, and play a positive role in the production decision.
Chiadamrong, N.; Piyathanavong, V.
2017-04-01
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.
Ito, Atsushi M.; Takayama, Arimichi; Oda, Yasuhiro; Tamura, Tomoyuki; Kobayashi, Ryo; Hattori, Tatsunori; Ogata, Shuji; Ohno, Noriyasu; Kajita, Shin; Yajima, Miyuki; Noiri, Yasuyuki; Yoshimoto, Yoshihide; Saito, Seiki; Takamura, Shuichi; Murashima, Takahiro; Miyamoto, Mitsutaka; Nakamura, Hiroaki
2015-08-01
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.
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.
Development of a hybrid simulation course to reduce central line infections.
Clapper, Timothy
2012-05-01
Clinical educators are continually looking at ways to effectively deliver large amounts of information to their learners. Whether as a part of pre-course work or as a separate phase of training, there are numerous benefits to making information available to learners before conducting sessions that allow the learners to practice the skills. Hybrid courses consist of a mixture of online and on-site instruction and offer a viable option for clinical educators to consider, especially when their intended audience consists of thousands of learners. This article describes the experiences of a medical simulation center and the use of a hybrid curriculum technique to reduce central line infections.
Linse, Björn; Linse, Sara
2011-07-01
Severe conditions and lack of cure for many amyloid diseases make it highly desired to understand the underlying principles of formation of fibrillar aggregates (amyloid). Here, amyloid formation from peptides was studied using Monte Carlo simulations. Systems of 20, 50, 100, 200 or 500 hexapeptides were simulated. Association kinetics were modeled equal for fibrillar and other (inter- and intra-peptide) contacts and assumed to be faster the lower the effective contact order, which represents the distance in space. Attempts to form contacts were thus accepted with higher probability the lower the effective contact order, whereby formation of new contacts next to preexisting ones is favored by shorter physical separation. Kinetic discrimination was invoked by using two different life-times for formed contacts. Contacts within amyloid fibrils were assumed to have on average longer life-time than other contacts. We find that the model produces fibrillation kinetics with a distinct lag phase, and that the fibrillar contacts need to dissociate on average 5-20 times slower than all other contacts for the fibrillar structure to dominate at equilibrium. Analysis of the species distribution along the aggregation process shows that no other intermediate is ever more populated than the dimer. Instead of a single nucleation event there is a concomitant increase in average aggregate size over the whole system, and the occurrence of multiple parallel processes makes the process more reproducible the larger the simulated system. The sigmoidal shape of the aggregation curves arises from cooperativity among multiple interactions within each pair of peptides in a fibril. A governing factor is the increasing probability as the aggregation process proceeds of neighboring reinforcing contacts. The results explain the very strong bias towards cross β-sheet fibrils in which the possibilities for cooperativity among interactions involving neighboring residues and the repetitive use of
Alamatsaz, Arghavan; Verma, Abhishek Kumar; Venkattraman, Ayyaswamy
2016-10-01
During the last two decades, microplasmas have become an active area of research in the field of low-temperature plasma science and engineering with a wide range of applications including electronics, nanomaterial synthesis and metamaterials to name a few. Kinetic and continuum methods are commonly employed numerical simulation techniques to study the low temperature plasmas. The uncertainty and imprecision associated with input parameters used in these models impose a constraint on fidelity of the simulation results. In this work, these computational techniques are compared in the context of modeling microplasmas driven by cathodes with high secondary electron emission coefficient. Simulations of argon microplasmas operating at a moderate pd (pressure*distance between electrodes) are performed using particle-in-cell with Monte Carlo collisions (PIC-MCC), and fluid model using the full momentum equations for both electrons and ions. Results obtained for plasma density, potential, electric field and electron temperature using continuum simulations are compared with the corresponding PIC-MCC simulations as benchmark. These numerical experiments provide insights on importance of input parameters in fluid model for high fidelity simulation of microplasma applications.
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
Uccellini, L. W.; Johnson, D. R.; Schlesinger, R. E.
1979-01-01
A solution is presented for matching boundary conditions across the interface of an isentropic and sigma coordinate hybrid model. A hybrid model based on the flux form of the primitive equations is developed which allows direct vertical exchange between the model domains, satisfies conservation principles with respect to transport processes, and maintains a smooth transition across the interface without need for artificial adjustment or parameterization schemes. The initial hybrid model simulations of a jet streak propagating in a zonal channel are used to test the feasibility of the hybrid model approach. High efficiency of the hybrid model is demonstrated.
Observed and Simulated Power Spectra of Kinetic and Magnetic Energy retrieved with 2D inversions
Danilovic, S; van Noort, M; Cameron, R
2016-01-01
We try to retrieve the power spectra with certainty to the highest spatial frequencies allowed by current instrumentation. For this, we use 2D inversion code that were able to recover information up to the instrumental diffraction limit. The retrieved power spectra have shallow slopes extending further down to much smaller scales than found before. They seem not to show any power law. The observed slopes at subgranular scales agree with those obtained from recent local dynamo simulations. Small differences are found for vertical component of kinetic energy that suggest that observations suffer from an instrumental effect that is not taken into account.
Energy Technology Data Exchange (ETDEWEB)
Sarazin, Y.; Garbet, X.; Grandgirard, V.; Ghendrih, Ph. [Association Euratom-CEA Cadarache (DSM/DRFC), 13 - Saint-Paul-lez-Durance (France). Dept. de Recherches sur la Fusion Controlee; Bertrand, P. [Universite Henri Poincare, Laboratoire de Physique des Milieux Ionises et Applications (LPMIA), 54 - Vandoeuvre les Nancy (France); Besse, N.; Sonnendruecker, E. [Universite Louis Pasteur, CNRS IRMA, 67 - Strasbourg (France)
2004-07-01
This paper reports on 4-dimensional drift kinetic simulations of the slab branch of the Ion Temperature Gradient driven turbulence in a cylinder. In the non-linear regime, the system is found to relax preferentially either via heat transport or via mean sheared flows, depending on the density profile. A strong density gradient appears to be stabilizing both linearly, by increasing the instability threshold, and non linearly, by activating sheared flows. This impedes the relaxation of the profiles and sustains a pressure transport barrier. (authors)
Kinetics of CH4 and CO2 hydrate dissociation and gas bubble evolution via MD simulation.
Uddin, M; Coombe, D
2014-03-20
Molecular dynamics simulations of gas hydrate dissociation comparing the behavior of CH4 and CO2 hydrates are presented. These simulations were based on a structurally correct theoretical gas hydrate crystal, coexisting with water. The MD system was first initialized and stabilized via a thorough energy minimization, constant volume-temperature ensemble and constant volume-energy ensemble simulations before proceeding to constant pressure-temperature simulations for targeted dissociation pressure and temperature responses. Gas bubble evolution mechanisms are demonstrated as well as key investigative properties such as system volume, density, energy, mean square displacements of the guest molecules, radial distribution functions, H2O order parameter, and statistics of hydrogen bonds. These simulations have established the essential similarities between CH4 and CO2 hydrate dissociation. The limiting behaviors at lower temperature (no dissociation) and higher temperature (complete melting and formation of a gas bubble) have been illustrated for both hydrates. Due to the shift in the known hydrate stability curves between guest molecules caused by the choice of water model as noted by other authors, the intermediate behavior (e.g., 260 K) showed distinct differences however. Also, because of the more hydrogen-bonding capability of CO2 in water, as reflected in its molecular parameters, higher solubility of dissociated CO2 in water was observed with a consequence of a smaller size of gas bubble formation. Additionally, a novel method for analyzing hydrate dissociation based on H-bond breakage has been proposed and used to quantify the dissociation behaviors of both CH4 and CO2 hydrates. Activation energies Ea values from our MD studies were obtained and evaluated against several other published laboratory and MD values. Intrinsic rate constants were estimated and upscaled. A kinetic reaction model consistent with macroscale fitted kinetic models has been proposed to
Aminmansoor, F.; Abbasi, H.
2015-08-01
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.
Berezkin, Anatoly V; Kudryavtsev, Yaroslav V
2013-10-21
A novel hybrid approach combining dissipative particle dynamics (DPD) and finite difference (FD) solution of partial differential equations is proposed to simulate complex reaction-diffusion phenomena in heterogeneous systems. DPD is used for the detailed molecular modeling of mass transfer, chemical reactions, and phase separation near the liquid∕liquid interface, while FD approach is applied to describe the large-scale diffusion of reactants outside the reaction zone. A smooth, self-consistent procedure of matching the solute concentration is performed in the buffer region between the DPD and FD domains. The new model is tested on a simple model system admitting an analytical solution for the diffusion controlled regime and then applied to simulate practically important heterogeneous processes of (i) reactive coupling between immiscible end-functionalized polymers and (ii) interfacial polymerization of two monomers dissolved in immiscible solvents. The results obtained due to extending the space and time scales accessible to modeling provide new insights into the kinetics and mechanism of those processes and demonstrate high robustness and accuracy of the novel technique.
Parallel kinetic Monte Carlo simulations of Ag(111) island coarsening using a large database
Energy Technology Data Exchange (ETDEWEB)
Nandipati, Giridhar; Shim, Yunsic; Amar, Jacques G [Department of Physics and Astronomy, University of Toledo, Toledo, OH 43606 (United States); Karim, Altaf [Brookhaven National Laboratory, Upton, NY 11973 (United States); Kara, Abdelkader; Rahman, Talat S [Department of Physics and Astronomy, University of Central Florida, Orlando, FL 32816 (United States); Trushin, Oleg [Institute of Microelectronics and Informatics, Academy of Sciences of Russia, Yaroslavl 150007 (Russian Federation)], E-mail: jamar@physics.utoledo.edu
2009-02-25
The results of parallel kinetic Monte Carlo (KMC) simulations of the room-temperature coarsening of Ag(111) islands carried out using a very large database obtained via self-learning KMC simulations are presented. Our results indicate that, while cluster diffusion and coalescence play an important role for small clusters and at very early times, at late time the coarsening proceeds via Ostwald ripening, i.e. large clusters grow while small clusters evaporate. In addition, an asymptotic analysis of our results for the average island size S(t) as a function of time t leads to a coarsening exponent n = 1/3 (where S(t){approx}t{sup 2n}), in good agreement with theoretical predictions. However, by comparing with simulations without concerted (multi-atom) moves, we also find that the inclusion of such moves significantly increases the average island size. Somewhat surprisingly we also find that, while the average island size increases during coarsening, the scaled island-size distribution does not change significantly. Our simulations were carried out both as a test of, and as an application of, a variety of different algorithms for parallel kinetic Monte Carlo including the recently developed optimistic synchronous relaxation (OSR) algorithm as well as the semi-rigorous synchronous sublattice (SL) algorithm. A variation of the OSR algorithm corresponding to optimistic synchronous relaxation with pseudo-rollback (OSRPR) is also proposed along with a method for improving the parallel efficiency and reducing the number of boundary events via dynamic boundary allocation (DBA). A variety of other methods for enhancing the efficiency of our simulations are also discussed. We note that, because of the relatively high temperature of our simulations, as well as the large range of energy barriers (ranging from 0.05 to 0.8 eV), developing an efficient algorithm for parallel KMC and/or SLKMC simulations is particularly challenging. However, by using DBA to minimize the number of
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.
