WorldWideScience

Sample records for fully kinetic simulations

  1. 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.

  2. Understanding Yield Anomalies in ICF Implosions via Fully Kinetic Simulations

    Science.gov (United States)

    Taitano, William

    2017-10-01

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

  3. Fully kinetic simulations of magnetic reconnection in partially ionised gases

    Science.gov (United States)

    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.

  4. Fully kinetic particle simulations of high pressure streamer propagation

    Science.gov (United States)

    Rose, David; Welch, Dale; Thoma, Carsten; Clark, Robert

    2012-10-01

    Streamer and leader formation in high pressure devices is a dynamic process involving a hierarchy of physical phenomena. These include elastic and inelastic particle collisions in the gas, radiation generation, transport and absorption, and electrode interactions. We have performed 2D and 3D fully EM implicit particle-in-cell simulation model of gas breakdown leading to streamer formation under DC and RF fields. The model uses a Monte Carlo treatment for all particle interactions and includes discrete photon generation, transport, and absorption for ultra-violet and soft x-ray radiation. Central to the realization of this fully kinetic particle treatment is an algorithm [D. R. Welch, et al., J. Comp. Phys. 227, 143 (2007)] that manages the total particle count by species while preserving the local momentum distribution functions and conserving charge. These models are being applied to the analysis of high-pressure gas switches [D. V. Rose, et al., Phys. Plasmas 18, 093501 (2011)] and gas-filled RF accelerator cavities [D. V. Rose, et al. Proc. IPAC12, to appear].

  5. Simulation of ITG instabilities with fully kinetic ions and drift-kinetic electrons in tokamaks

    Science.gov (United States)

    Hu, Youjun; Chen, Yang; Parker, Scott

    2017-10-01

    A turbulence simulation model with fully kinetic ions and drift-kinetic electrons is being developed in the toroidal electromagnetic turbulence code GEM. This is motivated by the observation that gyrokinetic ions are not well justified in simulating turbulence in tokamak edges with steep density profile, where ρi / L is not small enough to be used a small parameter needed by the gyrokinetic ordering (here ρi is the gyro-radius of ions and L is the scale length of density profile). In this case, the fully kinetic ion model may be useful. Our model uses an implicit scheme to suppress high-frequency compressional Alfven waves and waves associated with the gyro-motion of ions. The ion orbits are advanced by using the well-known Boris scheme, which reproduces correct drift-motion even with large time-step comparable to the ion gyro-period. The field equation in this model is Ampere's law with the magnetic field eliminated by using an implicit scheme of Faraday's law. The current contributed by ions are computed by using an implicit δf method. A flux tube approximation is adopted, which makes the field equation much easier to solve. Numerical results of electromagnetic ITG obtained from this model will be presented and compared with the gyrokinetic results. This work is supported by U.S. Department of Energy, Office of Fusion Energy Sciences under Award No. DE-SC0008801.

  6. ASPEN: A fully kinetic, reduced-description particle-in-cell model for simulating parametric instabilities

    International Nuclear Information System (INIS)

    Vu, H.X.; Bezzerides, B.; DuBois, D.F.

    1999-01-01

    A fully kinetic, reduced-description particle-in-cell (RPIC) model is presented in which deviations from quasineutrality, electron and ion kinetic effects, and nonlinear interactions between low-frequency and high-frequency parametric instabilities are modeled correctly. The model is based on a reduced description where the electromagnetic field is represented by three separate temporal envelopes in order to model parametric instabilities with low-frequency and high-frequency daughter waves. Because temporal envelope approximations are invoked, the simulation can be performed on the electron time scale instead of the time scale of the light waves. The electrons and ions are represented by discrete finite-size particles, permitting electron and ion kinetic effects to be modeled properly. The Poisson equation is utilized to ensure that space-charge effects are included. The RPIC model is fully three dimensional and has been implemented in two dimensions on the Accelerated Strategic Computing Initiative (ASCI) parallel computer at Los Alamos National Laboratory, and the resulting simulation code has been named ASPEN. The authors believe this code is the first particle-in-cell code capable of simulating the interaction between low-frequency and high-frequency parametric instabilities in multiple dimensions. Test simulations of stimulated Raman scattering, stimulated Brillouin scattering, and Langmuir decay instability are presented

  7. Gyrokinetic Electron and Fully Kinetic Ion Particle Simulation of Collisionless Plasma Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Yu Lin; Xueyi Wang; Liu Chen; Zhihong Lin

    2009-08-11

    Fully kinetic-particle simulations and hybrid simulations have been utilized for decades to investigate various fundamental plasma processes, such as magnetic reconnection, fast compressional waves, and wave-particle interaction. Nevertheless, due to disparate temporal and spatial scales between electrons and ions, existing fully kinetic-particle codes have to employ either unrealistically high electron-to-ion mass ratio, me/mi, or simulation domain limited to a few or a few ten's of the ion Larmor radii, or/and time much less than the global Alfven time scale in order to accommodate available computing resources. On the other hand, in the hybrid simulation, the ions are treated as fully kinetic particles but the electrons are treated as a massless fluid. The electron kinetic effects, e.g., wave-particle resonances and finite electron Larmor radius effects, are completely missing. Important physics, such as the electron transit time damping of fast compressional waves or the triggering mechanism of magnetic reconnection in collisionless plasmas is absent in the hybrid codes. Motivated by these considerations and noting that dynamics of interest to us has frequencies lower than the electron gyrofrequency, we planned to develop an innovative particle simulation model, gyrokinetic (GK) electrons and fully kinetic (FK) ions. In the GK-electron and FK-ion (GKe/FKi) particle simulation model, the rapid electron cyclotron motion is removed, while keeping finite electron Larmor radii, realistic me/mi ratio, wave-particle interactions, and off-diagonal components of electron pressure tensor. The computation power can thus be significantly improved over that of the full-particle codes. As planned in the project DE-FG02-05ER54826, we have finished the development of the new GK-electron and FK-ion scheme, finished its benchmark for a uniform plasma in 1-D, 2-D, and 3-D systems against linear waves obtained from analytical theories, and carried out a further convergence

  8. Gyrokinetic Electron and Fully Kinetic Ion Particle Simulation of Collisionless Plasma Dynamics

    International Nuclear Information System (INIS)

    Lin, Yu; Wang, Xueyi; Chen, Liu; Lin, Zhihong

    2009-01-01

    Fully kinetic-particle simulations and hybrid simulations have been utilized for decades to investigate various fundamental plasma processes, such as magnetic reconnection, fast compressional waves, and wave-particle interaction. Nevertheless, due to disparate temporal and spatial scales between electrons and ions, existing fully kinetic-particle codes have to employ either unrealistically high electron-to-ion mass ratio, me/mi, or simulation domain limited to a few or a few ten's of the ion Larmor radii, or/and time much less than the global Alfven time scale in order to accommodate available computing resources. On the other hand, in the hybrid simulation, the ions are treated as fully kinetic particles but the electrons are treated as a massless fluid. The electron kinetic effects, e.g., wave-particle resonances and finite electron Larmor radius effects, are completely missing. Important physics, such as the electron transit time damping of fast compressional waves or the triggering mechanism of magnetic reconnection in collisionless plasmas is absent in the hybrid codes. Motivated by these considerations and noting that dynamics of interest to us has frequencies lower than the electron gyrofrequency, we planned to develop an innovative particle simulation model, gyrokinetic (GK) electrons and fully kinetic (FK) ions. In the GK-electron and FK-ion (GKe/FKi) particle simulation model, the rapid electron cyclotron motion is removed, while keeping finite electron Larmor radii, realistic me/mi ratio, wave-particle interactions, and off-diagonal components of electron pressure tensor. The computation power can thus be significantly improved over that of the full-particle codes. As planned in the project DE-FG02-05ER54826, we have finished the development of the new GK-electron and FK-ion scheme, finished its benchmark for a uniform plasma in 1-D, 2-D, and 3-D systems against linear waves obtained from analytical theories, and carried out a further convergence test

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

    Science.gov (United States)

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

    2017-10-01

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

  10. A fully kinetic, self-consistent particle simulation model of the collisionless plasma--sheath region

    International Nuclear Information System (INIS)

    Procassini, R.J.; Birdsall, C.K.; Morse, E.C.

    1990-01-01

    A fully kinetic particle-in-cell (PIC) model is used to self-consistently determine the steady-state potential profile in a collisionless plasma that contacts a floating, absorbing boundary. To balance the flow of particles to the wall, a distributed source region is used to inject particles into the one-dimensional system. The effect of the particle source distribution function on the source region and collector sheath potential drops, and particle velocity distributions is investigated. The ion source functions proposed by Emmert et al. [Phys. Fluids 23, 803 (1980)] and Bissell and Johnson [Phys. Fluids 30, 779 (1987)] (and various combinations of these) are used for the injection of both ions and electrons. The values of the potential drops obtained from the PIC simulations are compared to those from the theories of Emmert et al., Bissell and Johnson, and Scheuer and Emmert [Phys. Fluids 31, 3645 (1988)], all of which assume that the electron density is related to the plasma potential via the Boltzmann relation. The values of the source region and total potential drop are found to depend on the choice of the electron source function, as well as the ion source function. The question of an infinite electric field at the plasma--sheath interface, which arises in the analyses of Bissell and Johnson and Scheuer and Emmert, is also addressed

  11. Fully kinetic simulation of ion acoustic and dust-ion acoustic waves

    International Nuclear Information System (INIS)

    Hosseini Jenab, S. M.; Kourakis, I.; Abbasi, H.

    2011-01-01

    A series of numerical simulations is presented, based on a recurrence-free Vlasov kinetic model using kinetic phase point trajectories. All plasma components are modeled kinetically via a Vlasov evolution equation, then coupled through Poisson's equation. The dynamics of ion acoustic waves in an electron-ion and in a dusty (electron-ion-dust) plasma configuration are investigated, focusing on wave decay due to Landau damping and, in particular, on the parametric dependence of the damping rate on the dust concentration and on the electron-to-ion temperature ratio. In the absence of dust, the occurrence of damping was observed, as expected, and its dependence to the relative magnitude of the electron vs ion temperature(s) was investigated. When present, the dust component influences the charge balance, enabling dust-ion acoustic waves to survive Landau damping even in the extreme regime where T e ≅ T i . The Landau damping rate is shown to be minimized for a strong dust concentration or/and for a high value of the electron-to-ion temperature ratio. Our results confirm earlier theoretical considerations and contribute to the interpretation of experimental observations of dust-ion acoustic wave characteristics.

  12. The singing comet 67P: utilizing fully kinetic simulations to study its interaction with the solar wind plasma

    Science.gov (United States)

    Deca, J.; Divin, A. V.; Horanyi, M.; Henri, P.

    2016-12-01

    We present preliminary results of the first 3-D fully kinetic and electromagnetic simulations of the solar wind interaction with 67P/Churyumov-Gerasimenko at 3 AU, before the comet transitions into its high-activity phase. We focus on the global cometary environment and the electron-kinetic activity of the interaction. In addition to the background solar wind plasma flow, our model includes also plasma-driven ionization of cometary neutrals and collisional effects. We approximate mass loading of cold cometary oxygen and hydrogen using a hyperbolic relation with distance to the comet. We consider two primary cases: a weak outgassing comet (with the peak ion density 10x the solar wind density) and a moderately outgassing comet (with the peak ion density 50x the solar wind density). The weak comet is characterized by the formation of a narrow region containing a compressed solar wind (the density of the solar wind ion population is 3x the value far upstream of the comet) and a magnetic barrier ( 2x to 4x the interplanetary magnetic field). Blobs of plasma are detached continuously from this sheath region. Standing electromagnetic waves are excited in the cometary wake due to a strong anisotropy in the plasma pressure, as the density and the magnetic field magnitude are anti-correlated.The moderate mass-loading case shows more dynamics at the dayside region. The stagnation of the solar wind flow is accompanied by the formation of elongated density stripes, indicating the presence of a Rayleigh-Taylor instability. These density cavities are elongated in the direction of the magnetic field and encompass the dayside ionopause. To conclude, we believe that our results provide vital information to disentangle the observations made by the Rosetta spacecraft and compose a global solar wind - comet interaction model.

  13. Fully implicit kinetic modelling of collisional plasmas

    International Nuclear Information System (INIS)

    Mousseau, V.A.

    1996-05-01

    This dissertation describes a numerical technique, Matrix-Free Newton Krylov, for solving a simplified Vlasov-Fokker-Planck equation. This method is both deterministic and fully implicit, and may not have been a viable option before current developments in numerical methods. Results are presented that indicate the efficiency of the Matrix-Free Newton Krylov method for these fully-coupled, nonlinear integro-differential equations. The use and requirement for advanced differencing is also shown. To this end, implementations of Chang-Cooper differencing and flux limited Quadratic Upstream Interpolation for Convective Kinematics (QUICK) are presented. Results are given for a fully kinetic ion-electron problem with a self consistent electric field calculated from the ion and electron distribution functions. This numerical method, including advanced differencing, provides accurate solutions, which quickly converge on workstation class machines. It is demonstrated that efficient steady-state solutions can be achieved to the non-linear integro-differential equation, obtaining quadratic convergence, without incurring the large memory requirements of an integral operator. Model problems are presented which simulate plasma impinging on a plate with both high and low neutral particle recycling typical of a divertor in a Tokamak device. These model problems demonstrate the performance of the new solution method

  14. Nonlinear saturation of the slab ITG instability and zonal flow generation with fully kinetic ions

    Science.gov (United States)

    Miecnikowski, Matthew T.; Sturdevant, Benjamin J.; Chen, Yang; Parker, Scott E.

    2018-05-01

    Fully kinetic turbulence models are of interest for their potential to validate or replace gyrokinetic models in plasma regimes where the gyrokinetic expansion parameters are marginal. Here, we demonstrate fully kinetic ion capability by simulating the growth and nonlinear saturation of the ion-temperature-gradient instability in shearless slab geometry assuming adiabatic electrons and including zonal flow dynamics. The ion trajectories are integrated using the Lorentz force, and the cyclotron motion is fully resolved. Linear growth and nonlinear saturation characteristics show excellent agreement with analogous gyrokinetic simulations across a wide range of parameters. The fully kinetic simulation accurately reproduces the nonlinearly generated zonal flow. This work demonstrates nonlinear capability, resolution of weak gradient drive, and zonal flow physics, which are critical aspects of modeling plasma turbulence with full ion dynamics.

  15. Fully Resolved Simulations of 3D Printing

    Science.gov (United States)

    Tryggvason, Gretar; Xia, Huanxiong; Lu, Jiacai

    2017-11-01

    Numerical simulations of Fused Deposition Modeling (FDM) (or Fused Filament Fabrication) where a filament of hot, viscous polymer is deposited to ``print'' a three-dimensional object, layer by layer, are presented. A finite volume/front tracking method is used to follow the injection, cooling, solidification and shrinking of the filament. The injection of the hot melt is modeled using a volume source, combined with a nozzle, modeled as an immersed boundary, that follows a prescribed trajectory. The viscosity of the melt depends on the temperature and the shear rate and the polymer becomes immobile as its viscosity increases. As the polymer solidifies, the stress is found by assuming a hyperelastic constitutive equation. The method is described and its accuracy and convergence properties are tested by grid refinement studies for a simple setup involving two short filaments, one on top of the other. The effect of the various injection parameters, such as nozzle velocity and injection velocity are briefly examined and the applicability of the approach to simulate the construction of simple multilayer objects is shown. The role of fully resolved simulations for additive manufacturing and their use for novel processes and as the ``ground truth'' for reduced order models is discussed.

  16. Simulations of fully deformed oscillating flux tubes

    Science.gov (United States)

    Karampelas, K.; Van Doorsselaere, T.

    2018-02-01

    Context. In recent years, a number of numerical studies have been focusing on the significance of the Kelvin-Helmholtz instability in the dynamics of oscillating coronal loops. This process enhances the transfer of energy into smaller scales, and has been connected with heating of coronal loops, when dissipation mechanisms, such as resistivity, are considered. However, the turbulent layer is expected near the outer regions of the loops. Therefore, the effects of wave heating are expected to be confined to the loop's external layers, leaving their denser inner parts without a heating mechanism. Aim. In the current work we aim to study the spatial evolution of wave heating effects from a footpoint driven standing kink wave in a coronal loop. Methods: Using the MPI-AMRVAC code, we performed ideal, three dimensional magnetohydrodynamic simulations of footpoint driven transverse oscillations of a cold, straight coronal flux tube, embedded in a hotter environment. We have also constructed forward models for our simulation using the FoMo code. Results: The developed transverse wave induced Kelvin-Helmholtz (TWIKH) rolls expand throughout the tube cross-section, and cover it entirely. This turbulence significantly alters the initial density profile, leading to a fully deformed cross section. As a consequence, the resistive and viscous heating rate both increase over the entire loop cross section. The resistive heating rate takes its maximum values near the footpoints, while the viscous heating rate at the apex. Conclusions: We conclude that even a monoperiodic driver can spread wave heating over the whole loop cross section, potentially providing a heating source in the inner loop region. Despite the loop's fully deformed structure, forward modelling still shows the structure appearing as a loop. A movie attached to Fig. 1 is available at http://https://www.aanda.org

  17. Global fully kinetic models of planetary magnetospheres with iPic3D

    Science.gov (United States)

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

    2016-12-01

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

  18. Numerical stability of finite difference algorithms for electrochemical kinetic simulations: Matrix stability analysis of the classic explicit, fully implicit and Crank-Nicolson methods and typical problems involving mixed boundary conditions

    DEFF Research Database (Denmark)

    Bieniasz, Leslaw K.; Østerby, Ole; Britz, Dieter

    1995-01-01

    The stepwise numerical stability of the classic explicit, fully implicit and Crank-Nicolson finite difference discretizations of example diffusional initial boundary value problems from electrochemical kinetics has been investigated using the matrix method of stability analysis. Special attention...... has been paid to the effect of the discretization of the mixed, linear boundary condition with time-dependent coefficients on stability, assuming the two-point forward-difference approximations for the gradient at the left boundary (electrode). Under accepted assumptions one obtains the usual...... stability criteria for the classic explicit and fully implicit methods. The Crank-Nicolson method turns out to be only conditionally stable in contrast to the current thought regarding this method....

  19. Fully Adaptive Radar Modeling and Simulation Development

    Science.gov (United States)

    2017-04-01

    using an object oriented programming (OOP) approach. It includes a FAR engine to control the operation of the perception-action (PA) cycle and...is unlimited 41 NATO North Atlantic Treaty Organization OOP object oriented programming OSU The Ohio State University PA perception-action PDF...development and testing on simulated, previously collected, and real-time streaming data. The architecture is coded in MATLAB using an object oriented

  20. On the kinetic theory of a fully ionized gas

    International Nuclear Information System (INIS)

    Bezerra Junior, A.G.; Rodbard, M.G.; Kremer, G.M.