Accelerating moderately stiff chemical kinetics in reactive-flow simulations using GPUs
Niemeyer, Kyle E
2014-01-01
The chemical kinetics ODEs arising from operator-split reactive-flow simulations were solved on GPUs using explicit integration algorithms. Nonstiff chemical kinetics of a hydrogen oxidation mechanism (9 species and 38 irreversible reactions) were computed using the explicit fifth-order Runge-Kutta-Cash-Karp method, and the GPU-accelerated version performed faster than single- and six-core CPU versions by factors of 126 and 25, respectively, for 524,288 ODEs. Moderately stiff kinetics, represented with mechanisms for hydrogen/carbon-monoxide (13 species and 54 irreversible reactions) and methane (53 species and 634 irreversible reactions) oxidation, were computed using the stabilized explicit second-order Runge-Kutta-Chebyshev (RKC) algorithm. The GPU-based RKC implementation demonstrated an increase in performance of nearly 59 and 10 times, for problem sizes consisting of 262,144 ODEs and larger, than the single- and six-core CPU-based RKC algorithms using the hydrogen/carbon-monoxide mechanism. With the met...
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)
Kinetic AGN Feedback Effects on Cluster Cool Cores Simulated using SPH
Barai, Paramita; Borgani, Stefano; Gaspari, Massimo; Granato, Gian Luigi; Monaco, Pierluigi; Ragone-Figueroa, Cinthia
2016-01-01
We implement novel numerical models of AGN feedback in the SPH code GADGET-3, where the energy from a supermassive black hole (BH) is coupled to the surrounding gas in the kinetic form. Gas particles lying inside a bi-conical volume around the BH are imparted a one-time velocity (10,000 km/s) increment. We perform hydrodynamical simulations of isolated cluster (total mass 10^14 /h M_sun), which is initially evolved to form a dense cool core, having central T<10^6 K. A BH resides at the cluster center, and ejects energy. The feedback-driven fast wind undergoes shock with the slower-moving gas, which causes the imparted kinetic energy to be thermalized. Bipolar bubble-like outflows form propagating radially outward to a distance of a few 100 kpc. The radial profiles of median gas properties are influenced by BH feedback in the inner regions (r<20-50 kpc). BH kinetic feedback, with a large value of the feedback efficiency, depletes the inner cool gas and reduces the hot gas content, such that the initial c...
Kinetic Cooperativity, Loop Dynamics, and Allostery from NMR and MD simulations
Bruschweiler, Rafael
The hallmark of glucokinase (GCK), which catalyzes the phosphorylation of glucose during glycolysis, is its kinetic cooperativity whose understanding at atomic detail has remained open since its discovery over 40 years ago. I will discuss how the origin of kinetic cooperativity is rooted in intramolecular protein dynamics using NMR relaxation data of 17 isoleucines distributed over all parts of GCK. Residues of glucose-free GCK located in the small domain display a distinct exchange behavior involving multiple conformers that are substantially populated, whereas in the glucose-bound form these dynamic processes are quenched. The conformational exchange process directly competes with the enzymatic turnover at physiological glucose concentrations, thereby generating the sigmoidal rate dependence that defines kinetic cooperativity. The flexible nature of protein loops and the timescales of their dynamics are critical for many biologically important events at the molecular level, such as protein interaction and recognition processes. Based on a library of proteins, rules about loop dynamics in terms of amplitude and timescales can be derived using molecular dynamics (MD) simulations and NMR data. These rules have been implemented in the new web server ToeLoop (for Timescales Of Every Loop) that permits the prediction of loop dynamics based on an average 3D protein structure (http://spin.ccic.ohio-state.edu/index.php/loop/index).
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...
Modelling and Simulation of System Dynamics of Hybrid-Driven Precision Press
Institute of Scientific and Technical Information of China (English)
LI Yonggang; ZHANG Ce; MENG Caifang; SONG Yimin
2005-01-01
Different from conventional mechanical systems with single degree of freedom (DOF), the main idea of the system of hybrid-driven precision press is to combine the motion of a constant speed motor with a servomotor via a two-DOF mechanism to provide flexible output. In order to make the feasibility clear, this paper studies theoretically the dynamic characteristics of this hybrid-driven mechanical system.Firstly,the dynamics model of the whole electromechanical system is set up by combining dynamic equations of DC motors with those of two-DOF nine-bar mechanism deduced by the Lagrange′s formula. Secondly through the numerical solution with the fourth Runge-Kutta, computer simulation about the dynamics is done, which shows that the designed and optimized hybrid-driven precision press is feasible in theory. These provide theoretical basis for later experimental research.
Simulations of ionospheric turbulence produced by HF heating near the upper hybrid layer
Najmi, A.; Eliasson, B.; Shao, X.; Milikh, G. M.; Papadopoulos, K.
2016-06-01
Heating of the ionosphere by high-frequency (HF), ordinary (O) mode electromagnetic waves can excite magnetic field-aligned density striations, associated with upper and lower hybrid turbulence and electron heating. We have used Vlasov simulations in one spatial and two velocity dimensions to study the induced turbulence in the presence of striations when the O-mode pump is mode converted to large-amplitude upper hybrid oscillations trapped in a striation. Parametric processes give rise to upper and lower hybrid turbulence, as well as to large amplitude, short wavelength electron Bernstein waves. The latter excite stochastic electron heating when their amplitudes exceed a threshold for stochasticity, leading to a rapid increase of the electron temperature by several thousands of kelvin. The results have relevance for high-latitude heating experiments.
Electric and hybrid electric vehicle study utilizing a time-stepping simulation
Schreiber, Jeffrey G.; Shaltens, Richard K.; Beremand, Donald G.
1992-01-01
The applicability of NASA's advanced power technologies to electric and hybrid vehicles was assessed using a time-stepping computer simulation to model electric and hybrid vehicles operating over the Federal Urban Driving Schedule (FUDS). Both the energy and power demands of the FUDS were taken into account and vehicle economy, range, and performance were addressed simultaneously. Results indicate that a hybrid electric vehicle (HEV) configured with a flywheel buffer energy storage device and a free-piston Stirling convertor fulfills the emissions, fuel economy, range, and performance requirements that would make it acceptable to the consumer. It is noted that an assessment to determine which of the candidate technologies are suited for the HEV application has yet to be made. A proper assessment should take into account the fuel economy and range, along with the driveability and total emissions produced.
Energy Technology Data Exchange (ETDEWEB)
Burdorf, Sven; Bauer, Gottfried Heinrich; Brueggemann, Rudolf [Institut fuer Physik, Carl von Ossietzky Universitaet, Oldenburg (Germany)
2011-07-01
Hybrid solar cells consisting of dye sensitizers incorporated in the i-layer of microcrystalline silicon pin solar cell have been proposed and even recently processed. The dye sensitizer molecules are embedded in the matrix and enhance the overall absorption of the dye-matrix system due to their high absorption coefficient in the spectral range interesting for photovoltaic applications. However, the charge transport properties of dyes are quite poor. Microcrystalline silicon on the other hand has acceptable charge transport properties, while the absorption, given a layer thickness in the micron range, is relatively poor. This contribution investigates the effiency improvement of hybrid dye-microcrystalline solar cells compared to pure microcrystalline solar cells by simulation. The results indicate that, under optimal conditions, the effiency can be improved by more than 20 % compared to a pure microcrystalline silicon cell. The thickness reduction for the hybrid system can be as large as 50 % for the same effiency.
Development of a software platform for a plug-in hybrid electric vehicle simulator
Karlis, Athanasios; Bibeau, Eric; Zanetel, Paul; Lye, Zelon
2012-03-01
Electricity use for transportation has had limited applications because of battery storage range issues, although many recent successful demonstrations of electric vehicles have been achieved. Renewable biofuels such as biodiesel and bioethanol also contribute only a small percentage of the overall energy mix for mobility. Recent advances in hybrid technologies have significantly increased vehicle efficiencies. More importantly, hybridization now allows a significant reduction in battery capacity requirements compared to pure electric vehicles, allowing electricity to be used in the overall energy mix in the transportation sector. This paper presents an effort made to develop a Plug-in Hybrid Electric Vehicle (PHEV) platform that can act as a comprehensive alternative energy vehicle simulator. Its goal is to help in solving the pressing needs of the transportation sector, both in terms of contributing data to aid policy decisions for reducing fossil fuel use, and to support research in this important area. The Simulator will allow analysing different vehicle configurations, and control strategies with regards to renewable and non-renewable fuel and electricity sources. The simulation platform models the fundamental aspects of PHEV components, that is, process control, heat transfer, chemical reactions, thermodynamics and fluid properties. The outcomes of the Simulator are: (i) determining the optimal combination of fuels and grid electricity use, (ii) performing greenhouse gas calculations based on emerging protocols being developed, and (iii) optimizing the efficient and proper use of renewable energy sources in a carbon constrained world.
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
Wu, Hao; Nüske, Feliks; Paul, Fabian; Klus, Stefan; Koltai, Péter; Noé, Frank
2017-04-01
Markov state models (MSMs) and master equation models are popular approaches to approximate molecular kinetics, equilibria, metastable states, and reaction coordinates in terms of a state space discretization usually obtained by clustering. Recently, a powerful generalization of MSMs has been introduced, the variational approach conformation dynamics/molecular kinetics (VAC) and its special case the time-lagged independent component analysis (TICA), which allow us to approximate slow collective variables and molecular kinetics by linear combinations of smooth basis functions or order parameters. While it is known how to estimate MSMs from trajectories whose starting points are not sampled from an equilibrium ensemble, this has not yet been the case for TICA and the VAC. Previous estimates from short trajectories have been strongly biased and thus not variationally optimal. Here, we employ the Koopman operator theory and the ideas from dynamic mode decomposition to extend the VAC and TICA to non-equilibrium data. The main insight is that the VAC and TICA provide a coefficient matrix that we call Koopman model, as it approximates the underlying dynamical (Koopman) operator in conjunction with the basis set used. This Koopman model can be used to compute a stationary vector to reweight the data to equilibrium. From such a Koopman-reweighted sample, equilibrium expectation values and variationally optimal reversible Koopman models can be constructed even with short simulations. The Koopman model can be used to propagate densities, and its eigenvalue decomposition provides estimates of relaxation time scales and slow collective variables for dimension reduction. Koopman models are generalizations of Markov state models, TICA, and the linear VAC and allow molecular kinetics to be described without a cluster discretization.
Self-learning kinetic Monte Carlo simulations of Al diffusion in Mg
Energy Technology Data Exchange (ETDEWEB)
Nandipati, Giridhar; Govind, Niranjan; Andersen, Amity; Rohatgi, Aashish
2016-03-16
Atomistic on-lattice self-learning kinetic Monte Carlo (SLKMC) method was used to examine the vacancy-mediated diffusion of an Al atom in pure hcp Mg. Local atomic environment dependent activation barriers for vacancy-atom exchange processes were calculated on-the-fly using climbing image nudged-elastic band method (CI-NEB) and using a Mg-Al binary modified embedded-atom method (MEAM) interatomic potential. Diffusivities of vacancy and Al atom in pure Mg were obtained from SLKMC simulations and are compared with values available in the literature that are obtained from experiments and first-principle calculations. Al Diffusivities obtained from SLKMC simulations are lower, due to larger activation barriers and lower diffusivity prefactors, than those available in the literature but have same order of magnitude. We present all vacancy-Mg and vacancy-Al atom exchange processes and their activation barriers that were identified in SLKMC simulations. We will describe a simple mapping scheme to map a hcp lattice on to a simple cubic lattice that would enable hcp lattices to be simulated in an on-lattice KMC framework. We also present the pattern recognition scheme used in SLKMC simulations.
Directory of Open Access Journals (Sweden)
L. Alfonso
2010-03-01
Full Text Available The kinetic collection equation (KCE has been widely used to describe the evolution of the average droplet spectrum due to the collection process that leads to the development of precipitation in warm clouds. This deterministic, integro-differential equation only has analytic solution for very simple kernels. For more realistic kernels, the KCE needs to be integrated numerically. In this study, the validity time of the KCE for the hydrodynamic kernel is estimated by a direct comparison of Monte Carlo simulations with numerical solutions of the KCE. The simulation results show that when the largest droplet becomes separated from the smooth spectrum, the total mass calculated from the numerical solution of the KCE is not conserved and, thus, the KCE is no longer valid. This result confirms the fact that for realistic kernels appropriate for precipitation development within warm clouds, the KCE can only be applied to the continuous portion of the mass distribution.
Bayati, Basil; Owhadi, Houman; Koumoutsakos, Petros
2010-12-01
We present a simple algorithm for the simulation of stiff, discrete-space, continuous-time Markov processes. The algorithm is based on the concept of flow averaging for the integration of stiff ordinary and stochastic differential equations and ultimately leads to a straightforward variation of the the well-known stochastic simulation algorithm (SSA). The speedup that can be achieved by the present algorithm [flow averaging integrator SSA (FLAVOR-SSA)] over the classical SSA comes naturally at the expense of its accuracy. The error of the proposed method exhibits a cutoff phenomenon as a function of its speed-up, allowing for optimal tuning. Two numerical examples from chemical kinetics are provided to illustrate the efficiency of the method.
Koizumi, Yozo; Nosaka, Yoshio
2013-08-22
The kinetics of electrogenerated chemiluminescence (ECL) of luminol at a gold electrode in alkaline solution was investigated by measuring the absolute number of photons emitted in an integrating sphere. The ECL efficiency as the ratio of photon to electric charge was 0.0004 in cyclic voltammography and 0.0005 in chronoamperometry. By numerically solving the rate equations based on a diffusion layer model, the observed time profile of the luminescence intensity could be successfully simulated from the oxidation current of luminol in the chronoamperometry. In the simulation, the rate constant for the oxidation of luminol by superoxide radicals in alkaline solution was determined to be 6 × 10(5) M(-1) s(-1). The present methodology and the achievement could be widely applicable to various analytical techniques using chemiluminescence.
Kinetic Monte Carlo and Cellular Particle Dynamics Simulations of Multicellular Systems
Flenner, Elijah; Barz, Bogdan; Neagu, Adrian; Forgacs, Gabor; Kosztin, Ioan
2011-01-01
Computer modeling of multicellular systems has been a valuable tool for interpreting and guiding in vitro experiments relevant to embryonic morphogenesis, tumor growth, angiogenesis and, lately, structure formation following the printing of cell aggregates as bioink particles. Computer simulations based on Metropolis Monte Carlo (MMC) algorithms were successful in explaining and predicting the resulting stationary structures (corresponding to the lowest adhesion energy state). Here we introduce two alternatives to the MMC approach for modeling cellular motion and self-assembly: (1) a kinetic Monte Carlo (KMC), and (2) a cellular particle dynamics (CPD) method. Unlike MMC, both KMC and CPD methods are capable of simulating the dynamics of the cellular system in real time. In the KMC approach a transition rate is associated with possible rearrangements of the cellular system, and the corresponding time evolution is expressed in terms of these rates. In the CPD approach cells are modeled as interacting cellular ...
Kinetic Monte Carlo simulation of microalloying effect in Al-Ag alloys
Institute of Scientific and Technical Information of China (English)
ZHOU Ming; LI Shi-chen; ZHENG Zi-qiao; YANG Pei-yong
2007-01-01
The kinetic Monte Carlo method, which based on the Multi-States Ising Model, was applied to simulate the effect of microelements on the microstructural evolution of Al-Ag alloys during initial aging stage. The simulation results suggest that the microelements In, Sn and Be have a dramatic depression effect on the Ag clustering because of their strong tendency to co-existed with vacancies. There are no significant effects on the process of Ag clustering in Al-Ag alloys containing Li or Cd, because of little interaction between Li/Cd and Ag/vacancies. Microelements can influence the aging by interacting with vacancies and the atoms of precipitated composition, in which the former seems more important. In this model, "vacancy-locking" and "vacancy clusters" are two important mechanisms in the aging process.
3D Kinetic Simulation of Plasma Jet Penetration in Magnetic Field
Galkin, Sergei A.; Bogatu, I. N.; Kim, J. S.
2009-11-01
A high velocity plasmoid penetration through a magnetic barrier is a problem of a great experimental and theoretical interest. Our LSP PIC code 3D fully kinetic numerical simulations of high density (10^16 cm-3) high velocity (30-140 km/sec) plasma jet/bullet, penetrating through the transversal magnetic field, demonstrate three different regimes: reflection by field, penetration by magnetic field expulsion and penetration by magnetic self-polarization. The behavior depends on plasma jet parameters and its composition: hydrogen, carbon (A=12) and C60-fullerene (A=720) plasmas were investigated. The 3D simulation of two plasmoid head-on injections along uniform magnetic field lines is analyzed. Mini rail plasma gun (accelerator) modeling is also presented and discussed.
Modeling Coronal Mass Ejections with the Multi-Scale Fluid-Kinetic Simulation Suite
Pogorelov, N. V.; Borovikov, S. N.; Kryukov, I. A.; Wu, S. T.; Yalim, M. S.; Colella, P. C.; Van Straalen, B.
2017-05-01
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).
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.)
Lapenta, Giovanni; Goldman, Martin; Newman, David; olshevskyi, Vyacheslav; Markidis, Stefano
2016-04-01
Dipolarization fronts (DF) are formed by reconnection outflows interacting with the pre-existing environment. These regions are host of important energy exchanges [1], particle acceleration [2] and a complex structure and evolution [3]. Our recent work has investigated these regions via fully kinetic 3D simulations [4]. As reported recently on Nature Physics [3], based on 3D fully kinetic simulations started with a well defined x-line, we observe that in the DF reconnection transitions towards a more chaotic regime. In the fronts an instability devel- ops caused by the local gradients of the density and by the unfavourable acceleration and field line curvature. The consequence is the break up of the fronts in a fashion similar to the classical fluid Rayleigh-Taylor instability with the formation of "fingers" of plasma and embedded magnetic fields. These fingers interact and produce secondary reconnection sites. We present several different diagnostics that prove the existence of these secondary reconnection sites. Each site is surrounded by its own electron diffusion region. At the fronts the ions are generally not magnetized and considerable ion slippage is present. The discovery we present is that electrons are also slipping, forming localized diffusion regions near secondary reconnection sites [1]. The consequence of this discovery is twofold. First, the instability in the fronts has strong energetic implications. We observe that the energy transfer locally is very strong, an order of magnitude stronger than in the "X" line. However, this energy transfer is of both signs as it is natural for a wavy rippling with regions of magnetic to kinetic and regions of kinetic to magnetic energy conversion. Second, and most important for this session, is that MMS should not limit the search for electron diffusion regions to the location marked with X in all reconnection cartoons. Our simulations predict more numerous and perhaps more easily measurable electron diffusion
Institute of Scientific and Technical Information of China (English)
罗正鸿; 詹晓力; 等
2003-01-01
Monte Carlo method is applied to investigate the kinetics of ammonia oxidative decomposition over the commercial propylene ammoxidation catalyst(Mo-Bi).The simulation is quite in agreement with experimetal results.Monte Carlo simulation proves that the process of ammonia oxidation decomposition is a two-step reaction.
Hybrid simulation models for data-intensive systems
Barisits, Martin
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...
Fast garment simulation with aid of hybrid bones
Institute of Scientific and Technical Information of China (English)
吴博; 陈寅; 徐凯; 程志全; 熊岳山
2015-01-01
A data-driven method was proposed to realistically animate garments on human poses in reduced space. Firstly, a gradient based method was extended to generate motion sequences and garments were simulated on the sequences as our training data. Based on the examples, the proposed method can fast output realistic garments on new poses. Our framework can be mainly divided into offline phase and online phase. During the offline phase, based on linear blend skinning (LBS), rigid bones and flex bones were estimated for human bodies and garments, respectively. Then, rigid bone weight maps on garment vertices were learned from examples. In the online phase, new human poses were treated as input to estimate rigid bone transformations. Then, both rigid bones and flex bones were used to drive garments to fit the new poses. Finally, a novel formulation was also proposed to efficiently deal with garment-body penetration. Experiments manifest that our method is fast and accurate. The intersection artifacts are fast removed and final garment results are quite realistic.
Multivariable Robust Control of a Simulated Hybrid Solid Oxide Fuel Cell Gas Turbine Plant
Energy Technology Data Exchange (ETDEWEB)
Tsai A, Banta L, Tucker D
2010-08-01
This work presents a systematic approach to the multivariable robust control of a hybrid fuel cell gas turbine plant. The hybrid configuration under investigation built by the National Energy Technology Laboratory comprises a physical simulation of a 300kW fuel cell coupled to a 120kW auxiliary power unit single spool gas turbine. The public facility provides for the testing and simulation of different fuel cell models that in turn help identify the key difficulties encountered in the transient operation of such systems. An empirical model of the built facility comprising a simulated fuel cell cathode volume and balance of plant components is derived via frequency response data. Through the modulation of various airflow bypass valves within the hybrid configuration, Bode plots are used to derive key input/output interactions in transfer function format. A multivariate system is then built from individual transfer functions, creating a matrix that serves as the nominal plant in an H{sub {infinity}} robust control algorithm. The controller’s main objective is to track and maintain hybrid operational constraints in the fuel cell’s cathode airflow, and the turbo machinery states of temperature and speed, under transient disturbances. This algorithm is then tested on a Simulink/MatLab platform for various perturbations of load and fuel cell heat effluence. As a complementary tool to the aforementioned empirical plant, a nonlinear analytical model faithful to the existing process and instrumentation arrangement is evaluated and designed in the Simulink environment. This parallel task intends to serve as a building block to scalable hybrid configurations that might require a more detailed nonlinear representation for a wide variety of controller schemes and hardware implementations.
Simulation of 2D Kinetic Effects in Plasmas using the Grid Based Continuum Code LOKI
Banks, Jeffrey; Berger, Richard; Chapman, Tom; Brunner, Stephan
2016-10-01
Kinetic simulation of multi-dimensional plasma waves through direct discretization of the Vlasov equation is a useful tool to study many physical interactions and is particularly attractive for situations where minimal fluctuation levels are desired, for instance, when measuring growth rates of plasma wave instabilities. However, direct discretization of phase space can be computationally expensive, and as a result there are few examples of published results using Vlasov codes in more than a single configuration space dimension. In an effort to fill this gap we have developed the Eulerian-based kinetic code LOKI that evolves the Vlasov-Poisson system in 2+2-dimensional phase space. The code is designed to reduce the cost of phase-space computation by using fully 4th order accurate conservative finite differencing, while retaining excellent parallel scalability that efficiently uses large scale computing resources. In this poster I will discuss the algorithms used in the code as well as some aspects of their parallel implementation using MPI. I will also overview simulation results of basic plasma wave instabilities relevant to laser plasma interaction, which have been obtained using the code.