    1993-01-01

    An alternative method for kinetic theory recently proposed, that combines the features of the Chapman-Enskog and Grad methods, neither using a solution of the integral equation nor the field equations of the moments, is applied to ionized gases. Like in the Grad method, the deviation from equilibrium of the moments are used. Like in the method of Grad, the deviation from equilibrium of the distribution function is written in terms of the moments of the distribution function, but the constitutive equations follow direct from the Boltzmann equation through the Chapman-Enskog method. (author)

  1. Monte Carlo simulation of fully Markovian stochastic geometries

    International Nuclear Information System (INIS)

    Lepage, Thibaut; Delaby, Lucie; Malvagi, Fausto; Mazzolo, Alain

    2010-01-01

    The interest in resolving the equation of transport in stochastic media has continued to increase these last years. For binary stochastic media it is often assumed that the geometry is Markovian, which is never the case in usual environments. In the present paper, based on rigorous mathematical theorems, we construct fully two-dimensional Markovian stochastic geometries and we study their main properties. In particular, we determine a percolation threshold p c , equal to 0.586 ± 0.0015 for such geometries. Finally, Monte Carlo simulations are performed through these geometries and the results compared to homogeneous geometries. (author)

  2. Fully resolved simulations of expansion waves propagating into particle beds

    Science.gov (United States)

    Marjanovic, Goran; Hackl, Jason; Annamalai, Subramanian; Jackson, Thomas; Balachandar, S.

    2017-11-01

    There is a tremendous amount of research that has been done on compression waves and shock waves moving over particles but very little concerning expansion waves. Using 3-D direct numerical simulations, this study will explore expansion waves propagating into fully resolved particle beds of varying volume fractions and geometric arrangements. The objectives of these simulations are as follows: 1) To fully resolve all (1-way coupled) forces on the particles in a time varying flow and 2) to verify state-of-the-art drag models for such complex flows. We will explore a range of volume fractions, from very low ones that are similar to single particle flows, to higher ones where nozzling effects are observed between neighboring particles. Further, we will explore two geometric arrangements: body centered cubic and face centered cubic. We will quantify the effects that volume fraction and geometric arrangement plays on the drag forces and flow fields experienced by the particles. These results will then be compared to theoretical predictions from a model based on the generalized Faxen's theorem. This work was supported in part by the U.S. Department of Energy under the Predictive Science Academic Alliance Program, under Contract No. DE-NA0002378.

  3. Kinetics from Replica Exchange Molecular Dynamics Simulations.

    Science.gov (United States)

    Stelzl, Lukas S; Hummer, Gerhard

    2017-08-08

    Transitions between metastable states govern many fundamental processes in physics, chemistry and biology, from nucleation events in phase transitions to the folding of proteins. The free energy surfaces underlying these processes can be obtained from simulations using enhanced sampling methods. However, their altered dynamics makes kinetic and mechanistic information difficult or impossible to extract. Here, we show that, with replica exchange molecular dynamics (REMD), one can not only sample equilibrium properties but also extract kinetic information. For systems that strictly obey first-order kinetics, the procedure to extract rates is rigorous. For actual molecular systems whose long-time dynamics are captured by kinetic rate models, accurate rate coefficients can be determined from the statistics of the transitions between the metastable states at each replica temperature. We demonstrate the practical applicability of the procedure by constructing master equation (Markov state) models of peptide and RNA folding from REMD simulations.

  4. Multigrid Methods for Fully Implicit Oil Reservoir Simulation

    Science.gov (United States)

    Molenaar, J.

    1996-01-01

    In this paper we consider the simultaneous flow of oil and water in reservoir rock. This displacement process is modeled by two basic equations: the material balance or continuity equations and the equation of motion (Darcy's law). For the numerical solution of this system of nonlinear partial differential equations there are two approaches: the fully implicit or simultaneous solution method and the sequential solution method. In the sequential solution method the system of partial differential equations is manipulated to give an elliptic pressure equation and a hyperbolic (or parabolic) saturation equation. In the IMPES approach the pressure equation is first solved, using values for the saturation from the previous time level. Next the saturations are updated by some explicit time stepping method; this implies that the method is only conditionally stable. For the numerical solution of the linear, elliptic pressure equation multigrid methods have become an accepted technique. On the other hand, the fully implicit method is unconditionally stable, but it has the disadvantage that in every time step a large system of nonlinear algebraic equations has to be solved. The most time-consuming part of any fully implicit reservoir simulator is the solution of this large system of equations. Usually this is done by Newton's method. The resulting systems of linear equations are then either solved by a direct method or by some conjugate gradient type method. In this paper we consider the possibility of applying multigrid methods for the iterative solution of the systems of nonlinear equations. There are two ways of using multigrid for this job: either we use a nonlinear multigrid method or we use a linear multigrid method to deal with the linear systems that arise in Newton's method. So far only a few authors have reported on the use of multigrid methods for fully implicit simulations. Two-level FAS algorithm is presented for the black-oil equations, and linear multigrid for

  5. Fully Coupled Simulation of Lithium Ion Battery Cell Performance

    Energy Technology Data Exchange (ETDEWEB)

    Trembacki, Bradley L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Murthy, Jayathi Y. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Roberts, Scott Alan [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-09-01

    Lithium-ion battery particle-scale (non-porous electrode) simulations applied to resolved electrode geometries predict localized phenomena and can lead to better informed decisions on electrode design and manufacturing. This work develops and implements a fully-coupled finite volume methodology for the simulation of the electrochemical equations in a lithium-ion battery cell. The model implementation is used to investigate 3D battery electrode architectures that offer potential energy density and power density improvements over traditional layer-by-layer particle bed battery geometries. Advancement of micro-scale additive manufacturing techniques has made it possible to fabricate these 3D electrode microarchitectures. A variety of 3D battery electrode geometries are simulated and compared across various battery discharge rates and length scales in order to quantify performance trends and investigate geometrical factors that improve battery performance. The energy density and power density of the 3D battery microstructures are compared in several ways, including a uniform surface area to volume ratio comparison as well as a comparison requiring a minimum manufacturable feature size. Significant performance improvements over traditional particle bed electrode designs are observed, and electrode microarchitectures derived from minimal surfaces are shown to be superior. A reduced-order volume-averaged porous electrode theory formulation for these unique 3D batteries is also developed, allowing simulations on the full-battery scale. Electrode concentration gradients are modeled using the diffusion length method, and results for plate and cylinder electrode geometries are compared to particle-scale simulation results. Additionally, effective diffusion lengths that minimize error with respect to particle-scale results for gyroid and Schwarz P electrode microstructures are determined.

  6. 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...

  7. Kinetic Simulations of Type II Radio Burst Emission Processes

    Science.gov (United States)

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

    2011-12-01

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

  8. Kinetic simulation on collisional bounded plasma

    International Nuclear Information System (INIS)

    Zhu, S.P.; Sato, Tetsuya; Tomita, Yukihiro; Hatori, Tadatsugu

    1998-01-01

    A self-consistent kinetic simulation model on collisional bounded plasma is presented. The electric field is given by solving Poisson equation and collisions among particles (including charged particles and neutral particles) are included. The excitation and ionization of neutral particle, and recombination are also contained in the present model. The formation of potential structure near a boundary for a discharge system was used as an application of this model. (author)

  9. Kinetic simulations in plasmas: a general view and some applications

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Maria Virginia [Instituto Nacional de Pesquisas Espaciais (INPE), Sao Jose dos Campos, SP (Brazil). Lab. Associado de Plasma]. E-mail: alves@plasma.inpe.br

    1999-07-01

    In these lecture notes we talk about kinetic simulations plasma physics. We present a general view of the different approach that can be given to kinetic plasmas depending on the physical problem to be investigated. Some applications of kinetic simulations to space plasma phenomena and Pierce electrodes are introduced. (author)

  10. Kinetic simulations in plasmas: a general view and some applications

    International Nuclear Information System (INIS)

    Alves, Maria Virginia

    1999-01-01

    In these lecture notes we talk about kinetic simulations plasma physics. We present a general view of the different approach that can be given to kinetic plasmas depending on the physical problem to be investigated. Some applications of kinetic simulations to space plasma phenomena and Pierce electrodes are introduced. (author)

  11. CHEMSIMUL: A simulator for chemical kinetics

    International Nuclear Information System (INIS)

    Kirkegaard, P.; Bjergbakke, E.

    1999-01-01

    CHEMSIMUL is a computer program system for numerical simulation of chemical reaction systems. It can be used for modeling complex kinetics in many contexts, in particular radiolytic processes. It contains a translator module and a module for solving the resulting coupled nonlinear ordinary differential equations. An overview of the program system is given, and its use is illustrated by examples. A number of special features are described, in particular a method for verifying the mass balance. Moreover, the document contains a complete User's Guide for running CHEMSIMUL on a PC or another computer. Finally, the mathematical implementation is discussed. (au)

  12. Kinetic Simulations of Dense Plasma Focus Breakdown

    Science.gov (United States)

    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.

  13. Multigrid methods for fully implicit oil reservoir simulation

    Energy Technology Data Exchange (ETDEWEB)

    Molenaar, J.

    1995-12-31

    In this paper, the authors consider the simultaneous flow of oil and water in reservoir rock. This displacement process is modeled by two basic equations the material balance or continuity equations, and the equation of motion (Darcy`s law). For the numerical solution of this system of nonlinear partial differential equations, there are two approaches: the fully implicit or simultaneous solution method, and the sequential solution method. In this paper, the authors consider the possibility of applying multigrid methods for the iterative solution of the systems of nonlinear equations.

  14. Improving reticle defect disposition via fully automated lithography simulation

    Science.gov (United States)

    Mann, Raunak; Goodman, Eliot; Lao, Keith; Ha, Steven; Vacca, Anthony; Fiekowsky, Peter; Fiekowsky, Dan

    2016-03-01

    Most advanced wafer fabs have embraced complex pattern decoration, which creates numerous challenges during in-fab reticle qualification. These optical proximity correction (OPC) techniques create assist features that tend to be very close in size and shape to the main patterns as seen in Figure 1. A small defect on an assist feature will most likely have little or no impact on the fidelity of the wafer image, whereas the same defect on a main feature could significantly decrease device functionality. In order to properly disposition these defects, reticle inspection technicians need an efficient method that automatically separates main from assist features and predicts the resulting defect impact on the wafer image. Analysis System (ADAS) defect simulation system[1]. Up until now, using ADAS simulation was limited to engineers due to the complexity of the settings that need to be manually entered in order to create an accurate result. A single error in entering one of these values can cause erroneous results, therefore full automation is necessary. In this study, we propose a new method where all needed simulation parameters are automatically loaded into ADAS. This is accomplished in two parts. First we have created a scanner parameter database that is automatically identified from mask product and level names. Second, we automatically determine the appropriate simulation printability threshold by using a new reference image (provided by the inspection tool) that contains a known measured value of the reticle critical dimension (CD). This new method automatically loads the correct scanner conditions, sets the appropriate simulation threshold, and automatically measures the percentage of CD change caused by the defect. This streamlines qualification and reduces the number of reticles being put on hold, waiting for engineer review. We also present data showing the consistency and reliability of the new method, along with the impact on the efficiency of in

  15. Vlasov simulations of Kinetic Alfven Waves at proton kinetic scales

    NARCIS (Netherlands)

    C.L. Vasconez; F. Valentini (Francesco); E. Camporeale (Enrico); P. Veltri

    2014-01-01

    htmlabstractKinetic Alfv ́en waves represent an important subject in space plasma physics, since they are thought to play a crucial role in the development of the turbulent energy cascade in the solar wind plasma at short wavelengths (of the order of the proton inertial length d p and beyond). A

  16. Simulations of Model Microswimmers with Fully Resolved Hydrodynamics

    Science.gov (United States)

    Oyama, Norihiro; Molina, John J.; Yamamoto, Ryoichi

    2017-10-01

    Swimming microorganisms, which include bacteria, algae, and spermatozoa, play a fundamental role in most biological processes. These swimmers are a special type of active particle, that continuously convert local energy into propulsive forces, thereby allowing them to move through their surrounding fluid medium. While the size, shape, and propulsion mechanism vary from one organism to the next, they share certain general characteristics: they exhibit force-free motion and they swim at a small Reynolds number. To study the dynamics of such systems, we use the squirmer model, which provides an ideal representation of swimmers as spheroidal particles that propel owing to a modified boundary condition at their surface. We have considered the single-particle and many-particle dynamics of swimmers in bulk and confined systems using the smoothed profile method, which allows us to efficiently solve the coupled particle-fluid problem. For the single-particle dynamics, we studied the diffusive behavior caused by the swimming of the particles. At short-time scales, the diffusion is caused by the hydrodynamic interactions, whereas at long-time scales, it is determined by the particle-particle collisions. Thus, the short-time diffusion will be the same for both swimmers and inert tracer particles. We then investigated the dynamics of confined microswimmers using cylindrical and parallel-plate confining walls. For the cylindrical confinement, we find evidence of an order/disorder phase transition which depends on the specific type of swimmers and the size of the cylinder. Under parallel-plane walls, some swimmers exhibit wavelike modes, which lead to traveling density waves that bounce back and forth between the walls. From an analysis of the bulk systems, we can show that this wavelike motion can be understood as a pseudoacoustic mode and is a consequence of the intrinsic swimming properties of the particles. The results presented here, together with the simulation method that

  17. Simulation studies of plasma waves in the electron foreshock - The transition from reactive to kinetic instability

    Science.gov (United States)

    Dum, C. T.

    1990-01-01

    Particle simulation experiments were used to analyze the electron beam-plasma instability. It is shown that there is a transition from the reactive state of the electron beam-plasma instability to the kinetic instability of Langmuir waves. Quantitative tests, which include an evaluation of the dispersion relation for the evolving non-Maxwellian beam distribution, show that a quasi-linear theory describes the onset of this transition and applies again fully to the kinetic stage. This stage is practically identical to the late stage seen in simulations of plasma waves in the electron foreshock described by Dum (1990).

  18. Numerical Simulation of the Kinetic Critical Nucleus

    OpenAIRE

    Sanada, Masaaki; Nishioka, Kazumi; Okada, Masahumi; Maksimov, Igor, L.

    1997-01-01

    Our main interest is to see whether the number density indicates a peak at the kinetically stable critical nucleus due to its kinetical stability. We have numerically calculated the time evolution of the number densities of clusters in the case of water vapor nucleation. We employ the condition in which the difference between the size of the thermodynamic crtitical nucleus and that of the kinetic one is appreciable. The results show that the peak does not appear in the number densities of clu...

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

    Science.gov (United States)

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

    2017-12-01

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

  20. Development and Sensitivity Analysis of a Fully Kinetic Model of Sequential Reductive Dechlorination in Groundwater

    DEFF Research Database (Denmark)

    Malaguerra, Flavio; Chambon, Julie Claire Claudia; Bjerg, Poul Løgstrup

    2011-01-01

    experiments of complete trichloroethene (TCE) degradation in natural sediments. Global sensitivity analysis was performed using the Morris method and Sobol sensitivity indices to identify the most influential model parameters. Results show that the sulfate concentration and fermentation kinetics are the most...

  1. Molecular Dynamics Simulations of Kinetic Models for Chiral Dominance in Soft Condensed Matter

    DEFF Research Database (Denmark)

    Toxvaerd, Søren

    2001-01-01

    Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality......Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality...

  2. Operational High Resolution Chemical Kinetics Simulation, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Numerical simulations of chemical kinetics are critical to addressing urgent issues in both the developed and developing world. Ongoing demand for higher resolution...

  3. Towards a fully kinetic 3D electromagnetic particle-in-cell model of streamer formation and dynamics in high-pressure electronegative gases

    International Nuclear Information System (INIS)

    Rose, D. V.; Welch, D. R.; Clark, R. E.; Thoma, C.; Zimmerman, W. R.; Bruner, N.; Rambo, P. K.; Atherton, B. W.

    2011-01-01

    Streamer and leader formation in high pressure devices is dynamic process involving a broad range of physical phenomena. These include elastic and inelastic particle collisions in the gas, radiation generation, transport and absorption, and electrode interactions. Accurate modeling of these physical processes is essential for a number of applications, including high-current, laser-triggered gas switches. Towards this end, we present a new 3D implicit particle-in-cell simulation model of gas breakdown leading to streamer formation in electronegative gases. The model uses a Monte Carlo treatment for all particle interactions and includes discrete photon generation, transport, and absorption for ultra-violet and soft x-ray radiation. Central to the realization of this fully kinetic particle treatment is an algorithm that manages the total particle count by species while preserving the local momentum distribution functions and conserving charge [D. R. Welch, T. C. Genoni, R. E. Clark, and D. V. Rose, J. Comput. Phys. 227, 143 (2007)]. The simulation model is fully electromagnetic, making it capable of following, for example, the evolution of a gas switch from the point of laser-induced localized breakdown of the gas between electrodes through the successive stages of streamer propagation, initial electrode current connection, and high-current conduction channel evolution, where self-magnetic field effects are likely to be important. We describe the model details and underlying assumptions used and present sample results from 3D simulations of streamer formation and propagation in SF 6 .

  4. Towards a fully kinetic 3D electromagnetic particle-in-cell model of streamer formation and dynamics in high-pressure electronegative gases

    Science.gov (United States)

    Rose, D. V.; Welch, D. R.; Clark, R. E.; Thoma, C.; Zimmerman, W. R.; Bruner, N.; Rambo, P. K.; Atherton, B. W.

    2011-09-01

    Streamer and leader formation in high pressure devices is dynamic process involving a broad range of physical phenomena. These include elastic and inelastic particle collisions in the gas, radiation generation, transport and absorption, and electrode interactions. Accurate modeling of these physical processes is essential for a number of applications, including high-current, laser-triggered gas switches. Towards this end, we present a new 3D implicit particle-in-cell simulation model of gas breakdown leading to streamer formation in electronegative gases. The model uses a Monte Carlo treatment for all particle interactions and includes discrete photon generation, transport, and absorption for ultra-violet and soft x-ray radiation. Central to the realization of this fully kinetic particle treatment is an algorithm that manages the total particle count by species while preserving the local momentum distribution functions and conserving charge [D. R. Welch, T. C. Genoni, R. E. Clark, and D. V. Rose, J. Comput. Phys. 227, 143 (2007)]. The simulation model is fully electromagnetic, making it capable of following, for example, the evolution of a gas switch from the point of laser-induced localized breakdown of the gas between electrodes through the successive stages of streamer propagation, initial electrode current connection, and high-current conduction channel evolution, where self-magnetic field effects are likely to be important. We describe the model details and underlying assumptions used and present sample results from 3D simulations of streamer formation and propagation in SF6.

  5. Towards a fully kinetic 3D electromagnetic particle-in-cell model of streamer formation and dynamics in high-pressure electronegative gases

    Energy Technology Data Exchange (ETDEWEB)

    Rose, D. V.; Welch, D. R.; Clark, R. E.; Thoma, C.; Zimmerman, W. R.; Bruner, N. [Voss Scientific, LLC, Albuquerque, New Mexico 87108 (United States); Rambo, P. K.; Atherton, B. W. [Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)

    2011-09-15

    Streamer and leader formation in high pressure devices is dynamic process involving a broad range of physical phenomena. These include elastic and inelastic particle collisions in the gas, radiation generation, transport and absorption, and electrode interactions. Accurate modeling of these physical processes is essential for a number of applications, including high-current, laser-triggered gas switches. Towards this end, we present a new 3D implicit particle-in-cell simulation model of gas breakdown leading to streamer formation in electronegative gases. The model uses a Monte Carlo treatment for all particle interactions and includes discrete photon generation, transport, and absorption for ultra-violet and soft x-ray radiation. Central to the realization of this fully kinetic particle treatment is an algorithm that manages the total particle count by species while preserving the local momentum distribution functions and conserving charge [D. R. Welch, T. C. Genoni, R. E. Clark, and D. V. Rose, J. Comput. Phys. 227, 143 (2007)]. The simulation model is fully electromagnetic, making it capable of following, for example, the evolution of a gas switch from the point of laser-induced localized breakdown of the gas between electrodes through the successive stages of streamer propagation, initial electrode current connection, and high-current conduction channel evolution, where self-magnetic field effects are likely to be important. We describe the model details and underlying assumptions used and present sample results from 3D simulations of streamer formation and propagation in SF{sub 6}.

  6. Fast simulation options in LHCb from ReDecay to fully parametrised

    CERN Multimedia

    Muller, Dominik

    2017-01-01

    With the steady increase in the precision of flavour physics measurements with data from Run 2 of the LHC, the LHCb experiment requires simulated data samples of ever increasing magnitude to study the detector response in detail. However, relying on an increase of computing resources available for the production of simulated samples will not suffice to achieve this goal. Therefore, multiple efforts are currently being investigated to reduce the time needed to simulate an event. This talk presents a summary of those efforts in LHCb, focusing on the newest developments: re-using parts of previously simulated events and a fully parametric detector description using the DELPHES framework. The former merges a simulation of an underlying event multiple times with signal decays simulated separately, achieving an order of magnitude increase in speed with identical precision. The latter provides a parametric solution replacing the full, GEANT4-based simulation, including the smearing of particles' energies, efficienci...

  7. A nondissipative simulation method for the drift kinetic equation

    International Nuclear Information System (INIS)

    Watanabe, Tomo-Hiko; Sugama, Hideo; Sato, Tetsuya

    2001-07-01

    With the aim to study the ion temperature gradient (ITG) driven turbulence, a nondissipative kinetic simulation scheme is developed and comprehensively benchmarked. The new simulation method preserving the time-reversibility of basic kinetic equations can successfully reproduce the analytical solutions of asymmetric three-mode ITG equations which are extended to provide a more general reference for benchmarking than the previous work [T.-H. Watanabe, H. Sugama, and T. Sato: Phys. Plasmas 7 (2000) 984]. It is also applied to a dissipative three-mode system, and shows a good agreement with the analytical solution. The nondissipative simulation result of the ITG turbulence accurately satisfies the entropy balance equation. Usefulness of the nondissipative method for the drift kinetic simulations is confirmed in comparisons with other dissipative schemes. (author)

  8. MAGNETIC CYCLES IN A DYNAMO SIMULATION OF FULLY CONVECTIVE M-STAR PROXIMA CENTAURI

    Energy Technology Data Exchange (ETDEWEB)

    Yadav, Rakesh K.; Wolk, Scott J. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Christensen, Ulrich R. [Max-Planck-Institut für Sonnensystemforschung, Justus-von-Liebig-Weg 3, D-37077 Göttingen (Germany); Poppenhaeger, Katja, E-mail: rakesh.yadav@cfa.harvard.edu [Astrophysics Research Center, Queen’s University Belfast, Belfast BT7 1NN (United Kingdom)

    2016-12-20

    The recent discovery of an Earth-like exoplanet around Proxima Centauri has shined a spot light on slowly rotating fully convective M-stars. When such stars rotate rapidly (period ≲20 days), they are known to generate very high levels of activity that is powered by a magnetic field much stronger than the solar magnetic field. Recent theoretical efforts are beginning to understand the dynamo process that generates such strong magnetic fields. However, the observational and theoretical landscape remains relatively uncharted for fully convective M-stars that rotate slowly. Here, we present an anelastic dynamo simulation designed to mimic some of the physical characteristics of Proxima Centauri, a representative case for slowly rotating fully convective M-stars. The rotating convection spontaneously generates differential rotation in the convection zone that drives coherent magnetic cycles where the axisymmetric magnetic field repeatedly changes polarity at all latitudes as time progress. The typical length of the “activity” cycle in the simulation is about nine years, in good agreement with the recently proposed activity cycle length of about seven years for Proxima Centauri. Comparing our results with earlier work, we hypothesis that the dynamo mechanism undergoes a fundamental change in nature as fully convective stars spin down with age.

  9. The Particle-in-Cell and Kinetic Simulation Software Center

    Science.gov (United States)

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

    2017-10-01

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

  10. Kinetic simulations of Rayleigh-Taylor instabilities

    International Nuclear Information System (INIS)

    Sagert, Irina; Bauer, Wolfgang; Colbry, Dirk; Howell, Jim; Staber, Alec; Strother, Terrance

    2014-01-01

    We report on an ongoing project to develop a large scale Direct Simulation Monte Carlo code. The code is primarily aimed towards applications in astrophysics such as simulations of core-collapse supernovae. It has been tested on shock wave phenomena in the continuum limit and for matter out of equilibrium. In the current work we focus on the study of fluid instabilities. Like shock waves these are routinely used as test-cases for hydrodynamic codes and are discussed to play an important role in the explosion mechanism of core-collapse supernovae. As a first test we study the evolution of a single-mode Rayleigh-Taylor instability at the interface of a light and a heavy fluid in the presence of a gravitational acceleration. To suppress small-wavelength instabilities caused by the irregularity in the separation layer we use a large particle mean free path. The latter leads to the development of a diffusion layer as particles propagate from one fluid into the other. For small amplitudes, when the instability is in the linear regime, we compare its position and shape to the analytic prediction. Despite the broadening of the fluid interface we see a good agreement with the analytic solution. At later times we observe the development of a mushroom like shape caused by secondary Kelvin-Helmholtz instabilities as seen in hydrodynamic simulations and consistent with experimental observations.

  11. How a Fully Automated eHealth Program Simulates Three Therapeutic Processes: A Case Study.

    Science.gov (United States)

    Holter, Marianne T S; Johansen, Ayna; Brendryen, Håvar

    2016-06-28

    eHealth programs may be better understood by breaking down the components of one particular program and discussing its potential for interactivity and tailoring in regard to concepts from face-to-face counseling. In the search for the efficacious elements within eHealth programs, it is important to understand how a program using lapse management may simultaneously support working alliance, internalization of motivation, and behavior maintenance. These processes have been applied to fully automated eHealth programs individually. However, given their significance in face-to-face counseling, it may be important to simulate the processes simultaneously in interactive, tailored programs. We propose a theoretical model for how fully automated behavior change eHealth programs may be more effective by simulating a therapist's support of a working alliance, internalization of motivation, and managing lapses. We show how the model is derived from theory and its application to Endre, a fully automated smoking cessation program that engages the user in several "counseling sessions" about quitting. A descriptive case study based on tools from the intervention mapping protocol shows how each therapeutic process is simulated. The program supports the user's working alliance through alliance factors, the nonembodied relational agent Endre and computerized motivational interviewing. Computerized motivational interviewing also supports internalized motivation to quit, whereas a lapse management component responds to lapses. The description operationalizes working alliance, internalization of motivation, and managing lapses, in terms of eHealth support of smoking cessation. A program may simulate working alliance, internalization of motivation, and lapse management through interactivity and individual tailoring, potentially making fully automated eHealth behavior change programs more effective.

  12. Solar-simulator-pumped atomic iodine laser kinetics

    Science.gov (United States)

    Wilson, H. W.; Raju, S.; Shiu, Y. J.

    1983-01-01

    The literature contains broad ranges of disagreement in kinetic data for the atomic iodine laser. A kinetic model of a solar-simulator-pumped iodine laser is used to select those kinetic data consistent with recent laser experiments at the Langley Research Center. Analysis of the solar-simulator-pumped laser experiments resulted in the following estimates of rate coefficients: for alkyl radical (n-C3F7) and atomic iodine (I) recombination, 4.3 x 10 to the 11th power (1.9) + or - cu cm/s; for n-C3F7I stabilized atomic iodine recombination (I + I) 3.7 x 10 to the -32nd power (2.3) + or -1 cm to the 6th power/s; and for molecular iodine (I2) quenching, 3.1 x 10 to the -11th power (1.6) + or - 1 cu cm/s. These rates are consistent with the recent measurements.

  13. 3D nozzle flow simulations including state-to-state kinetics calculation

    Science.gov (United States)

    Cutrone, L.; Tuttafesta, M.; Capitelli, M.; Schettino, A.; Pascazio, G.; Colonna, G.

    2014-12-01

    In supersonic and hypersonic flows, thermal and chemical non-equilibrium is one of the fundamental aspects that must be taken into account for the accurate characterization of the plasma. In this paper, we present an optimized methodology to approach plasma numerical simulation by state-to-state kinetics calculations in a fully 3D Navier-Stokes CFD solver. Numerical simulations of an expanding flow are presented aimed at comparing the behavior of state-to-state chemical kinetics models with respect to the macroscopic thermochemical non-equilibrium models that are usually used in the numerical computation of high temperature hypersonic flows. The comparison is focused both on the differences in the numerical results and on the computational effort associated with each approach.

  14. Lattice Boltzmann simulations of heat transfer in fully developed periodic incompressible flows

    Science.gov (United States)

    Wang, Zimeng; Shang, Helen; Zhang, Junfeng

    2017-06-01

    Flow and heat transfer in periodic structures are of great interest for many applications. In this paper, we carefully examine the periodic features of fully developed periodic incompressible thermal flows, and incorporate them in the lattice Boltzmann method (LBM) for flow and heat transfer simulations. Two numerical approaches, the distribution modification (DM) approach and the source term (ST) approach, are proposed; and they can both be used for periodic thermal flows with constant wall temperature (CWT) and surface heat flux boundary conditions. However, the DM approach might be more efficient, especially for CWT systems since the ST approach requires calculations of the streamwise temperature gradient at all lattice nodes. Several example simulations are conducted, including flows through flat and wavy channels and flows through a square array with circular cylinders. Results are compared to analytical solutions, previous studies, and our own LBM calculations using different simulation techniques (i.e., the one-module simulation vs. the two-module simulation, and the DM approach vs. the ST approach) with good agreement. These simple, however, representative simulations demonstrate the accuracy and usefulness of our proposed LBM methods for future thermal periodic flow simulations.

  15. A scalable fully implicit framework for reservoir simulation on parallel computers

    KAUST Repository

    Yang, Haijian

    2017-11-10

    The modeling of multiphase fluid flow in porous medium is of interest in the field of reservoir simulation. The promising numerical methods in the literature are mostly based on the explicit or semi-implicit approach, which both have certain stability restrictions on the time step size. In this work, we introduce and study a scalable fully implicit solver for the simulation of two-phase flow in a porous medium with capillarity, gravity and compressibility, which is free from the limitations of the conventional methods. In the fully implicit framework, a mixed finite element method is applied to discretize the model equations for the spatial terms, and the implicit Backward Euler scheme with adaptive time stepping is used for the temporal integration. The resultant nonlinear system arising at each time step is solved in a monolithic way by using a Newton–Krylov type method. The corresponding linear system from the Newton iteration is large sparse, nonsymmetric and ill-conditioned, consequently posing a significant challenge to the fully implicit solver. To address this issue, the family of additive Schwarz preconditioners is taken into account to accelerate the convergence of the linear system, and thereby improves the robustness of the outer Newton method. Several test cases in one, two and three dimensions are used to validate the correctness of the scheme and examine the performance of the newly developed algorithm on parallel computers.

  16. A scalable fully implicit framework for reservoir simulation on parallel computers

    KAUST Repository

    Yang, Haijian; Sun, Shuyu; Li, Yiteng; Yang, Chao

    2017-01-01

    The modeling of multiphase fluid flow in porous medium is of interest in the field of reservoir simulation. The promising numerical methods in the literature are mostly based on the explicit or semi-implicit approach, which both have certain stability restrictions on the time step size. In this work, we introduce and study a scalable fully implicit solver for the simulation of two-phase flow in a porous medium with capillarity, gravity and compressibility, which is free from the limitations of the conventional methods. In the fully implicit framework, a mixed finite element method is applied to discretize the model equations for the spatial terms, and the implicit Backward Euler scheme with adaptive time stepping is used for the temporal integration. The resultant nonlinear system arising at each time step is solved in a monolithic way by using a Newton–Krylov type method. The corresponding linear system from the Newton iteration is large sparse, nonsymmetric and ill-conditioned, consequently posing a significant challenge to the fully implicit solver. To address this issue, the family of additive Schwarz preconditioners is taken into account to accelerate the convergence of the linear system, and thereby improves the robustness of the outer Newton method. Several test cases in one, two and three dimensions are used to validate the correctness of the scheme and examine the performance of the newly developed algorithm on parallel computers.

  17. Efficient uncertainty quantification in fully-integrated surface and subsurface hydrologic simulations

    Science.gov (United States)

    Miller, K. L.; Berg, S. J.; Davison, J. H.; Sudicky, E. A.; Forsyth, P. A.

    2018-01-01

    Although high performance computers and advanced numerical methods have made the application of fully-integrated surface and subsurface flow and transport models such as HydroGeoSphere common place, run times for large complex basin models can still be on the order of days to weeks, thus, limiting the usefulness of traditional workhorse algorithms for uncertainty quantification (UQ) such as Latin Hypercube simulation (LHS) or Monte Carlo simulation (MCS), which generally require thousands of simulations to achieve an acceptable level of accuracy. In this paper we investigate non-intrusive polynomial chaos for uncertainty quantification, which in contrast to random sampling methods (e.g., LHS and MCS), represents a model response of interest as a weighted sum of polynomials over the random inputs. Once a chaos expansion has been constructed, approximating the mean, covariance, probability density function, cumulative distribution function, and other common statistics as well as local and global sensitivity measures is straightforward and computationally inexpensive, thus making PCE an attractive UQ method for hydrologic models with long run times. Our polynomial chaos implementation was validated through comparison with analytical solutions as well as solutions obtained via LHS for simple numerical problems. It was then used to quantify parametric uncertainty in a series of numerical problems with increasing complexity, including a two-dimensional fully-saturated, steady flow and transient transport problem with six uncertain parameters and one quantity of interest; a one-dimensional variably-saturated column test involving transient flow and transport, four uncertain parameters, and two quantities of interest at 101 spatial locations and five different times each (1010 total); and a three-dimensional fully-integrated surface and subsurface flow and transport problem for a small test catchment involving seven uncertain parameters and three quantities of interest at

  18. Fully integrated analysis of reactor kinetics, thermalhydraulics and the reactor control system in the MAPLE-X10 research reactor

    International Nuclear Information System (INIS)

    Shim, S.Y.; Carlson, P.A.; Baxter, D.K.

    1992-01-01

    A prototype research reactor, designated MAPLE-X10 (Multipurpose Applied Physics Lattice Experimental - X 10MW), is currently being built at AECL's Chalk River Laboratories. The CATHENA (Canadian Algorithm for Thermalhydraulic Network Analysis) two-fluid code was used in the safety analysis of the reactor to determine the adequacy of core cooling during postulated reactivity and loss-of-forced-flow transients. The system responses to a postulated transient are predicted including the feedback between reactor kinetics, thermalhydrauilcs and the reactor control systems. This paper describes the MAPLE-X10 reactor and the modelling methodology used. Sample simulations of postulated loss-of-heat-sink and loss-of-regulation transients are presented. (author)

  19. A parallel code named NEPTUNE for 3D fully electromagnetic and pic simulations

    International Nuclear Information System (INIS)

    Dong Ye; Yang Wenyuan; Chen Jun; Zhao Qiang; Xia Fang; Ma Yan; Xiao Li; Sun Huifang; Chen Hong; Zhou Haijing; Mao Zeyao; Dong Zhiwei

    2010-01-01

    A parallel code named NEPTUNE for 3D fully electromagnetic and particle-in-cell (PIC) simulations is introduced, which could run on the Linux system with hundreds to thousand CPUs. NEPTUNE is suitable to simulate entire 3D HPM devices; many HPM devices are simulated and designed by using it. In NEPTUNE code, the electromagnetic fields are updated by using the finite-difference in time domain (FDTD) method of solving Maxwell equations and the particles are moved by using Buneman-Boris advance method of solving relativistic Newton-Lorentz equation. Electromagnetic fields and particles are coupled by using liner weighing interpolation PIC method, and the electric filed components are corrected by using Boris method of solve Poisson equation in order to ensure charge-conservation. NEPTUNE code could construct many complicated geometric structures, such as arbitrary axial-symmetric structures, plane transforming structures, slow-wave-structures, coupling holes, foils, and so on. The boundary conditions used in NEPTUNE code are introduced in brief, including perfectly electric conductor boundary, external wave boundary, and particle boundary. Finally, some typical HPM devices are simulated and test by using NEPTUNE code, including MILO, RBWO, VCO, and RKA. The simulation results are with correct and credible physical images, and the parallel efficiencies are also given. (authors)

  20. Non-linear punctual kinetics applied to PWR reactors simulation

    International Nuclear Information System (INIS)

    Cysne, F.S.

    1978-11-01

    In order to study some kinds of nuclear reactor accidents, a simulation is made using the punctual kinetics model for the reactor core. The following integration methods are used: Hansen's method in which a linearization is made and CSMP using a variable interval fourth-order Runge Kutta method. The results were good and were compared with those obtained by the code Dinamica I which uses a finite difference integration method of backward kind. (Author) [pt

  1. A fully coupled finite element framework for thermal fracturing simulation in subsurface cold CO2 injection

    Directory of Open Access Journals (Sweden)

    Shunde Yin

    2018-03-01

    Simulation of thermal fracturing during cold CO2 injection involves the coupled processes of heat transfer, mass transport, rock deforming as well as fracture propagation. To model such a complex coupled system, a fully coupled finite element framework for thermal fracturing simulation is presented. This framework is based on the theory of non-isothermal multiphase flow in fracturing porous media. It takes advantage of recent advances in stabilized finite element and extended finite element methods. The stabilized finite element method overcomes the numerical instability encountered when the traditional finite element method is used to solve the convection dominated heat transfer equation, while the extended finite element method overcomes the limitation with traditional finite element method that a model has to be remeshed when a fracture is initiated or propagating and fracturing paths have to be aligned with element boundaries.