Hu, Jinglei; Xu, Guang-Kui; Lipowsky, Reinhard; Weikl, Thomas R
2015-12-28
The adhesion of biological membranes is mediated by the binding of membrane-anchored receptor and ligand proteins. Central questions are how the binding kinetics of these proteins is affected by the membranes and by the membrane anchoring of the proteins. In this article, we (i) present detailed data for the binding of membrane-anchored proteins from coarse-grained molecular dynamics simulations and (ii) provide a theory that describes how the binding kinetics depends on the average separation and thermal roughness of the adhering membranes and on the anchoring, lengths, and length variations of the proteins. An important element of our theory is the tilt of bound receptor-ligand complexes and transition-state complexes relative to the membrane normals. This tilt results from an interplay of the anchoring energy and rotational entropy of the complexes and facilitates the formation of receptor-ligand bonds at membrane separations smaller than the preferred separation for binding. In our simulations, we have considered both lipid-anchored and transmembrane receptor and ligand proteins. We find that the binding equilibrium constant and binding on-rate constant of lipid-anchored proteins are considerably smaller than the binding constant and on-rate constant of rigid transmembrane proteins with identical binding domains.
Fully-kinetic simulations of the Rayleigh-Taylor instability in high-energy-density plasmas
Alves, E. Paulo; Mori, Warren B.; Fiuza, Frederico
2016-10-01
The Rayleigh-Taylor instability (RTI) in high-energy-density (HED) plasmas is a central problem in a wide range of scenarios. It dictates, for instance, the dynamics of supernovae in astrophysical plasmas, and is also recognized as a critical challenge to achieving ignition in inertial confinement fusion. In some of these conditions the Larmor radius or Coulomb mean free path (m.f.p.) is finite, allowing kinetic effects to become important, and it is not fully clear how the development of the RTI deviates from standard hydrodynamic behavior. In order to obtain an accurate description of the RTI in these HED conditions it is essential to capture the self-consistent interplay between collisional and collisionless plasma processes, and the role of self-generated electric and magnetic fields. We have explored the dynamics of the RTI in HED plasma conditions using first-principles particle-in-cell simulations combined with Monte Carlo binary collisions. Our simulations capture the role of kinetic diffusion as well as the self-generated electric (e.g. space-charge) and magnetic (e.g. Biermann battery) fields on the growth rate and nonlinear evolution of the RTI for different plasma conditions. We will discuss how different collisional m.f.p. relative to the collisionless plasma skin depth affect the RTI development. This work was supported by the DOE Office of Science, Fusion Energy Science (FWP 100182).
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
Energy Technology Data Exchange (ETDEWEB)
Peng, Ivy Bo, E-mail: bopeng@kth.se; Markidis, Stefano; Laure, Erwin [KTH Royal Institute of Technology, Stockholm (Sweden); Johlander, Andreas; Vaivads, Andris; Khotyaintsev, Yuri [Swedish Institute of Space Physics, Uppsala (Sweden); Henri, Pierre [LPC2E-CNRS, Orléans (France); Lapenta, Giovanni [Centre for mathematical Plasma-Astrophysics, KU Leuven, Leuven (Belgium)
2015-09-15
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.
Kinetic Structures of Quasi-Perpendicular Shocks in Global Particle-in-Cell Simulations
Peng, I. B.; Markidis, S.; Laure, E.; Johlander, A.; Vaivads, A.; Khotyaintsev, Y. V.; Pierre, H.; Lapenta, G.
2015-12-01
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.
Hybrid annealing using a quantum simulator coupled to a classical computer
Graß, Tobias
2016-01-01
Finding the global minimum in a rugged potential landscape is a computationally hard task, often equivalent to relevant optimization problems. Simulated annealing is a computational technique which explores the configuration space by mimicking thermal noise. By slow cooling, it freezes the system in a low-energy configuration, but the algorithm often gets stuck in local minima. In quantum annealing, the thermal noise is replaced by controllable quantum fluctuations, and the technique can be implemented in modern quantum simulators. However, quantum-adiabatic schemes become prohibitively slow in the presence of quasidegeneracies. Here we propose a strategy which combines ideas from simulated annealing and quantum annealing. In such hybrid algorithm, the outcome of a quantum simulator is processed on a classical device. While the quantum simulator explores the configuration space by repeatedly applying quantum fluctuations and performing projective measurements, the classical computer evaluates each configurati...
RAD sequencing and genomic simulations resolve hybrid origins within North American Canis
Rutledge, L. Y.; Devillard, S.; Boone, J. Q.; Hohenlohe, P. A.; White, B. N.
2015-01-01
Top predators are disappearing worldwide, significantly changing ecosystems that depend on top-down regulation. Conflict with humans remains the primary roadblock for large carnivore conservation, but for the eastern wolf (Canis lycaon), disagreement over its evolutionary origins presents a significant barrier to conservation in Canada and has impeded protection for grey wolves (Canis lupus) in the USA. Here, we use 127 235 single-nucleotide polymorphisms (SNPs) identified from restriction-site associated DNA sequencing (RAD-seq) of wolves and coyotes, in combination with genomic simulations, to test hypotheses of hybrid origins of Canis types in eastern North America. A principal components analysis revealed no evidence to support eastern wolves, or any other Canis type, as the product of grey wolf × western coyote hybridization. In contrast, simulations that included eastern wolves as a distinct taxon clarified the hybrid origins of Great Lakes-boreal wolves and eastern coyotes. Our results support the eastern wolf as a distinct genomic cluster in North America and help resolve hybrid origins of Great Lakes wolves and eastern coyotes. The data provide timely information that will shed new light on the debate over wolf conservation in eastern North America. PMID:26156129
Hybrid systems modelling and simulation in DESTECS: a co-simulation approach
Ni, Yunyun; Broenink, Johannes F.; Klumpp, M.
2012-01-01
This paper introduces the modelling methodology and tooling in DESTECS (www.destecs.org) - Design Support and Tooling for Embedded Control Software - project as a novel modelling approach for hybrid systems from an executable model perspective. It provides a top-level structure for the system model
A hybrid SPH/N-body method for star cluster simulations
Hubber, D A; Smith, R; Goodwin, S P
2013-01-01
We present a new hybrid Smoothed Particle Hydrodynamics (SPH)/N-body method for modelling the collisional stellar dynamics of young clusters in a live gas background. By deriving the equations of motion from Lagrangian mechanics we obtain a formally conservative combined SPH/N-body scheme. The SPH gas particles are integrated with a 2nd order Leapfrog, and the stars with a 4th order Hermite scheme. Our new approach is intended to bridge the divide between the detailed, but expensive, full hydrodynamical simulations of star formation, and pure N-body simulations of gas-free star clusters. We have implemented this hybrid approach in the SPH code SEREN (Hubber et al. 2011) and perform a series of simple tests to demonstrate the fidelity of the algorithm and its conservation properties. We investigate and present resolution criteria to adequately resolve the density field and to prevent strong numerical scattering effects. Future developments will include a more sophisticated treatment of binaries.
An hybrid RANS/LES model for simulation of complex turbulent flow
Institute of Scientific and Technical Information of China (English)
魏群; 陈红勋; 马峥
2016-01-01
A non-linear eddy viscosity model (NLEVM) and a scalable hybrid Reynolds averaged Navier-Stokes/ large eddy simula- tion (RANS/LES) strategy are developed to improve the capability of the eddy viscosity model (EVM) to simulate complex flows featuring separations and unsteady motions. To study the performance of the NLEVM, numerical simulations around S809 airfoil are carried out and the results show that the NLEVM performs much better when a large separation occurs. Calculated results of the flow around a triangular cylinder show that the NLEVM can improve the precision of the flow fields to some extents, but the error is still considerable, and the small turbulence structures can not be clearly captured as the EVM. Whereas the scalable hybrid RANS/LES model based on the NLEVM is fairly effective on resolving the turbulent structures and can give more satisfactory predictions of the flow fields.
Institute of Scientific and Technical Information of China (English)
WANG Bing; SHU Jiwu; ZHENG Weimin; WANG Jinzhao; CHEN Min
2005-01-01
A hybrid decomposition method for molecular dynamics simulations was presented, using simultaneously spatial decomposition and force decomposition to fit the architecture of a cluster of symmetric multi-processor (SMP) nodes. The method distributes particles between nodes based on the spatial decomposition strategy to reduce inter-node communication costs. The method also partitions particle pairs within each node using the force decomposition strategy to improve the load balance for each node. Simulation results for a nucleation process with 4 000 000 particles show that the hybrid method achieves better parallel performance than either spatial or force decomposition alone, especially when applied to a large scale particle system with non-uniform spatial density.
Salcedo-Sanz, Sancho; Santiago-Mozos, Ricardo; Bousoño-Calzón, Carlos
2004-04-01
A hybrid Hopfield network-simulated annealing algorithm (HopSA) is presented for the frequency assignment problem (FAP) in satellite communications. The goal of this NP-complete problem is minimizing the cochannel interference between satellite communication systems by rearranging the frequency assignment, for the systems can accommodate the increasing demands. The HopSA algorithm consists of a fast digital Hopfield neural network which manages the problem constraints hybridized with a simulated annealing which improves the quality of the solutions obtained. We analyze the problem and its formulation, describing and discussing the HopSA algorithm and solving a set of benchmark problems. The results obtained are compared with other existing approaches in order to show the performance of the HopSA approach.