  2. Fully implicit two-phase reservoir simulation with the additive schwarz preconditioned inexact newton method

    KAUST Repository

    Liu, Lulu

    2013-01-01

    The fully implicit approach is attractive in reservoir simulation for reasons of numerical stability and the avoidance of splitting errors when solving multiphase flow problems, but a large nonlinear system must be solved at each time step, so efficient and robust numerical methods are required to treat the nonlinearity. The Additive Schwarz Preconditioned Inexact Newton (ASPIN) framework, as an option for the outermost solver, successfully handles strong nonlinearities in computational fluid dynamics, but is barely explored for the highly nonlinear models of complex multiphase flow with capillarity, heterogeneity, and complex geometry. In this paper, the fully implicit ASPIN method is demonstrated for a finite volume discretization based on incompressible two-phase reservoir simulators in the presence of capillary forces and gravity. Numerical experiments show that the number of global nonlinear iterations is not only scalable with respect to the number of processors, but also significantly reduced compared with the standard inexact Newton method with a backtracking technique. Moreover, the ASPIN method, in contrast with the IMPES method, saves overall execution time because of the savings in timestep size.

  3. 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.

  4. Isogeometric variational multiscale large-eddy simulation of fully-developed turbulent flow over a wavy wall

    KAUST Repository

    Chang, Kyungsik

    2012-09-01

    We report on the isogeometric residual-based variational multiscale (VMS) large eddy simulation of a fully developed turbulent flow over a wavy wall. To assess the predictive capability of the VMS modeling framework, we compare its predictions against the results from direct numerical simulation (DNS) and large eddy simulation (LES) and, when available, against experimental measurements. We use C 1 quadratic B-spline basis functions to represent the smooth geometry of the sinusoidal lower wall and the solution variables. The Reynolds numbers of the flows considered are 6760 and 30,000 based on the bulk velocity and average channel height. The ratio of amplitude to wavelength (α/λ) of the sinusoidal wavy surface is set to 0.05. The computational domain is 2λ×1.05λ×λ in the streamwise, wall-normal and spanwise directions, respectively. For the Re=6760 case, mean averaged quantities, including velocity and pressure profiles, and the separation/reattachment points in the recirculation region, are compared with DNS and experimental data. The turbulent kinetic energy and Reynolds stress are in good agreement with benchmark data. Coherent structures over the wavy wall are observed in isosurfaces of the Q-criterion and show similar features to those previously reported in the literature. Comparable accuracy to DNS solutions is obtained with at least one order of magnitude fewer degrees of freedom. For the Re=30,000 case, good agreement was obtained for mean wall shear stress and velocity profiles compared with available LES results reported in the literature. © 2012 Elsevier Ltd.

  5. Isogeometric variational multiscale large-eddy simulation of fully-developed turbulent flow over a wavy wall

    KAUST Repository

    Chang, Kyungsik; Hughes, Thomas Jr R; Calo, Victor M.

    2012-01-01

    We report on the isogeometric residual-based variational multiscale (VMS) large eddy simulation of a fully developed turbulent flow over a wavy wall. To assess the predictive capability of the VMS modeling framework, we compare its predictions against the results from direct numerical simulation (DNS) and large eddy simulation (LES) and, when available, against experimental measurements. We use C 1 quadratic B-spline basis functions to represent the smooth geometry of the sinusoidal lower wall and the solution variables. The Reynolds numbers of the flows considered are 6760 and 30,000 based on the bulk velocity and average channel height. The ratio of amplitude to wavelength (α/λ) of the sinusoidal wavy surface is set to 0.05. The computational domain is 2λ×1.05λ×λ in the streamwise, wall-normal and spanwise directions, respectively. For the Re=6760 case, mean averaged quantities, including velocity and pressure profiles, and the separation/reattachment points in the recirculation region, are compared with DNS and experimental data. The turbulent kinetic energy and Reynolds stress are in good agreement with benchmark data. Coherent structures over the wavy wall are observed in isosurfaces of the Q-criterion and show similar features to those previously reported in the literature. Comparable accuracy to DNS solutions is obtained with at least one order of magnitude fewer degrees of freedom. For the Re=30,000 case, good agreement was obtained for mean wall shear stress and velocity profiles compared with available LES results reported in the literature. © 2012 Elsevier Ltd.

  6. Demonstration of fully coupled simplified extended station black-out accident simulation with RELAP-7

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Haihua [Idaho National Lab. (INL), Idaho Falls, ID (United States); Zhang, Hongbin [Idaho National Lab. (INL), Idaho Falls, ID (United States); Zou, Ling [Idaho National Lab. (INL), Idaho Falls, ID (United States); Anders, David [Idaho National Lab. (INL), Idaho Falls, ID (United States); Martineau, Richard [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2014-10-01

    The RELAP-7 code is the next generation nuclear reactor system safety analysis code being developed at the Idaho National Laboratory (INL). The RELAP-7 code develop-ment effort started in October of 2011 and by the end of the second development year, a number of physical components with simplified two phase flow capability have been de-veloped to support the simplified boiling water reactor (BWR) extended station blackout (SBO) analyses. The demonstration case includes the major components for the primary system of a BWR, as well as the safety system components for the safety relief valve (SRV), the reactor core isolation cooling (RCIC) system, and the wet well. Three scenar-ios for the SBO simulations have been considered. Since RELAP-7 is not a severe acci-dent analysis code, the simulation stops when fuel clad temperature reaches damage point. Scenario I represents an extreme station blackout accident without any external cooling and cooling water injection. The system pressure is controlled by automatically releasing steam through SRVs. Scenario II includes the RCIC system but without SRV. The RCIC system is fully coupled with the reactor primary system and all the major components are dynamically simulated. The third scenario includes both the RCIC system and the SRV to provide a more realistic simulation. This paper will describe the major models and dis-cuss the results for the three scenarios. The RELAP-7 simulations for the three simplified SBO scenarios show the importance of dynamically simulating the SRVs, the RCIC sys-tem, and the wet well system to the reactor safety during extended SBO accidents.

  7. Molecular dynamics simulations of a fully hydrated dipalmitoyl phosphatidylcholine bilayer with different macroscopic boundary conditions and parameters

    NARCIS (Netherlands)

    Tieleman, D.P; Berendsen, H.J.C.

    1996-01-01

    We compared molecular dynamics simulations of a bilayer of 128 fully hydrated phospholipid (DPPC) molecules, using different parameters and macroscopic boundary conditions. The same system was studied under constant pressure, constant volume, and constant surface tension boundary conditions, with

  8. Fully three dimensional simulations of rotating convection at low Prandtl number

    Science.gov (United States)

    Kaplan, E.; Schaeffer, N.; Cardin, P.

    2016-12-01

    Rotating thermal convection in spheres or spherical shells has been extensively studied for Prandtl number unity.However, planetary cores are made of liquid metals which have low Prandtl numbers Pr ≤ 0.1. Recently, using a quasi-geostrophic approximation, Guervilly & Cardin (2016) have studied nonlinear convection in rotating full sphere with internal heating at low Prandtl (0.01 ≤ Pr ≤ 0.1) and Ekman (10-8 ≤ Ek ≤ 10-5 ) numbers. They have found a bifurcation between a weak branch characterized by thermal Rossby waves and a strong branch characterized by a strong zonal flow with multiple jets. In these quasi-geostrophic simulations, where vorticity is defined to be constant along the axis of rotation, these bifurcations could be super- or sub-critical or exhibit hysteresis depending on the Ek and Prnumbers of the simulations. Here we present fully three dimensional simulations carried out over a portion of the parameter space (down to Ek = 10-6, Pr = 0.01) that confirm the scaling and bifurcations of the weak and strong branches found in the QG models. Additionally, by modeling the full flow we get information about the full meridional circulation of the convective fluid. The vigorous flows of the sub-critical strong branch may help to generate powerful dynamos before an inner-core has been formed, with a heat flux extracted from the mantle very close to the adiabatic flux.

  9. Osborne Reynolds pipe flow: direct numerical simulation from laminar to fully-developed turbulence

    Science.gov (United States)

    Adrian, R. J.; Wu, X.; Moin, P.; Baltzer, J. R.

    2014-11-01

    Osborne Reynolds' pipe experiment marked the onset of modern viscous flow research, yet the detailed mechanism carrying the laminar state to fully-developed turbulence has been quite elusive, despite notable progress related to dynamic edge-state theory. Here, we continue our direct numerical simulation study on this problem using a 250R long, spatially-developing pipe configuration with various Reynolds numbers, inflow disturbances, and inlet base flow states. For the inlet base flow, both fully-developed laminar profile and the uniform plug profile are considered. Inlet disturbances consist of rings of turbulence of different width and radial location. In all the six cases examined so far, energy norms show exponential growth with axial distance until transition after an initial decay near the inlet. Skin-friction overshoots the Moody's correlation in most, but not all, the cases. Another common theme is that lambda vortices amplified out of susceptible elements in the inlet disturbances trigger rapidly growing hairpin packets at random locations and times, after which infant turbulent spots appear. Mature turbulent spots in the pipe transition are actually tight concentrations of hairpin packets looking like a hairpin forest. The plug flow inlet profile requires much stronger disturbances to transition than the parabolic profile.

  10. A fully magnetohydrodynamic simulation of three-dimensional non-null reconnection

    International Nuclear Information System (INIS)

    Pontin, D.I.; Galsgaard, K.; Hornig, G.; Priest, E.R.

    2005-01-01

    A knowledge of the nature of fully three-dimensional magnetic reconnection is crucial in understanding a great many processes in plasmas. It has been previously shown that in the kinematic regime the evolution of magnetic flux in three-dimensional reconnection is very different from two dimensions. In this paper a numerical fully magnetohydrodynamic simulation is described, in which this evolution is investigated. The reconnection takes place in the absence of a magnetic null point, and the nonideal region is localized in the center of the domain. The effect of differently prescribed resistivities is considered. The magnetic field is stressed by shear boundary motions, and a current concentration grows within the volume. A stagnation-point flow develops, with strong outflow jets emanating from the reconnection region. The behavior of the magnetic flux matches closely that discovered in the kinematic regime. In particular, it is found that no unique field line velocity exists, and that as a result field lines change their connections continually and continuously throughout the nonideal region. In order to describe the motion of magnetic flux within the domain, it is therefore necessary to use two different field line velocities. The importance of a component of the electric field parallel to the magnetic field is also demonstrated

  11. Temporal acceleration of spatially distributed kinetic Monte Carlo simulations

    International Nuclear Information System (INIS)

    Chatterjee, Abhijit; Vlachos, Dionisios G.

    2006-01-01

    The computational intensity of kinetic Monte Carlo (KMC) simulation is a major impediment in simulating large length and time scales. In recent work, an approximate method for KMC simulation of spatially uniform systems, termed the binomial τ-leap method, was introduced [A. Chatterjee, D.G. Vlachos, M.A. Katsoulakis, Binomial distribution based τ-leap accelerated stochastic simulation, J. Chem. Phys. 122 (2005) 024112], where molecular bundles instead of individual processes are executed over coarse-grained time increments. This temporal coarse-graining can lead to significant computational savings but its generalization to spatially lattice KMC simulation has not been realized yet. Here we extend the binomial τ-leap method to lattice KMC simulations by combining it with spatially adaptive coarse-graining. Absolute stability and computational speed-up analyses for spatial systems along with simulations provide insights into the conditions where accuracy and substantial acceleration of the new spatio-temporal coarse-graining method are ensured. Model systems demonstrate that the r-time increment criterion of Chatterjee et al. obeys the absolute stability limit for values of r up to near 1

  12. Kinetic Simulation and Energetic Neutral Atom Imaging of the Magnetosphere

    Science.gov (United States)

    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.

  13. Fully coupled numerical simulation of fire in tunnels: From fire scenario to structural response

    Directory of Open Access Journals (Sweden)

    Pesavento F.

    2013-09-01

    Full Text Available In this paper we present an efficient tool for simulation of a fire scenario in a tunnel. The strategy adopted is based on a 3D-2D coupling technique between the fluid domain and the solid one. So, the thermally driven CFD part is solved in a three dimensional cavity i.e. the tunnel, and the concrete part is solved on 2D sections normal to the tunnel axis, at appropriate intervals. The heat flux and temperature values, which serve as coupling terms between the fluid and the structural problem, are interpolated between the sections. Between the solid and the fluid domain an interface layer is created for the calculation of the heat flux exchange based on a “wall law”. In the analysis of the concrete structures, concrete is treated as a multiphase porous material. Some examples of application of this fully coupled tool will be shown.

  14. 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

  15. Thermodynamic and kinetic simulation of transient liquid-phase bonding

    Science.gov (United States)

    Lindner, Brad

    The use of numeric computational methods for the simulation of materials systems is becoming more prevalent and an understanding of these tools may soon be a necessity for Materials Engineers and Scientists. The applicability of numerical simulation methods to transient liquid-phase (TLP) bonding is evaluated using a type 316L/MBF-51 material system. The comparisons involve the calculation of bulk diffusivities, tracking of interface positions during dissolution, widening, and isothermal solidification stages, as well as comparison of elemental composition profiles. The simulations were performed with Thermo-Calc and DICTRA software packages and the experiments with differential scanning calorimetry (DSC), scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and optical microscopic methods. Analytical methods are also discussed to enhance understanding. The results of the investigation show that while general agreement between simulations and experiments can be obtained, assumptions made with the simulation programs may cause difficulty in interpretation of the results unless the user has sufficient, mathematical, thermodynamic, kinetic, and simulation background.

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

    Science.gov (United States)

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

    2017-12-01

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

  17. Corrections to classical kinetic and transport theory for a two-temparature, fully ionized plasma in electromagnetic fields

    International Nuclear Information System (INIS)

    Oeien, A.H.

    1977-06-01

    Sets of lower order and higher order kinetic and macroscopic equations are developed for a plasma where collisions are important but electrons and ions are allowed to have different temperatures when transports, due to gradients and fields, set in. Solving the lower order kinetic equations and taking appropriate velocity moments we show that usual classical transports emerge. From the higher order kinetic equations special notice is taken of some new correction terms to the classical transports. These corrections are linear in gradients and fields, some of which are found in a two-temperature state only. (Auth.)

  18. A transient fully coupled climate-ice-sheet simulation of the last glacial inception

    Science.gov (United States)

    Lofverstrom, M.; Otto-Bliesner, B. L.; Lipscomb, W. H.; Fyke, J. G.; Marshall, S.; Sacks, B.; Brady, E. C.

    2017-12-01

    The last glacial inception occurred around 115 ka, following a relative minimum in the Northern Hemisphere summer insolation. It is believed that small and spatially separated ice caps initially formed in the high elevation regions of northern Canada, Scandinavia, and along the Siberian Arctic coast. These ice caps subsequently migrated down in the valleys where they coalesced and formed the initial seeds of the large coherent ice masses that covered the northern parts of the North American and Eurasian continents over most of the last glacial cycle. Sea level records show that the initial growth period lasted for about 10 kyrs, and the resulting ice sheets may have lowered the global sea level by as much as 30 to 50 meters. Here we examine the transient climate system evolution over the period between 118 and 110 ka, using the fully coupled Community Earth System Model, version 2 (CESM2). This model features a two-way coupled high-resolution (4x4 km) ice-sheet component (Community Ice Sheet model, version 2; CISM2) that simulates ice sheets as an interactive component of the climate system. We impose a transient forcing protocol where the greenhouse gas concentrations and the orbital parameters follow the nominal year in the simulation; the model topography is also dynamically evolving in order to reflect changes in ice elevation throughout the simulation. The analysis focuses on how the climate system evolves over this time interval, with a special focus on glacial inception in the high-latitude continents. Results will highlight how the evolving ice sheets compare to data and previous model based reconstructions.

  19. MODFLOW-OWHM v2: The next generation of fully integrated hydrologic simulation software

    Science.gov (United States)

    Boyce, S. E.; Hanson, R. T.; Ferguson, I. M.; Reimann, T.; Henson, W.; Mehl, S.; Leake, S.; Maddock, T.

    2016-12-01

    The One-Water Hydrologic Flow Model (One-Water) is a MODFLOW-based integrated hydrologic flow model designed for the analysis of a broad range of conjunctive-use and climate-related issues. One-Water fully links the movement and use of groundwater, surface water, and imported water for consumption by agriculture and natural vegetation on the landscape, and for potable and other uses within a supply-and-demand framework. One-Water includes linkages for deformation-, flow-, and head-dependent flows; additional observation and parameter options for higher-order calibrations; and redesigned code for facilitation of self-updating models and faster simulation run times. The next version of One-Water, currently under development, will include a new surface-water operations module that simulates dynamic reservoir operations, a new sustainability analysis package that facilitates the estimation and simulation of reduced storage depletion and captured discharge, a conduit-flow process for karst aquifers and leaky pipe networks, a soil zone process that adds an enhanced infiltration process, interflow, deep percolation and soil moisture, and a new subsidence and aquifer compaction package. It will also include enhancements to local grid refinement, and additional features to facilitate easier model updates, faster execution, better error messages, and more integration/cross communication between the traditional MODFLOW packages. By retaining and tracking the water within the hydrosphere, One-Water accounts for "all of the water everywhere and all of the time." This philosophy provides more confidence in the water accounting by the scientific community and provides the public a foundation needed to address wider classes of problems. Ultimately, more complex questions are being asked about water resources, so they require a more complete answer about conjunctive-use and climate-related issues.

  20. Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization

    KAUST Repository

    Shao, Jing; Tang, Wei; Xia, Ru; Feng, Xiaoshuang; Chen, Peng; Qian, Jiasheng; Song, Changjiang

    2015-01-01

    experimental and simulation studies, we showed the capability of our Monte Carlo scheme on representing polymerization kinetics in batch and semi-batch processes. Various kinetics information, such as instant monomer conversion, molecular weight

  1. Kinetic Theory and Simulation of Single-Channel Water Transport

    Science.gov (United States)

    Tajkhorshid, Emad; Zhu, Fangqiang; Schulten, Klaus

    Water translocation between various compartments of a system is a fundamental process in biology of all living cells and in a wide variety of technological problems. The process is of interest in different fields of physiology, physical chemistry, and physics, and many scientists have tried to describe the process through physical models. Owing to advances in computer simulation of molecular processes at an atomic level, water transport has been studied in a variety of molecular systems ranging from biological water channels to artificial nanotubes. While simulations have successfully described various kinetic aspects of water transport, offering a simple, unified model to describe trans-channel translocation of water turned out to be a nontrivial task.