Full Wave Simulation of Integrated Circuits Using Hybrid Numerical Methods
Tan, Jilin
Transmission lines play an important role in digital electronics, and in microwave and millimeter-wave circuits. Analysis, modeling, and design of transmission lines are critical to the development of the circuitry in the chip, subsystem, and system levels. In the past several decays, at the EM modeling level, the quasi-static approximation has been widely used due to its great simplicity. As the clock rates increase, the inter-connect effects such as signal delay, distortion, dispersion, reflection, and crosstalk, limit the performance of microwave systems. Meanwhile, the quasi-static approach loses its validity for some complex system structures. Since the successful system design of the PCB, MCM, and the chip packaging, rely very much on the computer aided EM level modeling and simulation, many new methods have been developed, such as the full wave approach, to guarantee the successful design. Many difficulties exist in the rigorous EM level analysis. Some of these include the difficulties in describing the behavior of the conductors with finite thickness and finite conductivity, the field singularity, and the arbitrary multilayered multi-transmission lines structures. This dissertation concentrates on the full wave study of the multi-conductor transmission lines with finite conductivity and finite thickness buried in an arbitrary lossy multilayered environment. Two general approaches have been developed. The first one is the integral equation method in which the dyadic Green's function for arbitrary layered media has been correctly formulated and has been tested both analytically and numerically. By applying this method, the double layered high dielectric permitivitty problem and the heavy dielectrical lossy problem in multilayered media in the CMOS circuit design have been solved. The second approach is the edge element method. In this study, the correct functional for the two dimensional propagation problem has been successfully constructed in a rigorous way
Energy Technology Data Exchange (ETDEWEB)
Zhidkov, A.; Sasaki, Akira [Japan Atomic Energy Research Inst., Neyagawa, Osaka (Japan). Kansai Research Establishment
1998-11-01
A 1D hybrid electromagnetic particle-in-cell code with new methods to include particle collisions and atomic kinetics is developed and applied to ultra-short-pulse laser plasma interaction. Using the Langevin equation to calculate the Coulomb collision term, the present code is shown to be fast and stable in calculating the particle motion in the PIC simulation. Furthermore, by noting that the scale length of the change of atomic kinetics is much longer than the Debye radius, we calculate ionization and X-ray emission on kinetics cells, which are determined by averaging plasma parameters such as the electron density and energy over number of PIC cells. The absorption of short-pulse laser by overdense plasmas is calculated in self-consistent manner, including the effect of rapid change of density and temperature caused by instantaneous heating and successive fast ionization of the target material. The calculated results agree well with those obtained from the Fokker-Planck simulation as well as experiments, for non-local heat transport in plasmas with steep temperature gradient, and for the absorption of a short laser pulse by solid density targets. These results demonstrate usefulness of the code and the computational method therein for understanding of physics of short pulse laser plasma interaction experiments, and for application to the gain calculation of short-pulse laser excited X-ray laser as well. (author)
Efficient parabolic evaluation of coupling terms in hybrid quantum/classical simulations
Energy Technology Data Exchange (ETDEWEB)
Bastida, Adolfo, E-mail: bastida@um.es [Departamento de Quimica Fisica, Facultad de Quimica, Universidad de Murcia, 30100 Murcia (Spain); Soler, Miguel Angel; Zuniga, Jose; Requena, Alberto [Departamento de Quimica Fisica, Facultad de Quimica, Universidad de Murcia, 30100 Murcia (Spain); Miguel, Beatriz [Departamento de Ingenieria Quimica y Ambiental, Universidad Politecnica de Cartagena, 30203 Cartagena (Spain)
2009-03-30
A parabolic interpolation function of time is proposed to evaluate the non-adiabatic coupling matrix elements and the adiabatic energies at intermediate times within the classical time integration interval in hybrid quantum/classical simulations. The accuracy and the computational efficiency of this parabolic approximation are illustrated by carrying out a numerical application to the well-studied vibrational relaxation of I{sub 2} in liquid xenon.
2012-03-01
airports’ terminal processing facilities again utilizing the AACC /IATA criteria. This method , however, received much criticism for various fundamental flaws...networks in the literature are limited, so a method for using DES to adjust for ar- rival time-dependency in QNA is developed. Second, beyond quality of...terminal in particular, using a hybrid of simulation and analytical methods . The challenge, then, is to determine the optimal capacity given estimated
Jao, C.-S.; Hau, L.-N.
2016-11-01
Electrostatic streaming instabilities have been proposed as the generation mechanism for the electrostatic solitary waves observed in various space plasma environments. Past studies on the subject have been mostly based on the kinetic theory and particle simulations. In this paper, we extend our recent study based on one-dimensional fluid theory and particle simulations to two-dimensional regimes for both bi-streaming and bump-on-tail streaming instabilities in electron-ion plasmas. Both linear fluid theory and kinetic simulations show that for bi-streaming instability, the oblique unstable modes tend to be suppressed by the increasing background magnetic field, while for bump-on-tail instability, the growth rates of unstable oblique modes are increased with increasing background magnetic field. For both instabilities, the fluid theory gives rise to the linear growth rates and the wavelengths of unstable modes in good agreement with those obtained from the kinetic simulations. For unmagnetized and weakly magnetized systems, the formed electrostatic structures tend to diminish after the long evolution, while for relatively stronger magnetic field cases, the solitary waves may merge and evolve to steady one-dimensional structures. Comparisons between one and two-dimensional results are made and the effects of the ion-to-electron mass ratio are also examined based on the fluid theory and kinetic simulations. The study concludes that the fluid theory plays crucial seeding roles in the kinetic evolution of electrostatic streaming instabilities.
Null Points in Three-Dimensional Kinetic Simulations of Magnetic Reconnection
Deca, J.; Olshevsky, V.; Divin, A. V.; Innocenti, M. E.; Cazzola, E.; Peng, B.; Markidis, S.; Ormvråk, M.; Lapenta, G.
2015-12-01
Kinetic particle-in-cell simulations are the primary tool for studying magnetic reconnection in space plasmas. Magnetic null points are believed to be the preferred locations in space where magnetic reconnection is luckily to happen, and are in the focus of interest of space missions such as Cluster and MMS. Simulations of magnetic reconnection in various configurations performed with the implicit particle-in-cell code iPic3D revealed that nulls are ubiquitious in these models. We apply the Poincare index technique to locate and identify the topological characteristics of the magnetic null points in different three-dimensional simulations. We investigate the relevance of magnetic nulls to energy dissipation, turbulence and plasma instabilities. In particular, we found out that magnetic nulls of spiral type associated with magnetic islands and flux ropes play more important role in the energy release than the radial nulls. This finding is in accordance with some recent MHD simulations and in situ observations of Cluster spacecraft.
Kinetic simulation of the O-X conversion process in dense magnetized plasmas
Asgarian, M Ali; Parvazian, A; Trines, R
2013-01-01
The ordinary-extraordinary-Bernstein (O-X-B) double conversion is considered and simulated with a kinetic particle model vs full wave model for parameters of the TJ-II stellarator. This simulation has been done with the particle-in-cell code, XOOPIC (X11-based object-oriented particle-incell). XOOPIC is able to model the non-monotonic density and magnetic profile of TJ-II. The first step of conversion, O-X conversion, is observed clearly. By applying some optimizations such as increasing the number of computational particles in the region of the X-B conversion, the simulation of the second step is also possible. By considering the electric and magnetic components of launched and reflected waves, the O-mode wave and the X-mode wave can be easily detected. Via considering the power of launched O-mode wave and converted X-mode wave, the efficiency of O-X conversion for the best theoretical launch angle is obtained, which is in good agreement with previous computed efficiencies via full-wave simulations. For the ...
Saeed, Aamer; Mahmood, Shams-Ul; Rafiq, Muhammad; Ashraf, Zaman; Jabeen, Farukh; Seo, Sung-Yum
2016-03-01
The present work reports the synthesis of several 2-iminothiazoline derivatives of sulfanilamide (3a-j) as inhibitors of jack bean ureases. The title compounds were synthesized by the heterocyclization of sulfanilamide thioureas with propragyl bromide in dry ethanol in the presence of 1,8-Diazabicyclo[5.4.0]undec-7-ene as a base. All of the compounds showed higher urease inhibitory activity than the standard thiourea. The compounds (3h) and (3i) exhibited excellent enzyme inhibitory activity with IC50 0.064 and 0.058 μm, respectively, while IC50 of thiourea is 20.9 μm. The kinetic mechanism analyzed by Dixon plot showed that compound (3h) is a mixed-type inhibitor while (3i) is a competitive one. Docking studies suggested that Asp633, Ala636, His492, Ala440, Lue523, Asp494 and Arg439 are the major interacting residues in the binding site of the protein and may have an instrumental role in the inhibition of enzyme's function. 2-iminothiazoline analogues (3a-j) showed good docking score (-10.6466 to -8.7215 Kcal/mol) and binding energy (London dG ranging from -14.4825 to -10.4087 Kcal/mol) which is far better than the standard thiourea (binding score in S field -4.5790 Kcal/mol London dG -4.7726 Kcal/mol). Our results inferred compound (3i) may serve as a structural model for the design of most potent urease inhibitors.
Hybrid simulation of scatter intensity in industrial cone-beam computed tomography
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.
Institute of Scientific and Technical Information of China (English)
王兵; 张会强; 王希麟
2004-01-01
The instantaneous and time-averaged statistic characteristics of the sub-grid scale (SGS) turbulent kinetic energy and SGS dissipation in a backward-facing step turbulent flow have been studied bylarge eddy simulation. The SGS turbulent kinetic energy and SGS turbulent dissipation vary in different flow regions and decrease with the flow developing spatially. The fluid molecular dissipation shares about 14% to 28% of the whole dissipation.
Adachi, Kenta; Tokushige, Masataka; Omata, Kaoru; Yamazaki, Suzuko; Iwadate, Yoshiaki
2016-06-08
Silicon oxycarbide/silica composites with well-dispersed tungsten(VI) oxide (WO3) nanoparticles were obtained as transparent hybrid xerogels via an acid-catalyzed sol-gel process (hydrolysis/condensation polymerization) of 3-(triethoxysilyl)propyl methacrylate (TESPMA) and tetraethoxysilane (TEOS). The self-diffusion mechanism of alkali-metal cations and the kinetics of the photochromic coloration process in the WO3/TESPMA/TEOS hybrid xerogel systems have been systematically investigated. Under continuous UV illumination, a gradual color change (colorless → blue) corresponding to the reduction of W(6+) into W(5+) states in WO3 nanoparticles can be confirmed from the WO3/TESPMA/TEOS hybrid xerogels containing alkali-metal sulfates, although no coloration of the hybrid xerogel without alkali-metal sulfate was observed. The coloration behavior depended exclusively on a variety of alkali-metal cations present in the hybrid xerogel system. Furthermore, a detailed analysis of the self-diffusion mechanism confirmed that the alkali-metal cations electrostatically interact with a layer of unreacted silanol groups on the TESPMA/TEOS matrix surface, and subsequently pass through the interconnected pore network of the hybrid xerogel. More interestingly, in the context of an Arrhenius analysis, we found a good coincidence between the activation energies for alkali-metal cation self-diffusion and UV-induced coloration in the WO3/TESPMA/TEOS hybrid xerogel system containing the corresponding alkali-metal sulfate. It is experimentally obvious that the photochromic properties are dominated by the diffusion process of alkali-metal cations in the WO3/TESPMA/TEOS hybrid xerogel system. Such hybrid materials with cation-controlled photochromic properties will show promising prospects in applications demanding energy-efficient "smart windows" and "smart glasses".
1981-01-01
The characteristics of a digital-analog hybrid system composed of a DJS-8 digital computer and a HMJ-200 analog computer are described as well as its applications to simulation research for an automatic flight control system. A hybrid computational example is included to illustrate the application.
Chen, Yijiang; Abraham, Douglas S.; Heckman, David P.; Kwok, Andrew; MacNeal, Bruce E.; Tran, Kristy; Wu, Janet P.
2016-03-01
A technology demonstration of free space optical communication at interplanetary distances is planned via one or more future NASA deep-space missions. Such demonstrations will "pave the way" for operational use of optical communications on future robotic/potential Human missions. Hence, the Deep Space Network architecture will need to evolve. Preliminary attempts to model the anticipated future mission set and simulate how well it loads onto assumed architectures with combinations of RF and optical apertures have been evaluated. This paper discusses the results of preliminary loading simulations for hybrid RF-optical network architectures and highlights key mission and ground infrastructure considerations that emerge.
Dupuis, A.; Koumoutsakos, P.
We present a convergence study for a hybrid Lattice Boltzmann-Molecular Dynamics model for the simulation of dense liquids. Time and length scales are decoupled by using an iterative Schwarz domain decomposition algorithm. The velocity field from the atomistic domain is introduced as forcing terms to the Lattice Boltzmann model of the continuum while the mean field of the continuum imposes mean field conditions for the atomistic domain. In the present paper we investigate the effect of varying the size of the atomistic subdomain in simulations of two dimensional flows of liquid argon past carbon nanotubes and assess the efficiency of the method.
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 networks. There have been many use of evolutionary algorithms to solve the problems which are in combinatory complexity nature, and extremely hard to solve by exact approaches. Both Genetic and Simulated annealing algorithms are similar in using controlled stochastic method to search the solution....... The paper combines the algorithms in order to analyze the impact of implementation performance....
Numerical Simulation of Carbon Nanotubes/GaAs Hybrid PV Devices with AMPS-1D
Directory of Open Access Journals (Sweden)
Georgi Xosrovashvili
2014-01-01
Full Text Available The performance and characteristics of a hybrid heterojunction single-walled carbon nanotube and GaAs solar cell are modelled and numerically simulated using AMPS-1D device simulation tool. The device physics and performance with different junction parameters are analysed. The results suggest that the open-circuit voltage changes very slightly by changing the electron affinity, acceptor and donor density while the other electrical parameters reach an optimum value. Increasing the concentration of a discrete defect density in the absorber layer decreases the electrical parameters. The current-voltage characteristics, quantum efficiency, band gap, and thickness variation of the photovoltaic response will be quantitatively considered.
High performance hybrid functional Petri net simulations of biological pathway models on CUDA.
Chalkidis, Georgios; Nagasaki, Masao; Miyano, Satoru
2011-01-01
Hybrid functional Petri nets are a wide-spread tool for representing and simulating biological models. Due to their potential of providing virtual drug testing environments, biological simulations have a growing impact on pharmaceutical research. Continuous research advancements in biology and medicine lead to exponentially increasing simulation times, thus raising the demand for performance accelerations by efficient and inexpensive parallel computation solutions. Recent developments in the field of general-purpose computation on graphics processing units (GPGPU) enabled the scientific community to port a variety of compute intensive algorithms onto the graphics processing unit (GPU). This work presents the first scheme for mapping biological hybrid functional Petri net models, which can handle both discrete and continuous entities, onto compute unified device architecture (CUDA) enabled GPUs. GPU accelerated simulations are observed to run up to 18 times faster than sequential implementations. Simulating the cell boundary formation by Delta-Notch signaling on a CUDA enabled GPU results in a speedup of approximately 7x for a model containing 1,600 cells.
On the application of hybrid meshes in hydraulic machinery CFD simulations
Schlipf, M.; Tismer, A.; Riedelbauch, S.
2016-11-01
The application of two different hybrid mesh types for the simulation of a Francis runner for automated optimization processes without user input is investigated. Those mesh types are applied to simplified test cases such as flow around NACA airfoils to identify the special mesh resolution effects with reduced complexity, like rotating cascade flows, as they occur in a turbomachine runner channel. The analysis includes the application of those different meshes on the geometries by keeping defined quality criteria and exploring the influences on the simulation results. All results are compared with reference values gained by simulations with blockstructured hexahedron meshes and the same numerical scheme. This avoids additional inaccuracies caused by further numerical and experimental measurement methods. The results show that a simulation with hybrid meshes built up by a blockstructured domain with hexahedrons around the blade in combination with a tetrahedral far field in the channel is sufficient to get results which are almost as accurate as the results gained by the reference simulation. Furthermore this method is robust enough for automated processes without user input and enables comparable meshes in size, distribution and quality for different similar geometries as occurring in optimization processes.
Burgess, David; Gingell, Peter W; Trávníček, Pavel M
2016-01-01
Supercritical collisionless perpendicular shocks have an average macrostructure determined primarily by the dynamics of ions specularly reflected at the magnetic ramp. Within the overall macrostructure, instabilities, both linear and nonlinear, generate fluctuations and microstructure. To identify the sources of such microstructure, high-resolution two- and three-dimensional simulations have been carried out using the hybrid method, wherein the ions are treated as particles and the electron response is modelled as a massless fluid. We confirm the results of earlier 2-D simulations showing both field-parallel aligned propagating fluctuations and fluctuations carried by the reflected-gyrating ions. In addition, it is shown that, for 2-D simulations of the shock coplanarity plane, the presence of short-wavelength fluctuations in all magnetic components is associated with the ion Weibel instability driven at the upstream edge of the foot by the reflected-gyrating ions. In 3-D simulations we show for the first tim...
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.
Real-time 3-D hybrid simulation of Titan's plasma interaction during a solar wind excursion
Directory of Open Access Journals (Sweden)
S. Simon
2009-09-01
Full Text Available The plasma environment of Saturn's largest satellite Titan is known to be highly variable. Since Titan's orbit is located within the outer magnetosphere of Saturn, the moon can leave the region dominated by the magnetic field of its parent body in times of high solar wind dynamic pressure and interact with the thermalized magnetosheath plasma or even with the unshocked solar wind. By applying a three-dimensional hybrid simulation code (kinetic description of ions, fluid electrons, we study in real-time the transition that Titan's plasma environment undergoes when the moon leaves Saturn's magnetosphere and enters the supermagnetosonic solar wind. In the simulation, the transition between both plasma regimes is mimicked by a reversal of the magnetic field direction as well as a change in the composition and temperature of the impinging plasma flow. When the satellite enters the solar wind, the magnetic draping pattern in its vicinity is reconfigured due to reconnection, with the characteristic time scale of this process being determined by the convection of the field lines in the undisturbed plasma flow at the flanks of the interaction region. The build-up of a bow shock ahead of Titan takes place on a typical time scale of a few minutes as well. We also analyze the erosion of the newly formed shock front upstream of Titan that commences when the moon re-enters the submagnetosonic plasma regime of Saturn's magnetosphere. Although the model presented here is far from governing the full complexity of Titan's plasma interaction during a solar wind excursion, the simulation provides important insights into general plasma-physical processes associated with such a disruptive change of the upstream flow conditions.
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
Belova, Elena; Gorelenkov, N. N.; Crocker, N. A.; Lestz, J. B.; Fredrickson, E. D.; Tang, S.
2016-10-01
Results of 3D nonlinear simulations of neutral-beam-driven compressional Alfvén eigenmodes (CAEs) in the National Spherical Torus Experiment (NSTX) are presented. Hybrid MHD-particle simulations for the H-mode NSTX discharge (shot 141398) using the HYM code show unstable CAE modes for a range of toroidal mode numbers, n =4-9, and frequencies below the ion cyclotron frequency. It is found that the essential feature of CAEs is their coupling to kinetic Alfven wave (KAW) that occurs on the high-field side at the Alfven resonance location. Nonlinear simulations demonstrate that CAEs can channel the energy of the beam ions from the injection region near the magnetic axis to the location of the resonant mode conversion at the edge of the beam density profile. This mechanism provides an alternative explanation to the observed reduced heating of the plasma core in the NSTX. A set of nonlinear simulations show that the CAE instability saturates due to nonlinear particle trapping, and a large fraction of beam energy can be transferred to several unstable CAEs of relatively large amplitudes and absorbed at the resonant location. Absorption rate shows a strong scaling with the beam power. This research was supported by the U.S. DOE contract # DE-AC02-09CH11466.
Reddell, Noah
Advances are reported in the three pillars of computational science achieving a new capability for understanding dynamic plasma phenomena outside of local thermodynamic equilibrium. A continuum kinetic model for plasma based on the Vlasov-Maxwell system for multiple particle species is developed. Consideration is added for boundary conditions in a truncated velocity domain and supporting wall interactions. A scheme to scale the velocity domain for multiple particle species with different temperatures and particle mass while sharing one computational mesh is described. A method for assessing the degree to which the kinetic solution differs from a Maxwell-Boltzmann distribution is introduced and tested on a thoroughly studied test case. The discontinuous Galerkin numerical method is extended for efficient solution of hyperbolic conservation laws in five or more particle phase-space dimensions using tensor-product hypercube elements with arbitrary polynomial order. A scheme for velocity moment integration is integrated as required for coupling between the plasma species and electromagnetic waves. A new high performance simulation code WARPM is developed to efficiently implement the model and numerical method on emerging many-core supercomputing architectures. WARPM uses the OpenCL programming model for computational kernels and task parallelism to overlap computation with communication. WARPM single-node performance and parallel scaling efficiency are analyzed with bottlenecks identified guiding future directions for the implementation. The plasma modeling capability is validated against physical problems with analytic solutions and well established benchmark problems.
CFD Simulation of Propane Cracking Tube Using Detailed Radical Kinetic Mechanism
Institute of Scientific and Technical Information of China (English)
张楠; 邱彤; 陈丙珍
2013-01-01
In the radiant section of cracking furnace, the thermal cracking process is highly coupled with turbulent flow, heat transfer and mass transfer. In this paper, a three-dimensional simulation of propane pyrolysis reactor tube is performed based on a detailed kinetic radical cracking scheme, combined with a comprehensive rigorous compu-tational fluid dynamics (CFD) model. The eddy-dissipation-concept (EDC) model is introduced to deal with turbu-lence-chemistry interaction of cracking gas, especially for the multi-step radical kinetics. Considering the high as-pect ratio and severe gradient phenomenon, numerical strategies such as grid resolution and refinement, stepping method and relaxation technique at different levels are employed to accelerate convergence. Large scale of radial nonuniformity in the vicinity of the tube wall is investigated. Spatial distributions of each radical reaction rate are first studied, and made it possible to identify the dominant elementary reactions. Additionally, a series of operating conditions including the feedstock feed rate, wall temperature profile and heat flux profile towards the reactor tubes are investigated. The obtained results can be used as scientific guide for further technical retrofit and operation op-timization aiming at high conversion and selectivity of pyrolysis process.
Energy Technology Data Exchange (ETDEWEB)
Healy, D.; Curran, H.J. [Combustion Chemistry Centre, School of Chemistry, NUI Galway (Ireland); Donato, N.S.; Aul, C.J.; Petersen, E.L. [Department of Mechanical Engineering, Texas A and M University, College Station, TX (United States); Zinner, C.M. [Mechanical, Materials and Aerospace Engineering, University of Central Florida, Orlando, FL (United States); Bourque, G. [Rolls-Royce Canada Limited, 9500 Cote de Liesse, Lachine, Quebec (Canada)
2010-08-15
Rapid compression machine and shock-tube ignition experiments were performed for real fuel/air isobutane mixtures at equivalence ratios of 0.3, 0.5, 1, and 2. The wide range of experimental conditions included temperatures from 590 to 1567 K at pressures of approximately 1, 10, 20, and 30 atm. These data represent the most comprehensive set of experiments currently available for isobutane oxidation and further accentuate the complementary attributes of the two techniques toward high-pressure oxidation experiments over a wide range of temperatures. The experimental results were used to validate a detailed chemical kinetic model composed of 1328 reactions involving 230 species. This mechanism has been successfully used to simulate previously published ignition delay times as well. A thorough sensitivity analysis was performed to gain further insight to the chemical processes occurring at various conditions. Additionally, useful ignition delay time correlations were developed for temperatures greater than 1025 K. Comparisons are also made with available isobutane data from the literature, as well as with 100% n-butane and 50-50% n-butane-isobutane mixtures in air that were presented by the authors in recent studies. In general, the kinetic model shows excellent agreement with the data over the wide range of conditions of the present study. (author)
Perez-Benito, Joaquin F; Mulero-Raichs, Mar
2016-10-06
Many kinetic studies concerning homologous reaction series report the existence of an activation enthalpy-entropy linear correlation (compensation plot), its slope being the temperature at which all the members of the series have the same rate constant (isokinetic temperature). Unfortunately, it has been demonstrated by statistical methods that the experimental errors associated with the activation enthalpy and entropy are mutually interdependent. Therefore, the possibility that some of those correlations might be caused by accidental errors has been explored by numerical simulations. As a result of this study, a computer program has been developed to evaluate the probability that experimental errors might lead to a linear compensation plot parting from an initial randomly scattered set of activation parameters (p-test). Application of this program to kinetic data for 100 homologous reaction series extracted from bibliographic sources has allowed concluding that most of the reported compensation plots can hardly be explained by the accumulation of experimental errors, thus requiring the existence of a previously existing, physically meaningful correlation.