  2. Osborne Reynolds pipe flow: Direct simulation from laminar through gradual transition to fully developed turbulence.

    Science.gov (United States)

    Wu, Xiaohua; Moin, Parviz; Adrian, Ronald J; Baltzer, Jon R

    2015-06-30

    The precise dynamics of breakdown in pipe transition is a century-old unresolved problem in fluid mechanics. We demonstrate that the abruptness and mysteriousness attributed to the Osborne Reynolds pipe transition can be partially resolved with a spatially developing direct simulation that carries weakly but finitely perturbed laminar inflow through gradual rather than abrupt transition arriving at the fully developed turbulent state. Our results with this approach show during transition the energy norms of such inlet perturbations grow exponentially rather than algebraically with axial distance. When inlet disturbance is located in the core region, helical vortex filaments evolve into large-scale reverse hairpin vortices. The interaction of these reverse hairpins among themselves or with the near-wall flow when they descend to the surface from the core produces small-scale hairpin packets, which leads to breakdown. When inlet disturbance is near the wall, certain quasi-spanwise structure is stretched into a Lambda vortex, and develops into a large-scale hairpin vortex. Small-scale hairpin packets emerge near the tip region of the large-scale hairpin vortex, and subsequently grow into a turbulent spot, which is itself a local concentration of small-scale hairpin vortices. This vortex dynamics is broadly analogous to that in the boundary layer bypass transition and in the secondary instability and breakdown stage of natural transition, suggesting the possibility of a partial unification. Under parabolic base flow the friction factor overshoots Moody's correlation. Plug base flow requires stronger inlet disturbance for transition. Accuracy of the results is demonstrated by comparing with analytical solutions before breakdown, and with fully developed turbulence measurements after the completion of transition.

  3. MAGNETIC NULL POINTS IN KINETIC SIMULATIONS OF SPACE PLASMAS

    International Nuclear Information System (INIS)

    Olshevsky, Vyacheslav; Innocenti, Maria Elena; Cazzola, Emanuele; Lapenta, Giovanni; Deca, Jan; Divin, Andrey; Peng, Ivy Bo; Markidis, Stefano

    2016-01-01

    We present a systematic attempt to study magnetic null points and the associated magnetic energy conversion in kinetic particle-in-cell simulations of various plasma configurations. We address three-dimensional simulations performed with the semi-implicit kinetic electromagnetic code iPic3D in different setups: variations of a Harris current sheet, dipolar and quadrupolar magnetospheres interacting with the solar wind, and a relaxing turbulent configuration with multiple null points. Spiral nulls are more likely created in space plasmas: in all our simulations except lunar magnetic anomaly (LMA) and quadrupolar mini-magnetosphere the number of spiral nulls prevails over the number of radial nulls by a factor of 3–9. We show that often magnetic nulls do not indicate the regions of intensive energy dissipation. Energy dissipation events caused by topological bifurcations at radial nulls are rather rare and short-lived. The so-called X-lines formed by the radial nulls in the Harris current sheet and LMA simulations are rather stable and do not exhibit any energy dissipation. Energy dissipation is more powerful in the vicinity of spiral nulls enclosed by magnetic flux ropes with strong currents at their axes (their cross sections resemble 2D magnetic islands). These null lines reminiscent of Z-pinches efficiently dissipate magnetic energy due to secondary instabilities such as the two-stream or kinking instability, accompanied by changes in magnetic topology. Current enhancements accompanied by spiral nulls may signal magnetic energy conversion sites in the observational data

  4. Computer simulations of disordering and amorphization kinetics in intermetallic compounds

    International Nuclear Information System (INIS)

    Spaczer, M.; Victoria, M.

    1995-01-01

    Molecular dynamics computer simulations on three intermetallic compounds, Cu 3 Au, Ni 3 Al and NiAl, have been performed to investigate the kinetics of the disordering and amorphization processes. These systems were chosen because reliable embedded atom potentials were developed for the constituent species and their alloys, and also because extended experimental results are available for them. Previous simulations of collision cascades with 5 keV Cu and Ni primary knock-out atom (PKA) showed a significant difference between the evolution of the short range order (SRO) and the crystalline order (CO) parameters in all of the intermetallics: a complete loss of the crystalline structure and only partial chemical disorder in the core of the cascade [T. Diaz de la Rubia et al., Phys. Rev. B 47 (1993) 11483; M. Spaczer et al., Phys. Rev. B 50 (1994) 13204]. The present paper deals with the simulation of the amorphization process in NiAl by 5 and 15 keV Ni PKAs. The kinetic energy of the atoms in the simulated systems was removed on different time scales to mimic strong or weak coupling between electrons and phonons. No evidence of amorphization was found at the end of the cascades created by the 5 keV recoils. However, the 15 keV PKA events showed that (i) in the no-coupling case the system evolved to a highly disordered state, (ii) an amorphous region with about 100 non-lattice atoms was found in the case of weak coupling, (iii) the locally melted and recrystallized region collapsed to a small dislocation loop when medium coupling was used and (iv) a highly ordered state resulted in the case of strong coupling. (orig.)

  5. Discrete kinetic models from funneled energy landscape simulations.

    Directory of Open Access Journals (Sweden)

    Nicholas P Schafer

    Full Text Available A general method for facilitating the interpretation of computer simulations of protein folding with minimally frustrated energy landscapes is detailed and applied to a designed ankyrin repeat protein (4ANK. In the method, groups of residues are assigned to foldons and these foldons are used to map the conformational space of the protein onto a set of discrete macrobasins. The free energies of the individual macrobasins are then calculated, informing practical kinetic analysis. Two simple assumptions about the universality of the rate for downhill transitions between macrobasins and the natural local connectivity between macrobasins lead to a scheme for predicting overall folding and unfolding rates, generating chevron plots under varying thermodynamic conditions, and inferring dominant kinetic folding pathways. To illustrate the approach, free energies of macrobasins were calculated from biased simulations of a non-additive structure-based model using two structurally motivated foldon definitions at the full and half ankyrin repeat resolutions. The calculated chevrons have features consistent with those measured in stopped flow chemical denaturation experiments. The dominant inferred folding pathway has an "inside-out", nucleation-propagation like character.

  6. Modeling of subtle kinetic processes in plasma simulation

    International Nuclear Information System (INIS)

    Sydora, R.D.; Decyk, V.K.; Dawson, J.M.

    1988-01-01

    A new diagnostic method for plasma simulation models is presented which enables one to probe the subtle dielectric properties of the plasma medium. The procedure involves the removal of the background plasma response in order to isolate the effects of small perturbing influences which are externally added. We have found the technique accurately describes fundamental kinetic plasma behavior such as the shielding of individual test charges and currents. Wave emission studies and drag of test particles has been carried out in explicit particle algorithms as well as large time step implicit and gyrokinetic models. Accurate plasma behavior is produced and it is possible to investigate in detail, processes which can be compared with plasma kinetic theory. The technique of subtraction is not only limited to particle simulation models but also can be used in MHD or fluid models where resolution is difficult due to the intensity of the background response relative to the phenomena one is interested in measuring, such as a weakly grouwing instability or nonlinear mode coupling effect. (author)

  7. Mixed finite element-based fully conservative methods for simulating wormhole propagation

    KAUST Repository

    Kou, Jisheng; Sun, Shuyu; Wu, Yuanqing

    2015-01-01

    Wormhole propagation during reactive dissolution of carbonates plays a very important role in the product enhancement of oil and gas reservoir. Because of high velocity and nonuniform porosity, the Darcy–Forchheimer model is applicable for this problem instead of conventional Darcy framework. We develop a mixed finite element scheme for numerical simulation of this problem, in which mixed finite element methods are used not only for the Darcy–Forchheimer flow equations but also for the solute transport equation by introducing an auxiliary flux variable to guarantee full mass conservation. In theoretical analysis aspects, based on the cut-off operator of solute concentration, we construct an analytical function to control and handle the change of porosity with time; we treat the auxiliary flux variable as a function of velocity and establish its properties; we employ the coupled analysis approach to deal with the fully coupling relation of multivariables. From this, the stability analysis and a priori error estimates for velocity, pressure, concentration and porosity are established in different norms. Numerical results are also given to verify theoretical analysis and effectiveness of the proposed scheme.

  8. Mixed finite element-based fully conservative methods for simulating wormhole propagation

    KAUST Repository

    Kou, Jisheng

    2015-10-11

    Wormhole propagation during reactive dissolution of carbonates plays a very important role in the product enhancement of oil and gas reservoir. Because of high velocity and nonuniform porosity, the Darcy–Forchheimer model is applicable for this problem instead of conventional Darcy framework. We develop a mixed finite element scheme for numerical simulation of this problem, in which mixed finite element methods are used not only for the Darcy–Forchheimer flow equations but also for the solute transport equation by introducing an auxiliary flux variable to guarantee full mass conservation. In theoretical analysis aspects, based on the cut-off operator of solute concentration, we construct an analytical function to control and handle the change of porosity with time; we treat the auxiliary flux variable as a function of velocity and establish its properties; we employ the coupled analysis approach to deal with the fully coupling relation of multivariables. From this, the stability analysis and a priori error estimates for velocity, pressure, concentration and porosity are established in different norms. Numerical results are also given to verify theoretical analysis and effectiveness of the proposed scheme.

  9. A fully automated system for ultrasonic power measurement and simulation accordingly to IEC 61161:2006

    International Nuclear Information System (INIS)

    Costa-Felix, Rodrigo P B; Alvarenga, Andre V; Hekkenberg, Rob

    2011-01-01

    The ultrasonic power measurement, worldwide accepted, standard is the IEC 61161, presently in its 2nd edition (2006), but under review. To fulfil its requirements, considering that a radiation force balance is to be used as ultrasonic power detector, a large amount of raw data (mass measurement) shall be collected as function of time to perform all necessary calculations and corrections. Uncertainty determination demands calculation effort of raw and processed data. Although it is possible to be undertaken in an old-fashion way, using spread sheets and manual data collection, automation software are often used in metrology to provide a virtually error free environment concerning data acquisition and repetitive calculations and corrections. Considering that, a fully automate ultrasonic power measurement system was developed and comprehensively tested. A 0,1 mg of precision balance model CP224S (Sartorius, Germany) was used as measuring device and a calibrated continuous wave ultrasound check source (Precision Acoustics, UK) was the device under test. A 150 ml container filled with degassed water and containing an absorbing target at the bottom was placed on the balance pan. Besides the feature of automation software, a routine of power measurement simulation was implemented. It was idealized as a teaching tool of how ultrasonic power emission behaviour is with a radiation force balance equipped with an absorbing target. Automation software was considered as an effective tool for speeding up ultrasonic power measurement, while allowing accurate calculation and attractive graphical partial and final results.

  10. Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization

    KAUST Repository

    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.

  11. Kinetic performance comparison of fully and superficially porous particles with a particle size of 5 µm: intrinsic evaluation and application to the impurity analysis of griseofulvin.

    Science.gov (United States)

    Kahsay, Getu; Broeckhoven, Ken; Adams, Erwin; Desmet, Gert; Cabooter, Deirdre

    2014-05-01

    After the great commercial success of sub-3 µm superficially porous particles, vendors are now also starting to commercialize 5 µm superficially porous particles, as an alternative to their fully porous counterparts which are routinely used in pharmaceutical analysis. In this study, the performance of 5 µm superficially porous particles was compared to that of fully porous 5 µm particles in terms of efficiency, separation performance and loadability on a conventional HPLC instrument. Van Deemter and kinetic plots were first used to evaluate the efficiency and performance of both particle types using alkylphenones as a test mixture. The van Deemter and kinetic plots showed that the superficially porous particles provide a superior kinetic performance compared to the fully porous particles over the entire relevant range of separation conditions, when both support types were evaluated at the same operating pressure. The same observations were made both for isocratic and gradient analysis. The superior performance was further demonstrated for the separation of a pharmaceutical compound (griseofulvin) and its impurities, where a gain in analysis time of around 2 could be obtained using the superficially porous particles. Finally, both particle types were evaluated in terms of loadability by plotting the resolution of the active pharmaceutical ingredient and its closest impurity as a function of the signal-to-noise ratio obtained for the smallest impurity. It was demonstrated that the superficially porous particles show better separation performance for griseofulvin and its impurities without significantly compromising sensitivity due to loadability issues in comparison with their fully porous counterparts. Moreover these columns can be used on conventional equipment without modifications to obtain a significant improvement in analysis time. Copyright © 2014 Elsevier B.V. All rights reserved.

  12. Hybrid framework for the simulation of stochastic chemical kinetics

    International Nuclear Information System (INIS)

    Duncan, Andrew; Erban, Radek; Zygalakis, Konstantinos

    2016-01-01

    Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie Stochastic Simulation Algorithm (SSA) [25]. While easy to implement and exact, the computational cost of using the Gillespie SSA to simulate such systems can become prohibitive as the frequency of reaction events increases. This has motivated numerous coarse-grained schemes, where the “fast” reactions are approximated either using Langevin dynamics or deterministically. While such approaches provide a good approximation when all reactants are abundant, the approximation breaks down when one or more species exist only in small concentrations and the fluctuations arising from the discrete nature of the reactions become significant. This is particularly problematic when using such methods to compute statistics of extinction times for chemical species, as well as simulating non-equilibrium systems such as cell-cycle models in which a single species can cycle between abundance and scarcity. In this paper, a hybrid jump-diffusion model for simulating well-mixed stochastic kinetics is derived. It acts as a bridge between the Gillespie SSA and the chemical Langevin equation. For low reactant reactions the underlying behaviour is purely discrete, while purely diffusive when the concentrations of all species are large, with the two different behaviours coexisting in the intermediate region. A bound on the weak error in the classical large volume scaling limit is obtained, and three different numerical discretisations of the jump-diffusion model are described. The benefits of such a formalism are illustrated using computational examples.

  13. 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.

  14. Hybrid framework for the simulation of stochastic chemical kinetics

    Science.gov (United States)

    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.

  15. Hybrid framework for the simulation of stochastic chemical kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Duncan, Andrew, E-mail: a.duncan@imperial.ac.uk [Department of Mathematics, Imperial College, South Kensington Campus, London, SW7 2AZ (United Kingdom); Erban, Radek, E-mail: erban@maths.ox.ac.uk [Mathematical Institute, University of Oxford, Radcliffe Observatory Quarter, Woodstock Road, Oxford, OX2 6GG (United Kingdom); Zygalakis, Konstantinos, E-mail: k.zygalakis@ed.ac.uk [School of Mathematics, University of Edinburgh, Peter Guthrie Tait Road, Edinburgh, EH9 3FD (United Kingdom)

    2016-12-01

    Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie Stochastic Simulation Algorithm (SSA) [25]. While easy to implement and exact, the computational cost of using the Gillespie SSA to simulate such systems can become prohibitive as the frequency of reaction events increases. This has motivated numerous coarse-grained schemes, where the “fast” reactions are approximated either using Langevin dynamics or deterministically. While such approaches provide a good approximation when all reactants are abundant, the approximation breaks down when one or more species exist only in small concentrations and the fluctuations arising from the discrete nature of the reactions become significant. This is particularly problematic when using such methods to compute statistics of extinction times for chemical species, as well as simulating non-equilibrium systems such as cell-cycle models in which a single species can cycle between abundance and scarcity. In this paper, a hybrid jump-diffusion model for simulating well-mixed stochastic kinetics is derived. It acts as a bridge between the Gillespie SSA and the chemical Langevin equation. For low reactant reactions the underlying behaviour is purely discrete, while purely diffusive when the concentrations of all species are large, with the two different behaviours coexisting in the intermediate region. A bound on the weak error in the classical large volume scaling limit is obtained, and three different numerical discretisations of the jump-diffusion model are described. The benefits of such a formalism are illustrated using computational examples.

  16. 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.

  17. Kinetic simulation of neutron production in a deuterium z-pinch

    International Nuclear Information System (INIS)

    Mostrom, C.; Stygar, William A.; Thoma, Carsten; Welch, Dale Robert; Clark, R.E.; Leeper, Ramon Joe; Rose, David V.

    2010-01-01

    We have found computationally that, at sufficiently high currents, half of the neutrons produced by a deuterium z pinch are thermonuclear in origin. Early experiments below 1-MA current found that essentially all of the neutrons produced by a deuterium pinch are not thermonuclear, but are initiated by an instability that creates beam-target neutrons. Many subsequent authors have supported this result while others have claimed that pinch neutrons are thermonuclear. To resolve this issue, we have conducted fully kinetic, collisional, and electromagnetic simulations of the complete time evolution of a deuterium pinch. We find that at 1-MA pinch currents, most of the neutrons are, indeed, beam-target in origin. At much higher current, half of the neutrons are thermonuclear and half are beam-target driven by instabilities that produce a power law fall off in the ion energy distribution function at large energy. The implications for fusion energy production with such pinches are discussed.

  18. Large Eddy Simulation of Turbulence Modification and Particle Dispersion in a Fully-Developed Pipe Flow

    Science.gov (United States)

    Rani, Sarma; Pratap Vanka, Surya

    1999-11-01

    A LES study of the modification of turbulence in a fully-developed turbulent pipe flow by dispersed heavy particles at Re_τ = 360 is presented. A 64 (radial) x 64 (azimuthal) x 128 (axial) grid has been used. An Eulerian-Lagrangian approach has been used for treating the continuous and the dispersed phases respectively. The particle equation of motion included only the drag force. Three different LES models are used in the continuous fluid simulation: (i) A “No-Model” LES (coarse-grid DNS) (ii) Smagorinsky’s model and (iii) Schumann’s model . The motivation behind employing the Schumann’s model is to study the impact of sub-grid-scale fluctuations on the particle motion and their (SGS fluctuations) modulation, in turn, by the particles. The effect of particles on fluid turbulence is investigated by tracking 100000 particles of different diameters. Our studies confirm the preferential concentration of particles in the near wall region. It is observed that the inclusion of two-way coupling reduces the preferential concentration of particles. In addition, it was found that two-way coupling attenuates the fluid turbulence. However, we expect the above trends to differ depending upon the particle diameter, volumetric and mass fractions. The effect of SGS fluctuations on the particle dispersion and turbulence modulation is also being investigated. Other relevant statistics for the continuous and the dispersed phases are collected for the cases of one-way and two-way coupling. These statistics are compared to study the modulation of turbulence by the particles.

  19. A kinetic model of trp-cage folding from multiple biased molecular dynamics simulations.

    Directory of Open Access Journals (Sweden)

    Fabrizio Marinelli

    2009-08-01

    Full Text Available Trp-cage is a designed 20-residue polypeptide that, in spite of its size, shares several features with larger globular proteins.Although the system has been intensively investigated experimentally and theoretically, its folding mechanism is not yet fully understood. Indeed, some experiments suggest a two-state behavior, while others point to the presence of intermediates. In this work we show that the results of a bias-exchange metadynamics simulation can be used for constructing a detailed thermodynamic and kinetic model of the system. The model, although constructed from a biased simulation, has a quality similar to those extracted from the analysis of long unbiased molecular dynamics trajectories. This is demonstrated by a careful benchmark of the approach on a smaller system, the solvated Ace-Ala3-Nme peptide. For theTrp-cage folding, the model predicts that the relaxation time of 3100 ns observed experimentally is due to the presence of a compact molten globule-like conformation. This state has an occupancy of only 3% at 300 K, but acts as a kinetic trap.Instead, non-compact structures relax to the folded state on the sub-microsecond timescale. The model also predicts the presence of a state at Calpha-RMSD of 4.4 A from the NMR structure in which the Trp strongly interacts with Pro12. This state can explain the abnormal temperature dependence of the Pro12-delta3 and Gly11-alpha3 chemical shifts. The structures of the two most stable misfolded intermediates are in agreement with NMR experiments on the unfolded protein. Our work shows that, using biased molecular dynamics trajectories, it is possible to construct a model describing in detail the Trp-cage folding kinetics and thermodynamics in agreement with experimental data.

  20. A gas kinetic scheme for hybrid simulation of partially rarefied flows

    Science.gov (United States)

    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.

  1. Report Viewgraphs for IC Project: Fully-coupled climate simulations with an eddy-permitting ocean component

    Energy Technology Data Exchange (ETDEWEB)

    Veneziani, Carmela [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-07-25

    Two sets of simulations were performed within this allocation: 1) a 12-year fully-coupled experiment in pre-industrial conditions, using the CICE4 version of the sea-ice model; 2) a set of multi-decadal ocean-ice-only experiments, forced with CORE-I atmospheric fields and using the CICE5 version of the sea-ice model.

  2. Hydrodenitrogenation mechanism of aromatic amines. Kinetic study and simulation

    International Nuclear Information System (INIS)

    D'Araujo, P.A.P.

    1994-06-01

    The decomposition of model molecules reacting alone or in competition was studied in a fixed bed reactor at 623 K and 7 MPa over a sulfided NiMo/Al 2 O 3 catalyst. The inhibiting effect of H 2 S and some nitrogen molecules, namely quinoline type compounds plays a major role in the transformation of anilines intermediates. On the other hand H 2 S acts as a cocatalyst and promote carbon-nitrogen bond cleavage, specially at low H 2 S partial pressure. When the H 2 S partial pressure is greater than the nitrogen compound partial pressure an inhibiting effect of H 2 S occurs and its promoting effect on carbon-nitrogen bond cleavage is cancelled. Hydrogen has a positive but moderate effect in hydrogenation steps. The mechanism of carbon-nitrogen bond scission depends on the structure of the nitrogen molecule namely on the hybridization of the carbon atom bearing the nitrogen atom. If the carbon a with respect to the nitrogen is monosubstituted the mechanism is essentially a nucleophilic substitution. When the degree of substitution increases the elimination mechanism becomes more important and the two mechanisms are in competition. With a sulfided catalyst, H 2 S from the gas phase doesn't change the importance of each mechanism, it just increases the rate of the reaction. In the presence of an oxide catalyst the contribution of the two mechanisms change. This result shows the importance of the sulphur species from the surface. Using isotopic exchange we could demonstrate that the sites able to dissociate H 2 S and H 2 are the same, and that the dissociation is of heterolytic nature. The kinetic modeling of hydrotreatment reactions using the CHEMKIN/SURFACE CHEMKIN package seems to be a convenient method in order to understand the kinetic and mechanistic phenomena in hydrodenitrogenation. The preliminary simulations in the case of 2.6 diethylaniline showed that only one type of site is not sufficient in order to account for the experimental results. Further simulations

  3. Evaluation and development the routing protocol of a fully functional simulation environment for VANETs

    Science.gov (United States)

    Ali, Azhar Tareq; Warip, Mohd Nazri Mohd; Yaakob, Naimah; Abduljabbar, Waleed Khalid; Atta, Abdu Mohammed Ali

    2017-11-01

    Vehicular Ad-hoc Networks (VANETs) is an area of wireless technologies that is attracting a great deal of interest. There are still several areas of VANETS, such as security and routing protocols, medium access control, that lack large amounts of research. There is also a lack of freely available simulators that can quickly and accurately simulate VANETs. The main goal of this paper is to develop a freely available VANETS simulator and to evaluate popular mobile ad-hoc network routing protocols in several VANETS scenarios. The VANETS simulator consisted of a network simulator, traffic (mobility simulator) and used a client-server application to keep the two simulators in sync. The VANETS simulator also models buildings to create a more realistic wireless network environment. Ad-Hoc Distance Vector routing (AODV), Dynamic Source Routing (DSR) and Dynamic MANET On-demand (DYMO) were initially simulated in a city, country, and highway environment to provide an overall evaluation.

  4. Report Viewgraphs for IC project: Fully-coupled climate simulations with an eddy-permitting ocean component

    Energy Technology Data Exchange (ETDEWEB)

    Veneziani, Carmela [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-02-06

    Two sets of simulations were performed within this allocation: 1) a 12-year fully-coupled experiment in preindustrial conditions, using the CICE4 version of the sea-ice model; 2) a set of multi-decadal ocean-ice-only experiments, forced with CORE-I atmospheric fields and using the CICE5 version of the sea-ice model. Results from simulation 1) are presented in Figures 1-3, and specific results from a simulation in 2) with tracer releases are presented in Figure 4.

  5. Monte Carlo kinetics simulations of ice-mantle formation on interstellar grains

    Science.gov (United States)

    Garrod, Robin

    2015-08-01

    The majority of interstellar dust-grain chemical kinetics models use rate equations, or alternative population-based simulation methods, to trace the time-dependent formation of grain-surface molecules and ice mantles. Such methods are efficient, but are incapable of considering explicitly the morphologies of the dust grains, the structure of the ices formed thereon, or the influence of local surface composition on the chemistry.A new Monte Carlo chemical kinetics model, MIMICK, is presented here, whose prototype results were published recently (Garrod 2013, ApJ, 778, 158). The model calculates the strengths and positions of the potential mimima on the surface, on the fly, according to the individual pair-wise (van der Waals) bonds between surface species, allowing the structure of the ice to build up naturally as surface diffusion and chemistry occur. The prototype model considered contributions to a surface particle's potential only from contiguous (or "bonded") neighbors; the full model considers contributions from surface constituents from short to long range. Simulations are conducted on a fully 3-D user-generated dust-grain with amorphous surface characteristics. The chemical network has also been extended from the simple water system previously published, and now includes 33 chemical species and 55 reactions. This allows the major interstellar ice components to be simulated, such as water, methane, ammonia and methanol, as well as a small selection of more complex molecules, including methyl formate (HCOOCH3).The new model results indicate that the porosity of interstellar ices are dependent on multiple variables, including gas density, the dust temperature, and the relative accretion rates of key gas-phase species. The results presented also have implications for the formation of complex organic molecules on dust-grain surfaces at very low temperatures.

  6. Atomistic simulations of surfactant adsorption kinetics at interfaces

    Science.gov (United States)

    Iskrenova, Eugeniya; Patnaik, Soumya

    2014-03-01

    Heat transfer control and enhancement is an important and challenging problem in a variety of industrial and technological applications including aircraft thermal management. The role of additives in nucleate boiling and phase change in general has long been recognized and studied experimentally and modeled theoretically but in-depth description and atomistic understanding of the multiscale processes involved are still needed for better prediction and control of the heat transfer efficiency. Surfactant additives have been experimentally observed to either enhance or inhibit the boiling heat transfer depending on the surfactant concentration and chemistry and, on a molecular level, their addition leads to dynamic surface tension and changes in interfacial and transfer properties, thus contributing to the complexity of the problem. We present our atomistic modeling study of the interfacial adsorption kinetics of aqueous surfactant (sodium dodecyl sulfate) systems at a range of concentrations at room and boiling temperatures. Classical molecular dynamics and Umbrella Sampling simulations were used to study the surfactant transport properties and estimate the adsorption and desorption rates at liquid-vacuum and liquid-solid interfaces. The authors gratefully acknowledge funding from AFOSR Thermal Science Program and the Air Force Research Laboratory DoD Supercomputing Resource Center for computing time and resources.

  7. Charge Transport and Phase Behavior of Imidazolium-Based Ionic Liquid Crystals from Fully Atomistic Simulations.

    Science.gov (United States)

    Quevillon, Michael J; Whitmer, Jonathan K

    2018-01-02

    Ionic liquid crystals occupy an intriguing middle ground between room-temperature ionic liquids and mesostructured liquid crystals. Here, we examine a non-polarizable, fully atomistic model of the 1-alkyl-3-methylimidazolium nitrate family using molecular dynamics in the constant pressure-constant temperature ensemble. These materials exhibit a distinct "smectic" liquid phase, characterized by layers formed by the molecules, which separate the ionic and aliphatic moieties. In particular, we discuss the implications this layering may have for electrolyte applications.

  8. Numerical simulation of water exit of an initially fully submerged buoyant spheroid in an axisymmetric flow

    Energy Technology Data Exchange (ETDEWEB)

    Ni, B Y; Wu, G X, E-mail: g.wu@ucl.ac.uk [College of Shipbuilding Engineering, Harbin Engineering University, Harbin 150001 (China)

    2017-08-15

    The free water exit of an initially fully submerged buoyant spheroid in an axisymmetric flow, which is driven by the difference between the vertical fluid force and gravity, is investigated. The fluid is assumed to be incompressible and inviscid, and the flow to be irrotational. The velocity potential theory is adopted together with fully nonlinear boundary conditions on the free surface. The surface tension is neglected and the pressure is taken as constant on the free surface. The acceleration of the body at each time step is obtained as part of the solution. Its nonlinear mutual dependence on the fluid force is decoupled through the auxiliary function method. The free-surface breakup by body penetration and water detachment from the body are treated through numerical conditions. The slender body theory based on the zero potential assumption on the undisturbed flat free surface is adopted, through which a condition for full water exit of a spheroid is obtained. Comparison is made between the results from the slender body theory and from the fully nonlinear theory through the boundary-element method, and good agreement is found when the spheroid is slender. Extensive case studies are undertaken to investigate the effects of body density, dimensions and the initial submergence. (paper)

  9. Fully implicit Particle-in-cell algorithms for multiscale plasma simulation

    Energy Technology Data Exchange (ETDEWEB)

    Chacon, Luis [Los Alamos National Laboratory

    2015-07-16

    The outline of the paper is as follows: Particle-in-cell (PIC) methods for fully ionized collisionless plasmas, explicit vs. implicit PIC, 1D ES implicit PIC (charge and energy conservation, moment-based acceleration), and generalization to Multi-D EM PIC: Vlasov-Darwin model (review and motivation for Darwin model, conservation properties (energy, charge, and canonical momenta), and numerical benchmarks). The author demonstrates a fully implicit, fully nonlinear, multidimensional PIC formulation that features exact local charge conservation (via a novel particle mover strategy), exact global energy conservation (no particle self-heating or self-cooling), adaptive particle orbit integrator to control errors in momentum conservation, and canonical momenta (EM-PIC only, reduced dimensionality). The approach is free of numerical instabilities: ωpeΔt >> 1, and Δx >> λD. It requires many fewer dofs (vs. explicit PIC) for comparable accuracy in challenging problems. Significant CPU gains (vs explicit PIC) have been demonstrated. The method has much potential for efficiency gains vs. explicit in long-time-scale applications. Moment-based acceleration is effective in minimizing NFE, leading to an optimal algorithm.

  10. Spectral-element simulation of two-dimensional elastic wave propagation in fully heterogeneous media on a GPU cluster

    Science.gov (United States)

    Rudianto, Indra; Sudarmaji

    2018-04-01

    We present an implementation of the spectral-element method for simulation of two-dimensional elastic wave propagation in fully heterogeneous media. We have incorporated most of realistic geological features in the model, including surface topography, curved layer interfaces, and 2-D wave-speed heterogeneity. To accommodate such complexity, we use an unstructured quadrilateral meshing technique. Simulation was performed on a GPU cluster, which consists of 24 core processors Intel Xeon CPU and 4 NVIDIA Quadro graphics cards using CUDA and MPI implementation. We speed up the computation by a factor of about 5 compared to MPI only, and by a factor of about 40 compared to Serial implementation.

  11. Development and Verification of a Fully Coupled Simulator for Offshore Wind Turbines: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Jonkman, J. M.; Buhl, M. L. Jr.

    2007-01-01

    This report outlines the development of an analysis tool capable of analyzing a variety of wind turbine, support platform, and mooring system configurations.The simulation capability was tested by model-to-model comparisons to ensure its correctness.

  12. Improved Kinetic Models for High-Speed Combustion Simulation

    National Research Council Canada - National Science Library

    Montgomery, C. J; Tang, Q; Sarofim, A. F; Bockelie, M. J; Gritton, J. K; Bozzelli, J. W; Gouldin, F. C; Fisher, E. M; Chakravarthy, S

    2008-01-01

    Report developed under an STTR contract. The overall goal of this STTR project has been to improve the realism of chemical kinetics in computational fluid dynamics modeling of hydrocarbon-fueled scramjet combustors...

  13. Accelerated Simulation of Kinetic Transport Using Variational Principles and Sparsity

    Energy Technology Data Exchange (ETDEWEB)

    Caflisch, Russel [Univ. of California, Los Angeles, CA (United States)

    2017-06-30

    This project is centered on the development and application of techniques of sparsity and compressed sensing for variational principles, PDEs and physics problems, in particular for kinetic transport. This included derivation of sparse modes for elliptic and parabolic problems coming from variational principles. The research results of this project are on methods for sparsity in differential equations and their applications and on application of sparsity ideas to kinetic transport of plasmas.

  14. The development of fully dynamic rotating machine models for nuclear training simulators

    International Nuclear Information System (INIS)

    Birsa, J.J.

    1990-01-01

    Prior to beginning the development of an enhanced set of electrical plant models for several nuclear training simulators, an extensive literature search was conducted to evaluate and select rotating machine models for use on these simulators. These models include the main generator, diesel generators, in-plant electric power distribution and off-side power. Form the results of this search, various models were investigated and several were selected for further evaluation. Several computer studies were performed on the selected models in order to determine their suitability for use in a training simulator environment. One surprising result of this study was that a number of established, classical models could not be made to reproduce actual plant steady-state data over the range necessary for a training simulator. This evaluation process and its results are presented in this paper. Various historical, as well as contemporary, electrical models of rotating machines are discussed. Specific criteria for selection of rotating machine models for training simulator use are presented

  15. The H2A-H2B dimeric kinetic intermediate is stabilized by widespread hydrophobic burial with few fully native interactions.

    Science.gov (United States)

    Guyett, Paul J; Gloss, Lisa M

    2012-01-20

    The H2A-H2B histone heterodimer folds via monomeric and dimeric kinetic intermediates. Within ∼5 ms, the H2A and H2B polypeptides associate in a nearly diffusion limited reaction to form a dimeric ensemble, denoted I₂ and I₂*, the latter being a subpopulation characterized by a higher content of nonnative structure (NNS). The I₂ ensemble folds to the native heterodimer, N₂, through an observable, first-order kinetic phase. To determine the regions of structure in the I₂ ensemble, we characterized 26 Ala mutants of buried hydrophobic residues, spanning the three helices of the canonical histone folds of H2A and H2B and the H2B C-terminal helix. All but one targeted residue contributed significantly to the stability of I₂, the transition state and N₂; however, only residues in the hydrophobic core of the dimer interface perturbed the I₂* population. Destabilization of I₂* correlated with slower folding rates, implying that NNS is not a kinetic trap but rather accelerates folding. The pattern of Φ values indicated that residues forming intramolecular interactions in the peripheral helices contributed similar stability to I₂ and N₂, but residues involved in intermolecular interactions in the hydrophobic core are only partially folded in I₂. These findings suggest a dimerize-then-rearrange model. Residues throughout the histone fold contribute to the stability of I₂, but after the rapid dimerization reaction, the hydrophobic core of the dimer interface has few fully native interactions. In the transition state leading to N₂, more native-like interactions are developed and nonnative interactions are rearranged. Copyright © 2011 Elsevier Ltd. All rights reserved.

  16. A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition

    International Nuclear Information System (INIS)

    Zheng Zheming; Stephens, Ryan M.; Braatz, Richard D.; Alkire, Richard C.; Petzold, Linda R.

    2008-01-01

    A hybrid multiscale kinetic Monte Carlo (HMKMC) method for speeding up the simulation of copper electrodeposition is presented. The fast diffusion events are simulated deterministically with a heterogeneous diffusion model which considers site-blocking effects of additives. Chemical reactions are simulated by an accelerated (tau-leaping) method for discrete stochastic simulation which adaptively selects exact discrete stochastic simulation for the appropriate reaction whenever that is necessary. The HMKMC method is seen to be accurate and highly efficient

  17. An Integrated Modeling Suite for Simulating the Core Induction and Kinetic Effects in Mercury's Magnetosphere

    Science.gov (United States)

    Jia, X.; Slavin, J.; Chen, Y.; Poh, G.; Toth, G.; Gombosi, T.

    2018-05-01

    We present results from state-of-the-art global models of Mercury's space environment capable of self-consistently simulating the induction effect at the core and resolving kinetic physics important for magnetic reconnection.

  18. A multi-species exchange model for fully fluctuating polymer field theory simulations.

    Science.gov (United States)

    Düchs, Dominik; Delaney, Kris T; Fredrickson, Glenn H

    2014-11-07

    Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing composition fluctuations. The models commonly used can be grouped into two categories, namely, species models and exchange models. Species models involve integrations of functionals that explicitly depend on fields originating both from species density operators and their conjugate chemical potential fields. In contrast, exchange models retain only linear combinations of the chemical potential fields. In the two-component case, development of exchange models has been instrumental in enabling stable complex Langevin (CL) simulations of the full complex-valued theory. No comparable stable CL approach has yet been established for field theories of the species type. Here, we introduce an extension of the exchange model to an arbitrary number of components, namely, the multi-species exchange (MSE) model, which greatly expands the classes of soft material systems that can be accessed by the complex Langevin simulation technique. We demonstrate the stability and accuracy of the MSE-CL sampling approach using numerical simulations of triblock and tetrablock terpolymer melts, and tetrablock quaterpolymer melts. This method should enable studies of a wide range of fluctuation phenomena in multiblock/multi-species polymer blends and composites.