A Gas-Kinetic Scheme For The Simulation Of Compressible Turbulent Flows
Righi, Marcello
2013-01-01
A gas-kinetic scheme for the continuum regime is applied to the simulation of turbu- lent compressible flow, by replacing the molecular relaxation time with a turbulent relaxation time in the BGK model. The turbulence dynamics is modelled on the basis of a standard, linear two-equation turbulence model. The hydrodynamic limit of the resulting turbulence model is linear in smooth flow and non-linear in the presence of stronger flow gradients. The non-linear correction terms in the numerical flux are weighed as a function of "rarefaction" - referred to turbulence dynamics and not to molecular dynamics, i.e. measured by the ratio of turbulence to mean flow scales of motion. Even though no assumptions on the nature of the turbulence have been made and a linear two-equation turbulence model is used, the turbulence gas-kinetic scheme seems able to correct the turbulent stress tensor in an effective way; on the basis of a number of turbulence modelling benchmark flow cases, characterized by strong shock - boundary l...
The linear tearing instability in three dimensional, toroidal gyro-kinetic simulations
Energy Technology Data Exchange (ETDEWEB)
Hornsby, W. A., E-mail: william.hornsby@ipp.mpg.de; Migliano, P.; Buchholz, R.; Kroenert, L.; Weikl, A.; Peeters, A. G. [Theoretical Physics V, Department of Physics, Universitaet Bayreuth, Bayreuth D-95447 (Germany); Zarzoso, D.; Poli, E. [Max-Planck-Institut für Plasmaphysik, Boltzmannstrasse 2, D-85748 Garching bei München (Germany); Casson, F. J. [CCFE, Culham Science Centre, Abingdon, Oxon OX14 3DB (United Kingdom)
2015-02-15
Linear gyro-kinetic simulations of the classical tearing mode in three-dimensional toroidal geometry were performed using the global gyro-kinetic turbulence code, GKW. The results were benchmarked against a cylindrical ideal MHD and analytical theory calculations. The stability, growth rate, and frequency of the mode were investigated by varying the current profile, collisionality, and the pressure gradients. Both collisionless and semi-collisional tearing modes were found with a smooth transition between the two. A residual, finite, rotation frequency of the mode even in the absence of a pressure gradient is observed, which is attributed to toroidal finite Larmor-radius effects. When a pressure gradient is present at low collisionality, the mode rotates at the expected electron diamagnetic frequency. However, the island rotation reverses direction at high collisionality. The growth rate is found to follow a η{sup 1∕7} scaling with collisional resistivity in the semi-collisional regime, closely following the semi-collisional scaling found by Fitzpatrick. The stability of the mode closely follows the stability analysis as performed by Hastie et al. using the same current and safety factor profiles but for cylindrical geometry, however, here a modification due to toroidal coupling and pressure effects is seen.
Energy Technology Data Exchange (ETDEWEB)
Duffey, C.; King, W.; Hamm, L.
2002-04-02
This report describes the results of SuperLig{reg_sign} 639 sorption kinetics tests conducted at the Savannah River Technology Center (SRTC) in support of the Hanford River Protection Project - Waste Treatment Plant (RPP-WTP). The RPP-WTP contract was awarded to Bechtel for the design, construction, and initial operation of a plant for the treatment and vitrification of millions of gallons of radioactive waste currently stored in tanks at Hanford, WA. Part of the current treatment process involves the removal of technetium from tank supernate solutions using columns containing SuperLig{reg_sign} 639 resin. This report is part of a body of work intended to quantify and optimize the operation of the technetium removal columns with regard to various parameters (such as liquid flow rate, column aspect ratio, resin particle size, loading and elution temperature, etc.). The tests were conducted using nonradioactive simulants of the actual tank waste samples containing rhenium as a chemical surrogate for the technetium in the actual waste. Previous column tests evaluated the impacts of liquid flow rate, bed aspect ratio, solution temperature and composition upon SuperLig{reg_sign} 639 column performance (King et al., 2000, King et al., 2003). This report describes the results of kinetics tests to determine the impacts of resin particle size, solution composition, and temperature on the rate of uptake of perrhenate ions.
Thermodynamic modeling and kinetics simulation of precipitate phases in AISI 316 stainless steels
Energy Technology Data Exchange (ETDEWEB)
Yang, Y., E-mail: yangying@ornl.gov [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Busby, J.T. [Fusion and Materials for Nuclear Systems Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States)
2014-05-01
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.
The decay kinetics of residual chlorine in cooling seawater simulation experiments
Institute of Scientific and Technical Information of China (English)
ZENG Jiangning; JIANG Zhibing; CHEN Quanzhen; ZHENG Ping; HUANG Yijun
2009-01-01
To find out the decay character of residual chlorine (RC) in the sea water, the concentration of RC was analyzed by N, N-diethyl-p-phenylenediamine (DPD) method under different simulation experimental conditions, in which salinity, temperature, and Chemical Oxygen Demand (COD) were selected. The water used in the experiment was the mixture of aging ocean water, coastal water and extracting solution of coastal sediment at appropriate level. Results are shown as follows: (1)Piecewise function can well reflect the decay dynamics of RC in the cooling seawater. Concretely,the decay dynamics of first 1 min is too rapid to ascertain using a specific kinetic function, and that of the time from 1 to 30 min is fit for the first-order kinetic model. (2) The results could be the foundation of the chemical behavior of RC in seawater, and be used as not only the guidance of the coastal power plants production and sea water desalting companies, but also the establishment of the correlative trade standard.
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.
Monte Carlo simulation of the kinetic effects on GaAs/GaAs(001) MBE growth
Ageev, Oleg A.; Solodovnik, Maxim S.; Balakirev, Sergey V.; Mikhaylin, Ilya A.; Eremenko, Mikhail M.
2017-01-01
The molecular beam epitaxial growth of GaAs on the GaAs(001)-(2×4) surface is investigated using a kinetic Monte Carlo-based method. The developed algorithm permits to focus on the kinetic effects in a wide range of growth conditions and enables considerable computational speedup. The simulation results show that the growth rate has a dramatic influence upon both the island morphology and Ga surface diffusion length. The average island size reduces with increasing growth rate while the island density increases with increasing growth rate as well as As4/Ga beam equivalent pressure ratio. As the growth rate increases, the island density becomes weaker dependent upon the As4/Ga pressure ratio and approaches to a saturation value. We also discuss three characteristics of Ga surface diffusion, namely a diffusion length of a Ga adatom deposited first, an average diffusion length, and an island spacing as an average distance between islands. The calculations show that the As4/Ga pressure ratio dependences of these characteristics obey the same law, but with different coefficients. An increase of the As4/Ga pressure ratio leads to a decrease in both the diffusion length and island spacing. However, its influence becomes stronger with increasing growth rate for the first Ga adatom diffusion length and weaker for the average diffusion length and for the island spacing.
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.
Cetinbas, Firat C.; Ahluwalia, Rajesh K.; Kariuki, Nancy; De Andrade, Vincent; Fongalland, Dash; Smith, Linda; Sharman, Jonathan; Ferreira, Paulo; Rasouli, Somaye; Myers, Deborah J.
2017-03-01
The cost and performance of proton exchange membrane fuel cells strongly depend on the cathode electrode due to usage of expensive platinum (Pt) group metal catalyst and sluggish reaction kinetics. Development of low Pt content high performance cathodes requires comprehensive understanding of the electrode microstructure. In this study, a new approach is presented to characterize the detailed cathode electrode microstructure from nm to μm length scales by combining information from different experimental techniques. In this context, nano-scale X-ray computed tomography (nano-CT) is performed to extract the secondary pore space of the electrode. Transmission electron microscopy (TEM) is employed to determine primary C particle and Pt particle size distributions. X-ray scattering, with its ability to provide size distributions of orders of magnitude more particles than TEM, is used to confirm the TEM-determined size distributions. The number of primary pores that cannot be resolved by nano-CT is approximated using mercury intrusion porosimetry. An algorithm is developed to incorporate all these experimental data in one geometric representation. Upon validation of pore size distribution against gas adsorption and mercury intrusion porosimetry data, reconstructed ionomer size distribution is reported. In addition, transport related characteristics and effective properties are computed by performing simulations on the hybrid microstructure.
Li, Zhenlong; Gorfe, Alemayehu A
2015-01-14
Lipid-polymer hybrid (LPH) nanoparticles represent a novel class of targeted drug delivery platforms that combine the advantages of liposomes and biodegradable polymeric nanoparticles. However, the molecular details of the interaction between LPHs and their target cell membranes remain poorly understood. We have investigated the receptor-mediated membrane adhesion process of a ligand-tethered LPH nanoparticle using extensive dissipative particle dynamics (DPD) simulations. We found that the spontaneous adhesion process follows a first-order kinetics characterized by two distinct stages: a rapid nanoparticle-membrane engagement, followed by a slow growth in the number of ligand-receptor pairs coupled with structural re-organization of both the nanoparticle and the membrane. The number of ligand-receptor pairs increases with the dynamic segregation of ligands and receptors toward the adhesion zone causing an out-of-plane deformation of the membrane. Moreover, the fluidity of the lipid shell allows for strong nanoparticle-membrane interactions to occur even when the ligand density is low. The LPH-membrane avidity is enhanced by the increased stability of each receptor-ligand pair due to the geometric confinement and the cooperative effect arising from multiple binding events. Thus, our results reveal the unique advantages of LPH nanoparticles as active cell-targeting nanocarriers and provide some general principles governing nanoparticle-cell interactions that may aid future design of LPHs with improved affinity and specificity for a given target of interest.
Li, Zhenlong; Gorfe, Alemayehu A.
2014-12-01
Lipid-polymer hybrid (LPH) nanoparticles represent a novel class of targeted drug delivery platforms that combine the advantages of liposomes and biodegradable polymeric nanoparticles. However, the molecular details of the interaction between LPHs and their target cell membranes remain poorly understood. We have investigated the receptor-mediated membrane adhesion process of a ligand-tethered LPH nanoparticle using extensive dissipative particle dynamics (DPD) simulations. We found that the spontaneous adhesion process follows a first-order kinetics characterized by two distinct stages: a rapid nanoparticle-membrane engagement, followed by a slow growth in the number of ligand-receptor pairs coupled with structural re-organization of both the nanoparticle and the membrane. The number of ligand-receptor pairs increases with the dynamic segregation of ligands and receptors toward the adhesion zone causing an out-of-plane deformation of the membrane. Moreover, the fluidity of the lipid shell allows for strong nanoparticle-membrane interactions to occur even when the ligand density is low. The LPH-membrane avidity is enhanced by the increased stability of each receptor-ligand pair due to the geometric confinement and the cooperative effect arising from multiple binding events. Thus, our results reveal the unique advantages of LPH nanoparticles as active cell-targeting nanocarriers and provide some general principles governing nanoparticle-cell interactions that may aid future design of LPHs with improved affinity and specificity for a given target of interest.