  19. Quasi-dynamic versus fully dynamic simulations of earthquakes and aseismic slip with and without enhanced coseismic weakening

    Science.gov (United States)

    Thomas, Marion Y.; Lapusta, Nadia; Noda, Hiroyuki; Avouac, Jean-Philippe

    2014-03-01

    Physics-based numerical simulations of earthquakes and slow slip, coupled with field observations and laboratory experiments, can, in principle, be used to determine fault properties and potential fault behaviors. Because of the computational cost of simulating inertial wave-mediated effects, their representation is often simplified. The quasi-dynamic (QD) approach approximately accounts for inertial effects through a radiation damping term. We compare QD and fully dynamic (FD) simulations by exploring the long-term behavior of rate-and-state fault models with and without additional weakening during seismic slip. The models incorporate a velocity-strengthening (VS) patch in a velocity-weakening (VW) zone, to consider rupture interaction with a slip-inhibiting heterogeneity. Without additional weakening, the QD and FD approaches generate qualitatively similar slip patterns with quantitative differences, such as slower slip velocities and rupture speeds during earthquakes and more propensity for rupture arrest at the VS patch in the QD cases. Simulations with additional coseismic weakening produce qualitatively different patterns of earthquakes, with near-periodic pulse-like events in the FD simulations and much larger crack-like events accompanied by smaller events in the QD simulations. This is because the FD simulations with additional weakening allow earthquake rupture to propagate at a much lower level of prestress than the QD simulations. The resulting much larger ruptures in the QD simulations are more likely to propagate through the VS patch, unlike for the cases with no additional weakening. Overall, the QD approach should be used with caution, as the QD simulation results could drastically differ from the true response of the physical model considered.

  20. Isothermal crystallization kinetics in simulated high-level nuclear waste glass

    International Nuclear Information System (INIS)

    Vienna, J.D.; Hrma, P.; Smith, D.E.

    1997-01-01

    Crystallization kinetics of a simulated high-level waste (HLW) glass were measured and modelled. Kinetics of acmite growth in the standard HW39-4 glass were measured using the isothermal method. A time-temperature-transformation (TTT) diagram was generated from these data. Classical glass-crystal transformation kinetic models were empirically applied to the crystallization data. These models adequately describe the kinetics of crystallization in complex HLW glasses (i.e., RSquared = 0.908). An approach to measurement, fitting, and use of TTT diagrams for prediction of crystallinity in a HLW glass canister is proposed

  1. Fully-Coupled Thermo-Electrical Modeling and Simulation of Transition Metal Oxide Memristors

    Energy Technology Data Exchange (ETDEWEB)

    Mamaluy, Denis [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Gao, Xujiao [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Tierney, Brian David [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Marinella, Matthew [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mickel, Patrick [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Tierney, Brian D. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2016-11-01

    Transition metal oxide (TMO) memristors have recently attracted special attention from the semiconductor industry and academia. Memristors are one of the strongest candidates to replace flash memory, and possibly DRAM and SRAM in the near future. Moreover, memristors have a high potential to enable beyond-CMOS technology advances in novel architectures for high performance computing (HPC). The utility of memristors has been demonstrated in reprogrammable logic (cross-bar switches), brain-inspired computing and in non-CMOS complementary logic. Indeed, the potential use of memristors as logic devices is especially important considering the inevitable end of CMOS technology scaling that is anticipated by 2025. In order to aid the on-going Sandia memristor fabrication effort with a memristor design tool and establish a clear physical picture of resistance switching in TMO memristors, we have created and validated with experimental data a simulation tool we name the Memristor Charge Transport (MCT) Simulator.

  2. The ISS as a platform for a fully simulated mars voyage

    Science.gov (United States)

    Narici, Livio; Reitz, Guenther

    2016-07-01

    The ISS can mimic the impact of microgravity, radiation, living and psychological conditions that astronauts will face during a deep space cruise, for example to Mars. This suggests the ISS as the most valuable "analogue" for deep space exploration. NASA has indeed suggested a 'full-up deep space simulation on last available ISS Mission: 6/7 crew for one year duration; full simulation of time delays & autonomous operations'. This idea should be pushed further. It is indeed conceivable to use the ISS as the final "analogue", performing a real 'dry-run' of a deep space mission (such as a mission to Mars), as close as reasonably possible to what will be the real voyage. This Mars ISS dry run (ISS4Mars) would last 500-800 days, mimicking most of the challenges which will be undertaken such as length, isolation, food provision, decision making, time delays, health monitoring diagnostic and therapeutic actions and more: not a collection of "single experiments", but a complete exploration simulation were all the pieces will come together for the first in space simulated Mars voyage. Most of these challenges are the same that those that will be encountered during a Moon voyage, with the most evident exceptions being the duration and the communication delay. At the time of the Mars ISS dry run all the science and technological challenges will have to be mostly solved by dedicated works. These solutions will be synergistically deployed in the dry run which will simulate all the different aspects of the voyage, the trip to Mars, the permanence on the planet and the return to Earth. During the dry run i) There will be no arrivals/departure of spacecrafts; 2) Proper communications delay with ground will be simulated; 3) Decision processes will migrate from Ground to ISS; 4) Permanence on Mars will be simulated. Mars ISS dry run will use just a portion of the ISS which will be totally isolated from the rest of the ISS, leaving to the other ISS portions the task to provide the

  3. Test particle method for incorporation of the kinetic effects into the envelope simulations of Raman backscattering

    International Nuclear Information System (INIS)

    Hur, Min Sup; Suk, Hyyong

    2007-01-01

    A new test particle method is presented for self-consistent incorporation of the kinetic effects into the fluid three-wave model. One of the most important kinetic effects is the electron trapping and it has been found that the trapping affects significantly the behavior of Raman backscatter and Raman backward laser amplification. The conventional fluid three-wave model cannot reproduce the kinetic simulations in the trapping regime. The test particle scheme utilizes the same equations for the laser evolution as in the three-wave model. However, the plasma wave is treated by the envelope-kinetic equation, which consists of envelope evolution and the kinetic term. The core of the new scheme is employing test particles to compute the kinetic term self-consistently. The benchmarking results against the averaged particle-in-cell (aPIC) code show excellent agreements, and the computation speed gain over the aPIC is from 2 to 20 depending on parameters

  4. Simulation; an everyday tool for research in chemical kinetics

    International Nuclear Information System (INIS)

    Nakhle, M.; Roux, P.; Thomas de Montpreville, C.

    1985-08-01

    In order to make apparent the facilities offered by the NEPTUNIX package in solving some complex problems in chemical kinetics, the paper deals with its application to a particular example taken from material science: assistance to the validation of mechanisms governing colloids growth in a fluorite crystal when it is irradiated by an electron beam

  5. Direct comparison of quantum and simulated annealing on a fully connected Ising ferromagnet

    Science.gov (United States)

    Wauters, Matteo M.; Fazio, Rosario; Nishimori, Hidetoshi; Santoro, Giuseppe E.

    2017-08-01

    We compare the performance of quantum annealing (QA, through Schrödinger dynamics) and simulated annealing (SA, through a classical master equation) on the p -spin infinite range ferromagnetic Ising model, by slowly driving the system across its equilibrium, quantum or classical, phase transition. When the phase transition is second order (p =2 , the familiar two-spin Ising interaction) SA shows a remarkable exponential speed-up over QA. For a first-order phase transition (p ≥3 , i.e., with multispin Ising interactions), in contrast, the classical annealing dynamics appears to remain stuck in the disordered phase, while we have clear evidence that QA shows a residual energy which decreases towards zero when the total annealing time τ increases, albeit in a rather slow (logarithmic) fashion. This is one of the rare examples where a limited quantum speedup, a speedup by QA over SA, has been shown to exist by direct solutions of the Schrödinger and master equations in combination with a nonequilibrium Landau-Zener analysis. We also analyze the imaginary-time QA dynamics of the model, finding a 1 /τ2 behavior for all finite values of p , as predicted by the adiabatic theorem of quantum mechanics. The Grover-search limit p (odd )=∞ is also discussed.

  6. Kinetic Monte Carlo simulation of intermixing during semiconductor heteroepitaxy

    Science.gov (United States)

    Rouhani, M. Djafari; Kassem, H.; Dalla Torre, J.; Landa, G.; Estève, D.

    2002-03-01

    We have used the kinetic Monte Carlo technique to investigate the intermixing mechanisms during the heteroepitaxial growth of semiconductors. We have shown that the temperature increases the intermixing between the substrate and deposited film, while an increasing growth rate inhibits this intermixing. We have also observed that intermixing is reduced when the energetics becomes unfavorable, i.e. with high lattice mismatches or hard-deposited materials.

  7. Anaerobic digestion of buffalo dung: simulation of process kinetics

    International Nuclear Information System (INIS)

    Sahito, A.R.

    2015-01-01

    Assessment of kinetic of AD (Anaerobic Digestion) is a beneficial practice to forecast the performance of the process. It is helpful in the design of AD vessels, substrate feeding and digestate exit systems. The aim of this work was to assess the kinetics of anaerobically digested buffalo dung at different quantities of water added. It comprises the assessment of the specific methane production on the basis of VS (Volatile Solids) added in each reactor by using three first order models, i.e. the modified Gompertz model, the Cone model and the Exponential Curve Factor model. The analysis was tested by using the three statistical parameters, i.e. the coefficient of multiple determinations, the standard deviation of residuals and the Akaike's Information Criteria. The result reveals that the Exponential Curve Factor model was the best model that described the experimental data well. Moreover, there was not a direct or indirect relation between the kinetic coefficients of the AD process with the varying total or volatile solid content. (author)

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

    Science.gov (United States)

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

    2017-10-01

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

  9. FULLY GENERAL RELATIVISTIC SIMULATIONS OF CORE-COLLAPSE SUPERNOVAE WITH AN APPROXIMATE NEUTRINO TRANSPORT

    Energy Technology Data Exchange (ETDEWEB)

    Kuroda, Takami; Kotake, Kei [Division of Theoretical Astronomy, National Astronomical Observatory of Japan, 2-21-1, Osawa, Mitaka, Tokyo 181-8588 (Japan); Takiwaki, Tomoya [Center for Computational Astrophysics, National Astronomical Observatory of Japan, 2-21-1, Osawa, Mitaka, Tokyo 181-8588 (Japan)

    2012-08-10

    We present results from the first generation of multi-dimensional hydrodynamic core-collapse simulations in full general relativity (GR) that include an approximate treatment of neutrino transport. Using an M1 closure scheme with an analytic variable Eddington factor, we solve the energy-independent set of radiation energy and momentum based on the Thorne's momentum formalism. Our newly developed code is designed to evolve the Einstein field equation together with the GR radiation hydrodynamic equations. We follow the dynamics starting from the onset of gravitational core collapse of a 15 M{sub Sun} star, through bounce, up to about 100 ms postbounce in this study. By computing four models that differ according to 1D to 3D and by switching from special relativistic (SR) to GR hydrodynamics, we study how the spacial multi-dimensionality and GR would affect the dynamics in the early postbounce phase. Our 3D results support the anticipation in previous 1D results that the neutrino luminosity and average neutrino energy of any neutrino flavor in the postbounce phase increase when switching from SR to GR hydrodynamics. This is because the deeper gravitational well of GR produces more compact core structures, and thus hotter neutrino spheres at smaller radii. By analyzing the residency timescale to the neutrino-heating timescale in the gain region, we show that the criterion to initiate neutrino-driven explosions can be most easily satisfied in 3D models, irrespective of SR or GR hydrodynamics. Our results suggest that the combination of GR and 3D hydrodynamics provides the most favorable condition to drive a robust neutrino-driven explosion.

  10. Orientationally ordered phase produced by fully antinematic interactions: A simulation study

    Science.gov (United States)

    Romano, Silvano; de Matteis, Giovanni

    2011-07-01

    We consider here a classical model, consisting of D2h symmetric particles, whose centers of mass are associated with a three-dimensional simple-cubic lattice; the pair potential is isotropic in orientation space, and restricted to nearest neighbors. Two orthonormal triads define orientations of a pair of interacting particles; the simplest potential models proposed in the literature can be written as a linear combination involving the squares of the scalar products between corresponding unit vectors only, thus depending on three parameters, and making the interaction model rather versatile. A coupling constant with negative sign tends to keep the two interacting unit vectors parallel to each other, whereas a positive sign tends to keep them mutually orthogonal (antinematic coupling). We address here a special, extreme case of the above family, involving only antinematic couplings: more precisely, three antinematic terms whose coefficients are set to a common positive value (hence the name PPP model). The model under investigation produces a doubly degenerate pair ground state; the nearest-neighbor range of the interaction and the bipartite character of the lattice can propagate the pair ground state and increase the overall degeneracy, but without producing frustration. The model was investigated by a simplified molecular field treatment as well as by Monte Carlo simulation, whose results suggested a second-order transition to a low-temperature biaxially ordered phase; ground-state configurations producing orientational order have been selected by thermal fluctuations. The molecular field treatment also predicted a continuous transition, and was found to overestimate the transition temperature by a factor 2.

  11. Numerical Simulations of Kinetic Alfvén Waves to Study Spectral ...

    Indian Academy of Sciences (India)

    Numerical Simulations of Kinetic Alfvén Waves to Study Spectral. Index in Solar Wind Turbulence and Particle Heating. R. P. Sharma. ∗. & H. D. Singh. Center for Energy Studies, Indian Institute of Technology, Delhi 110 016, India. ∗ e-mail: rpsharma@ces.iitd.ernet.in. Abstract. We present numerical simulations of the ...

  12. Theory and simulation of discrete kinetic beta induced Alfven eigenmode in tokamak plasmas

    International Nuclear Information System (INIS)

    Wang, X; Zonca, F; Chen, L

    2010-01-01

    It is shown, both analytically and by numerical simulations, that, in the presence of thermal ion kinetic effects, the beta induced Alfven eigenmode (BAE)-shear Alfven wave continuous spectrum can be discretized into radially trapped eigenstates known as kinetic BAE (KBAE). While thermal ion compressibility gives rise to finite BAE accumulation point frequency, the discretization occurs via the finite Larmor radius and finite orbit width effects. Simulations and analytical theories agree both qualitatively and quantitatively. Simulations also demonstrate that KBAE can be readily excited by the finite radial gradients of energetic particles.

  13. Modeling of pollutant formation in fully premixing surface burners using a verified practice-oriented experimental reaction-kinetic calculation method. Final report

    International Nuclear Information System (INIS)

    Ruy, C.; Kremer, H.

    1996-01-01

    The intent of the present study was to simulate quantitatively pollutant formation in premixing surface burners and to describe qualitatively the share of the premixing flame in pollut emissions from atmospheric burners. For this purpose reaction-kinetic programmes for one-dimensional premixing flames were extended by a terms describing heat discharge through gas radiation. Furthermore, the calculation range for the flame was extended far into the secondary reaction zone. Temperature, CO, and NO x profiles were measured in the secondary reaction zone of premixing burners at standard pressure. The air-fuel ratio was calculated within the practically relevant range between 0.5 and 1.5, as was load behaviour. (DG) [de

  14. Toward fully self-consistent simulation of the interaction of E-Clouds and beams with WARP-POSINST

    International Nuclear Information System (INIS)

    Furman, M.A.; Furman, M.A.; Celata, C.M.; Sonnad, K.; Venturini, M.; Cohen, R.H.; Friedman, A.; Grote, D.P.; Vay, J.-L.

    2007-01-01

    To predict the evolution of electron clouds and their effect on the beam, the high energy physics community has relied so far on the complementary use of 'buildup' and 'single/multi-bunch instability' reduced descriptions. The former describes the evolution of electron clouds at a given location in the ring, or 'station', under the influence of prescribed beams and external fields [1], while the latter (sometimes also referred as the 'quasi-static' approximation [2]) follows the interaction between the beams and the electron clouds around the accelerator with prescribed initial distributions of electrons, assumed to be concentrated at a number of discrete 'stations' around the ring. Examples of single bunch instability codes include HEADTAIL [3], QuickPIC [4, 5], and PEHTS [6]. By contrast, a fully self-consistent approach, in which both the electron cloud and beam distributions evolve simultaneously under their mutual influence without any restriction on their relative motion, is required for modeling the interaction of high-intensity beams with electron clouds for heavy-ion beam-driven fusion and warm-dense matter science. This community has relied on the use of Particle-In-Cell (PIC) methods through the development and use of the WARP-POSINST code suite [1, 7, 8]. The development of novel numerical techniques (including adaptive mesh refinement, and a new 'drift-Lorentz' particle mover for tracking charged particles in magnetic fields using large time steps) has enabled the first application of WARP-POSINST to the fully self-consistent modeling of beams and electron clouds in high energy accelerators [9], albeit for only a few betatron oscillations. It was recently observed [10] that there exists a preferred frame of reference which minimizes the number of computer operations needed to simulate the interaction of relativistic objects. This opens the possibility of reducing the cost of fully self-consistent simulations for the interaction of ultrarelativistic

  15. Coupling Chemical Kinetics and Flashes in Reactive, Thermal and Compositional Reservoir Simulation

    DEFF Research Database (Denmark)

    Kristensen, Morten Rode; Gerritsen, Margot G.; Thomsen, Per Grove

    2007-01-01

    of convergence and error test failures by more than 50% compared to direct integration without the new algorithm. To facilitate the algorithmic development we construct a virtual kinetic cell model. We use implicit one-step ESDIRK (Explicit Singly Diagonal Implicit Runge-Kutta) methods for integration...... of the kinetics. The kinetic cell model serves both as a tool for the development and testing of tailored solvers as well as a testbed for studying the interactions between chemical kinetics and phase behavior. A comparison between a Kvalue correlation based approach and a more rigorous equation of state based......Phase changes are known to cause convergence problems for integration of stiff kinetics in thermal and compositional reservoir simulations. We propose an algorithm for detection and location of phase changes based on discrete event system theory. The algorithm provides a robust way for handling...