Huang, Chen-Hsi; Marian, Jaime
2016-10-01
We derive an Ising Hamiltonian for kinetic simulations involving interstitial and vacancy defects in binary alloys. Our model, which we term ‘ABVI’, incorporates solute transport by both interstitial defects and vacancies into a mathematically-consistent framework, and thus represents a generalization to the widely-used ABV model for alloy evolution simulations. The Hamiltonian captures the three possible interstitial configurations in a binary alloy: A-A, A-B, and B-B, which makes it particularly useful for irradiation damage simulations. All the constants of the Hamiltonian are expressed in terms of bond energies that can be computed using first-principles calculations. We implement our ABVI model in kinetic Monte Carlo simulations and perform a verification exercise by comparing our results to published irradiation damage simulations in simple binary systems with Frenkel pair defect production and several microstructural scenarios, with matching agreement found.
Lattice based Kinetic Monte Carlo Simulations of a complex chemical reaction network
Danielson, Thomas; Savara, Aditya; Hin, Celine
Lattice Kinetic Monte Carlo (KMC) simulations offer a powerful alternative to using ordinary differential equations for the simulation of complex chemical reaction networks. Lattice KMC provides the ability to account for local spatial configurations of species in the reaction network, resulting in a more detailed description of the reaction pathway. In KMC simulations with a large number of reactions, the range of transition probabilities can span many orders of magnitude, creating subsets of processes that occur more frequently or more rarely. Consequently, processes that have a high probability of occurring may be selected repeatedly without actually progressing the system (i.e. the forward and reverse process for the same reaction). In order to avoid the repeated occurrence of fast frivolous processes, it is necessary to throttle the transition probabilities in such a way that avoids altering the overall selectivity. Likewise, as the reaction progresses, new frequently occurring species and reactions may be introduced, making a dynamic throttling algorithm a necessity. We present a dynamic steady-state detection scheme with the goal of accurately throttling rate constants in order to optimize the KMC run time without compromising the selectivity of the reaction network. The algorithm has been applied to a large catalytic chemical reaction network, specifically that of methanol oxidative dehydrogenation, as well as additional pathways on CeO2(111) resulting in formaldehyde, CO, methanol, CO2, H2 and H2O as gas products.
Numazawa, Satoshi; Smith, Roger
2011-10-01
Classical harmonic transition state theory is considered and applied in discrete lattice cells with hierarchical transition levels. The scheme is then used to determine transitions that can be applied in a lattice-based kinetic Monte Carlo (KMC) atomistic simulation model. The model results in an effective reduction of KMC simulation steps by utilizing a classification scheme of transition levels for thermally activated atomistic diffusion processes. Thermally activated atomistic movements are considered as local transition events constrained in potential energy wells over certain local time periods. These processes are represented by Markov chains of multidimensional Boolean valued functions in three-dimensional lattice space. The events inhibited by the barriers under a certain level are regarded as thermal fluctuations of the canonical ensemble and accepted freely. Consequently, the fluctuating system evolution process is implemented as a Markov chain of equivalence class objects. It is shown that the process can be characterized by the acceptance of metastable local transitions. The method is applied to a problem of Au and Ag cluster growth on a rippled surface. The simulation predicts the existence of a morphology-dependent transition time limit from a local metastable to stable state for subsequent cluster growth by accretion. Excellent agreement with observed experimental results is obtained.
Kinetic Monte Carlo simulation of film morphologies at the initial stages
Institute of Scientific and Technical Information of China (English)
2008-01-01
The morphologies at the initial stages of thin film growth were studied by using Kinetic Monte Carlo techniques.A more efficient model was used to calculate the activity energy.The model involves incident atom attachment,diffusion,detachment from the surface,detached atom returning,and dimer diffusion.We edited a set of software of the model and simulated the surface morphologies by the principle of computer graphics.It is shown that the nucleuses formed at the initial stages and the surface morphologies at high temperatures are very different from those at low temperatures.The later surface growth depends on the nucleuses at the initial stages.The mechanism results from the atom thermal movement,the temperature determines the diffusion ability,and the deposition rate determines the diffusion time.
Kinetic simulations of magnetic reconnection in three-dimensional null-points.
Olshevsky, Vyacheslav; Lapenta, Giovanni; Divin, Andrey; Markidis, Stefano
2015-04-01
We report kinetic particle-in-cell simulations of an essentially three-dimensional magnetized plasma configuration. Initially the evolution is governed by large-scale fluid modes excited by the pressure imbalance. At this phase current channels (pinches) are created along the sequences of spiral null-points. After ten ion gyroperiods the relaxation is over, and about half of magnetic energy is converted to ion currents, particle heating, and generation of suprathermal particles. At the next phase the evolution is dominated by volumetric magnetic reconnection, mainly associated with spiral null-points (pinches); non-spiral nulls don't play important role in the energy release. Such reconection is a possible mechanism of magnetic energy dissipation in turbulent space plasmas where currents and twisted field lines are ubiquitous.
Kinetic Monte Carlo simulation of film morphologies at the initial stages
Institute of Scientific and Technical Information of China (English)
无
2008-01-01
The morphologies at the initial stages of thin film growth were studied by using Kinetic Monte Carlo techniques. A more efficient model was used to calculate the activity energy. The model involves incident atom attachment, diffusion, detachment from the surface, detached atom returning, and dimer diffusion. We edited a set of software of the model and simulated the surface morphologies by the principle of computer graphics. It is shown that the nucleuses formed at the initial stages and the surface morphologies at high temperatures are very different from those at low temperatures. The later surface growth depends on the nucleuses at the initial stages. The mechanism results from the atom thermal movement, the temperature determines the diffusion ability, and the deposition rate determines the diffusion time.
Full-kinetic elve model simulations and their comparison with the ISUAL observed events
Kuo, C.; Huang, T.; Chang, S.; Chou, J.; Lee, L.; Chen, A. B.; Su, H.; Hsu, R.; Frey, H. U.; Mende, S. B.; Takahashi, Y.; Lee, L.
2011-12-01
The duration of the optical emissions from elves is relatively short (kinetic chemistry in elves [Sentman et al., 2008; Kuo et al., 2011]. The modeling results can provide the relatively intensity ratios of the major and the minor emissions in elves. The estimated relative intensities can be used to analyze for the involved radiative states and to infer their percentage that fall within the ISUAL Imager filter passing band. The simulation results could also be useful in designing the imager filters for the future TLE survey missions. [*Works were supported in part by the National Space Organization (NSPO) and the National Science Council (NSC) in Taiwan under grants NSC 99-2112-M-006-006-MY3, NSC 99-2111-M-006-001-MY3, NSC 100-2119-M-006-015
Java Web Simulation (JWS); a web based database of kinetic models.
Snoep, J L; Olivier, B G
2002-01-01
Software to make a database of kinetic models accessible via the internet has been developed and a core database has been set up at http://jjj.biochem.sun.ac.za/. This repository of models, available to everyone with internet access, opens a whole new way in which we can make our models public. Via the database, a user can change enzyme parameters and run time simulations or steady state analyses. The interface is user friendly and no additional software is necessary. The database currently contains 10 models, but since the generation of the program code to include new models has largely been automated the addition of new models is straightforward and people are invited to submit their models to be included in the database.
Kinetic Monte Carlo simulations of temperature programed desorption of O/Rh(111).
Franz, T; Mittendorfer, F
2010-05-21
We present a kinetic Monte Carlo simulation based on ab initio calculations for the thermal desorption of oxygen from a Rh(111) surface. Several models have been used for the parametrization of the interaction between the adsorbed atoms. We find that models based on a parametrization with only pairwise interactions have a relatively large error in the predicted adsorption energies. This error can be significantly reduced by including three- and four-body interactions. In addition, we find that a significant amount of atoms adsorb in a second adsorption site - the hcp-hollow site - at an elevated temperature. Consequently, only a many-body multisite model of the oxygen interactions yields appropriate desorption spectra for the full coverage range, while more simple models only capture the correct shape in the low-coverage case. Our parametrization allows us to predict the adsorption energies of an arbitrary configuration of adsorbates with a mean average error of less than 6 meV/atom.
Annenkov, Sergei; Shrira, Victor
2016-04-01
We study numerically the long-term evolution of water wave spectra without wind forcing, using three different models, aiming at understanding the role of different sets of assumptions. The first model is the classical Hasselmann kinetic equation (KE). We employ the WRT code kindly provided by G. van Vledder. Two other models are new. As the second model, we use the generalised kinetic equation (gKE), derived without the assumption of quasi-stationarity. Thus, unlike the KE, the gKE is valid in the cases when a wave spectrum is changing rapidly (e.g. at the initial stage of evolution of a narrow spectrum). However, the gKE employs the same statistical closure as the KE. The third model is based on the Zakharov integrodifferential equation for water waves and does not depend on any statistical assumptions. Since the Zakharov equation plays the role of the primitive equation of the theory of wave turbulence, we refer to this model as direct numerical simulation of spectral evolution (DNS-ZE). For initial conditions, we choose two narrow-banded spectra with the same frequency distribution (a JONSWAP spectrum with high peakedness γ = 6) and different degrees of directionality. These spectra are from the set of observations collected in a directional wave tank by Onorato et al (2009). Spectrum A is very narrow in angle (corresponding to N = 840 in the cosN directional model). Spectrum B is initially wider in angle (corresponds to N = 24). Short-term evolution of both spectra (O(102) wave periods) has been studied numerically by Xiao et al (2013) using two other approaches (broad-band modified nonlinear Schrödinger equation and direct numerical simulation based on the high-order spectral method). We use these results to verify the initial stage of our DNS-ZE simulations. However, the advantage of the DNS-ZE method is that it allows to study long-term spectral evolution (up to O(104) periods), which was previously possible only with the KE. In the short-term evolution
Energy Technology Data Exchange (ETDEWEB)
Ghizzo, A. [Institut Jean Lamour UMR 7163, Université de Lorraine, BP 239 F-54506 Vandoeuvre les Nancy (France)
2013-08-15
The saturation of the Weibel instability in the relativistic regime is investigated within the Hamiltonian reduction technique based on the multistream approach developed in paper I in the linear case and in paper II for the nonlinear saturation. In this work, the study is compared with results obtained by full kinetic 1D2V Vlasov-Maxwell simulations based on a semi-Lagrangian technique. For a temperature anisotropy, qualitatively different regimes are realized depending on the excitation of the longitudinal (plasma) electric field, in contrast with the existing theories of the Weibel instability based on their purely transverse characters. The emphasis here is on gaining a better understanding of the nonlinear aspects of the Weibel instability. The multistream model offers an alternate way to make calculations or numerical experiments more tractable, when only a few moments of the velocity distribution of the plasma are considered.