  16. Scramjet Combustor Simulations Using Reduced Chemical Kinetics for Practical Fuels

    Science.gov (United States)

    2003-12-01

    JP-8 kinetics and soot models into the UNICORN CFD code (Montgomery et al., 2003a) NSF Phase I and II SBIRs for development of a computer-assisted...the consequent large relative ratio of communication to computation, which increases as the number of processors increases. Table 6. CPU Times for 2-D...divided by diameter QSS quasi-steady state REI Reaction Engineering International UNICORN UNsteady Ignition and COmbustion with ReactioNs VULCAN Viscous Upwind aLgorithm for Complex flow ANalysis

  17. Comparison between kinetic and fluid simulations of slab ion temperature gradient driven turbulence

    Energy Technology Data Exchange (ETDEWEB)

    Sugama, H.; Watanabe, T.-H. [National Inst. for Fusion Science, Toki, Gifu (Japan); Horton, W. [University of Texas at Austin, Institute for Fusion Studies, Austin, Texas (United States)

    2002-10-01

    A detailed comparison between kinetic and fluid simulations of collisionless slab ion temperature gradient (ITG) driven turbulence is made. The nondissipative closure model (NCM) for linearly unstable modes, which is presented by Sugama, Watanabe, and Horton [Phys. Plasmas 8, 2617 (2001)], and the dissipative closure model by Hammett and Perkins (HP) [Phys. Rev. Lett. 64, 3019 (1990)] are used in separate fluid simulations. The validity of these closure models for quantitative prediction of the turbulent thermal transport is examined by comparing nonlinear results of the fluid simulations with those of the collisionless kinetic simulation of high accuracy. Simulation results show that, in the saturated turbulent state, the turbulent thermal diffusivity {chi} obtained from the HP model is significantly larger than the {chi} given by the NCM which is closer to {chi} measured in the kinetic simulation. Contrary to the dissipative form of the parallel heat flux closure relation assumed in the HP model, the NCM describes well the exact kinetic simulation, in which for some unstable wave numbers k, the imaginary part of the ratio of the parallel heat flux q{sub k} to the temperature fluctuation T{sub k} is a oscillatory function of time and sometimes takes positive values. The positive values of Im(q{sub k}/T{sub k}), imply the negative parallel heat diffusivity, correlate with the occasional inward heat flux occurring for the wave numbers k, and reduce the total {chi}. (author)

  18. Comparison between kinetic and fluid simulations of slab ion temperature gradient driven turbulence

    International Nuclear Information System (INIS)

    Sugama, H.; Watanabe, T.-H.; Horton, W.

    2002-10-01

    A detailed comparison between kinetic and fluid simulations of collisionless slab ion temperature gradient (ITG) driven turbulence is made. The nondissipative closure model (NCM) for linearly unstable modes, which is presented by Sugama, Watanabe, and Horton [Phys. Plasmas 8, 2617 (2001)], and the dissipative closure model by Hammett and Perkins (HP) [Phys. Rev. Lett. 64, 3019 (1990)] are used in separate fluid simulations. The validity of these closure models for quantitative prediction of the turbulent thermal transport is examined by comparing nonlinear results of the fluid simulations with those of the collisionless kinetic simulation of high accuracy. Simulation results show that, in the saturated turbulent state, the turbulent thermal diffusivity χ obtained from the HP model is significantly larger than the χ given by the NCM which is closer to χ measured in the kinetic simulation. Contrary to the dissipative form of the parallel heat flux closure relation assumed in the HP model, the NCM describes well the exact kinetic simulation, in which for some unstable wave numbers k, the imaginary part of the ratio of the parallel heat flux q k to the temperature fluctuation T k is a oscillatory function of time and sometimes takes positive values. The positive values of Im(q k /T k ), imply the negative parallel heat diffusivity, correlate with the occasional inward heat flux occurring for the wave numbers k, and reduce the total χ. (author)

  19. Combination of Markov state models and kinetic networks for the analysis of molecular dynamics simulations of peptide folding.

    Science.gov (United States)

    Radford, Isolde H; Fersht, Alan R; Settanni, Giovanni

    2011-06-09

    Atomistic molecular dynamics simulations of the TZ1 beta-hairpin peptide have been carried out using an implicit model for the solvent. The trajectories have been analyzed using a Markov state model defined on the projections along two significant observables and a kinetic network approach. The Markov state model allowed for an unbiased identification of the metastable states of the system, and provided the basis for commitment probability calculations performed on the kinetic network. The kinetic network analysis served to extract the main transition state for folding of the peptide and to validate the results from the Markov state analysis. The combination of the two techniques allowed for a consistent and concise characterization of the dynamics of the peptide. The slowest relaxation process identified is the exchange between variably folded and denatured species, and the second slowest process is the exchange between two different subsets of the denatured state which could not be otherwise identified by simple inspection of the projected trajectory. The third slowest process is the exchange between a fully native and a partially folded intermediate state characterized by a native turn with a proximal backbone H-bond, and frayed side-chain packing and termini. The transition state for the main folding reaction is similar to the intermediate state, although a more native like side-chain packing is observed.

  20. Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations.

    Science.gov (United States)

    Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai

    2018-06-13

    An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.

  1. Particle-in-cell Simulations with Kinetic Electrons

    International Nuclear Information System (INIS)

    Lewandowski, J.L.V.

    2004-01-01

    A new scheme, based on an exact separation between adiabatic and nonadiabatic electron responses, for particle-in-cell (PIC) simulations of drift-type modes is presented. The (linear and nonlinear) elliptic equations for the scalar fields are solved using a multi-grid solver. The new scheme yields linear growth rates in excellent agreement with theory and it is shown to conserve energy well into the nonlinear regime. It is also demonstrated that simulations with few electrons are reliable and accurate, suggesting that large-scale, PIC simulations with electron dynamics in toroidal geometry (e.g., tokamaks and stellarators plasmas) are within reach of present-day massively parallel supercomputers

  2. Implementation of a Monte Carlo simulation environment for fully 3D PET on a high-performance parallel platform

    CERN Document Server

    Zaidi, H; Morel, Christian

    1998-01-01

    This paper describes the implementation of the Eidolon Monte Carlo program designed to simulate fully three-dimensional (3D) cylindrical positron tomographs on a MIMD parallel architecture. The original code was written in Objective-C and developed under the NeXTSTEP development environment. Different steps involved in porting the software on a parallel architecture based on PowerPC 604 processors running under AIX 4.1 are presented. Basic aspects and strategies of running Monte Carlo calculations on parallel computers are described. A linear decrease of the computing time was achieved with the number of computing nodes. The improved time performances resulting from parallelisation of the Monte Carlo calculations makes it an attractive tool for modelling photon transport in 3D positron tomography. The parallelisation paradigm used in this work is independent from the chosen parallel architecture

  3. Kinetic Energy from Supernova Feedback in High-resolution Galaxy Simulations

    Science.gov (United States)

    Simpson, Christine M.; Bryan, Greg L.; Hummels, Cameron; Ostriker, Jeremiah P.

    2015-08-01

    We describe a new method for adding a prescribed amount of kinetic energy to simulated gas modeled on a cartesian grid by directly altering grid cells’ mass and velocity in a distributed fashion. The method is explored in the context of supernova (SN) feedback in high-resolution (˜10 pc) hydrodynamic simulations of galaxy formation. Resolution dependence is a primary consideration in our application of the method, and simulations of isolated explosions (performed at different resolutions) motivate a resolution-dependent scaling for the injected fraction of kinetic energy that we apply in cosmological simulations of a 109 M⊙ dwarf halo. We find that in high-density media (≳50 cm-3) with coarse resolution (≳4 pc per cell), results are sensitive to the initial kinetic energy fraction due to early and rapid cooling. In our galaxy simulations, the deposition of small amounts of SN energy in kinetic form (as little as 1%) has a dramatic impact on the evolution of the system, resulting in an order-of-magnitude suppression of stellar mass. The overall behavior of the galaxy in the two highest resolution simulations we perform appears to converge. We discuss the resulting distribution of stellar metallicities, an observable sensitive to galactic wind properties, and find that while the new method demonstrates increased agreement with observed systems, significant discrepancies remain, likely due to simplistic assumptions that neglect contributions from SNe Ia and stellar winds.

  4. 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.

  5. Large eddy simulation study of the kinetic energy entrainment by energetic turbulent flow structures in large wind farms

    Science.gov (United States)

    VerHulst, Claire; Meneveau, Charles

    2014-02-01

    In this study, we address the question of how kinetic energy is entrained into large wind turbine arrays and, in particular, how large-scale flow structures contribute to such entrainment. Previous research has shown this entrainment to be an important limiting factor in the performance of very large arrays where the flow becomes fully developed and there is a balance between the forcing of the atmospheric boundary layer and the resistance of the wind turbines. Given the high Reynolds numbers and domain sizes on the order of kilometers, we rely on wall-modeled large eddy simulation (LES) to simulate turbulent flow within the wind farm. Three-dimensional proper orthogonal decomposition (POD) analysis is then used to identify the most energetic flow structures present in the LES data. We quantify the contribution of each POD mode to the kinetic energy entrainment and its dependence on the layout of the wind turbine array. The primary large-scale structures are found to be streamwise, counter-rotating vortices located above the height of the wind turbines. While the flow is periodic, the geometry is not invariant to all horizontal translations due to the presence of the wind turbines and thus POD modes need not be Fourier modes. Differences of the obtained modes with Fourier modes are documented. Some of the modes are responsible for a large fraction of the kinetic energy flux to the wind turbine region. Surprisingly, more flow structures (POD modes) are needed to capture at least 40% of the turbulent kinetic energy, for which the POD analysis is optimal, than are needed to capture at least 40% of the kinetic energy flux to the turbines. For comparison, we consider the cases of aligned and staggered wind turbine arrays in a neutral atmospheric boundary layer as well as a reference case without wind turbines. While the general characteristics of the flow structures are robust, the net kinetic energy entrainment to the turbines depends on the presence and relative

  6. Development of a Procedure to Apply Detailed Chemical Kinetic Mechanisms to CFD Simulations as Post Processing

    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...

  7. One-dimensional hybrid-direct kinetic simulation of the discharge plasma in a Hall thruster

    International Nuclear Information System (INIS)

    Hara, Kentaro; Boyd, Iain D.; Kolobov, Vladimir I.

    2012-01-01

    In order to model the non-equilibrium plasma within the discharge region of a Hall thruster, the velocity distribution functions (VDFs) must be obtained accurately. A direct kinetic (DK) simulation method that directly solves the plasma Boltzmann equation can achieve better resolution of VDFs in comparison to particle simulations, such as the particle-in-cell (PIC) method that inherently include statistical noise. In this paper, a one-dimensional hybrid-DK simulation, which uses a DK simulation for heavy species and a fluid model for electrons, is developed and compared to a hybrid-PIC simulation. Time-averaged results obtained from the hybrid-DK simulation are in good agreement with hybrid-PIC results and experimental data. It is shown from a comparison of using a kinetic simulation and solving the continuity equation that modeling of the neutral atoms plays an important role for simulations of the Hall thruster discharge plasma. In addition, low and high frequency plasma oscillations are observed. Although the kinetic nature of electrons is not resolved due to the use of a fluid model, the hybrid-DK model provides spatially and temporally well-resolved plasma properties and an improved resolution of VDFs for heavy species with less statistical noise in comparison to the hybrid-PIC method.

  8. Computer simulations of disordering kinetics in irradiated intermetallic compounds

    International Nuclear Information System (INIS)

    Spaczer, M.; Caro, A.; Victoria, M.; Diaz de la Rubia, T.

    1994-01-01

    Molecular-dynamics computer simulations of collision cascades in intermetallic Cu 3 Au, Ni 3 Al, and NiAl have been performed to study the nature of the disordering processes in the collision cascade. The choice of these systems was suggested by the quite accurate description of the thermodynamic properties obtained using embedded-atom-type potentials. Since melting occurs in the core of the cascades, interesting effects appear as a result of the superposition of the loss (and subsequent recovery) of the crystalline order and the evolution of the chemical order, both processes being developed on different time scales. In our previous simulations on Ni 3 Al and Cu 3 Au [T. Diaz de la Rubia, A. Caro, and M. Spaczer, Phys. Rev. B 47, 11 483 (1993)] we found a significant difference between the time evolution of the chemical short-range order (SRO) and the crystalline order in the cascade core for both alloys, namely the complete loss of the crystalline structure but only partial chemical disordering. Recent computer simulations in NiAl show the same phenomena. To understand these features we study the liquid phase of these three alloys and present simulation results concerning the dynamical melting of small samples, examining the atomic mobility, the relaxation time, and the saturation value of the chemical short-range order. An analytic model for the time evolution of the SRO is given

  9. Numerical simulation of an elementary Vortex-Induced-Vibration problem by using fully-coupled fluid solid system computation

    Directory of Open Access Journals (Sweden)

    M Pomarède

    2016-09-01

    Full Text Available Numerical simulation of Vortex-Induced-Vibrations (VIV of a rigid circular elastically-mounted cylinder submitted to a fluid cross-flow has been extensively studied over the past decades, both experimentally and numerically, because of its theoretical and practical interest for understanding Flow-Induced-Vibrations (FIV problems. In this context, the present article aims to expose a numerical study based on fully-coupled fluid-solid computations compared to previously published work [34], [36]. The computational procedure relies on a partitioned method ensuring the coupling between fluid and structure solvers. The fluid solver involves a moving mesh formulation for simulation of the fluid structure interface motion. Energy exchanges between fluid and solid models are ensured through convenient numerical schemes. The present study is devoted to a low Reynolds number configuration. Cylinder motion magnitude, hydrodynamic forces, oscillation frequency and fluid vortex shedding modes are investigated and the “lock-in” phenomenon is reproduced numerically. These numerical results are proposed for code validation purposes before investigating larger industrial applications such as configurations involving tube arrays under cross-flows [4].

  10. Fully 3D tomographic reconstruction by Monte Carlo simulation of the system matrix in preclinical PET with iodine 124

    International Nuclear Information System (INIS)

    Moreau, Matthieu

    2014-01-01

    Immuno-PET imaging can be used to assess the pharmacokinetic in radioimmunotherapy. When using iodine-124, PET quantitative imaging is limited by physics-based degrading factors within the detection system and the object, such as the long positron range in water and the complex spectrum of gamma photons. The objective of this thesis was to develop a fully 3D tomographic reconstruction method (S(MC)2PET) using Monte Carlo simulations for estimating the system matrix, in the context of preclinical imaging with iodine-124. The Monte Carlo simulation platform GATE was used for that respect. Several complexities of system matrices were calculated, with at least a model of the PET system response function. Physics processes in the object was either neglected or taken into account using a precise or a simplified object description. The impact of modelling refinement and statistical variance related to the system matrix elements was evaluated on final reconstructed images. These studies showed that a high level of complexity did not always improve qualitative and quantitative results, owing to the high-variance of the associated system matrices. (author)

  11. Fully predictive simulation of real-scale cable tray fire based on small-scale laboratory experiments

    Energy Technology Data Exchange (ETDEWEB)

    Beji, Tarek; Merci, Bart [Ghent Univ. (Belgium). Dept. of Flow, Heat and Combustion Mechanics; Bonte, Frederick [Bel V, Brussels (Belgium)

    2015-12-15

    This paper presents a computational fluid dynamics (CFD)-based modelling strategy for real-scale cable tray fires. The challenge was to perform fully predictive simulations (that could be called 'blind' simulations) using solely information from laboratory-scale experiments, in addition to the geometrical arrangement of the cables. The results of the latter experiments were used (1) to construct the fuel molecule and the chemical reaction for combustion, and (2) to estimate the overall pyrolysis and burning behaviour. More particularly, the strategy regarding the second point consists of adopting a surface-based pyrolysis model. Since the burning behaviour of each cable could not be tracked individually (due to computational constraints), 'groups' of cables were modelled with an overall cable surface area equal to the actual value. The results obtained for one large-scale test (a stack of five horizontal trays) are quite encouraging, especially for the peak Heat Release Rate (HRR) that was predicted with a relative deviation of 3 %. The time to reach the peak is however overestimated by 4.7 min (i.e. 94 %). Also, the fire duration is overestimated by 5 min (i.e. 24 %). These discrepancies are mainly attributed to differences in the HRRPUA (heat release rate per unit area) profiles between the small-scale and large-scale. The latter was calculated by estimating the burning area of cables using video fire analysis (VFA).

  12. Growth Kinetics of the Homogeneously Nucleated Water Droplets: Simulation Results

    International Nuclear Information System (INIS)

    Mokshin, Anatolii V; Galimzyanov, Bulat N

    2012-01-01

    The growth of homogeneously nucleated droplets in water vapor at the fixed temperatures T = 273, 283, 293, 303, 313, 323, 333, 343, 353, 363 and 373 K (the pressure p = 1 atm.) is investigated on the basis of the coarse-grained molecular dynamics simulation data with the mW-model. The treatment of simulation results is performed by means of the statistical method within the mean-first-passage-time approach, where the reaction coordinate is associated with the largest droplet size. It is found that the water droplet growth is characterized by the next features: (i) the rescaled growth law is unified at all the considered temperatures and (ii) the droplet growth evolves with acceleration and follows the power law.

  13. Computer simulation of kinetic properties of plasmas. Final report

    International Nuclear Information System (INIS)

    Denavit, J.

    1982-08-01

    The research was directed toward the development and testing of new numerical methods for particle and hybrid simulation of plasmas, and their application to physical problems of current significance to Magnetic Fusion Energy. This project will terminate on August 31, 1982 and this Final Report describes: (1) the research accomplished since the last renewal on October 1, 1981; and (2) a perspective of the work done since the beginning of the project in February 1972

  14. Modeling and simulation of deformation and fracture behavior of components made of fully lamellar {gamma}TiAl alloy

    Energy Technology Data Exchange (ETDEWEB)

    Kabir, Mohammad Rizviul [GKSS-Forschungszentrum Geesthacht GmbH (Germany). Inst. fuer Materialforschung

    2008-07-01

    The present work deals with the modeling and simulation of deformation and fracture behavior of fully lamellar {gamma}TiAl alloy; focusing on understanding the variability of local material properties and their influences on translamellar fracture. Afracture model has been presented that takes the inhomogeneity of the local deformation behavior of the lamellar colonies as well as the variability in fracture strength and toughness into consideration. To obtain the necessary model parameters, a hybrid methodology of experiments and simulations has been adopted. The experiments were performed at room temperature that demonstrates quasi-brittle response of the TiAl polycrystal. Aremarkable variation in stress-strain curves has been found in the tensile tests. Additional fracture tests showed significant variations in crack initiation and propagation during translamellar fracture. Analyzing the fracture surfaces, the micromechanical causes of these macroscopic scatter have been explained. The investigation shows that the global scatter in deformation and fracture response is highly influenced by the colony orientation and tilting angle with respect to the loading axis. The deformation and fracture behavior have been simulated by a finite element model including the material decohesion process described by a cohesive model. In order to capture the scatter of the macroscopic behavior, a stochastic approach is chosen. The local variability of stressstrain in the polycrystal and the variability of fracture parameters of the colonies are implemented in the stochastic approach of the cohesive model. It has been shown that the proposed approach is able to predict the stochastic nature of crack initiation and propagation as observed from the experiments. The global specimen failure with stable or unstable crack propagation can be explained in terms of the local variation of material properties. (orig.)

  15. A Simulational approach to teaching statistical mechanics and kinetic theory

    International Nuclear Information System (INIS)

    Karabulut, H.

    2005-01-01

    A computer simulation demonstrating how Maxwell-Boltzmann distribution is reached in gases from a nonequilibrium distribution is presented. The algorithm can be generalized to the cases of gas particles (atoms or molecules) with internal degrees of freedom such as electronic excitations and vibrational-rotational energy levels. Another generalization of the algorithm is the case of mixture of two different gases. By choosing the collision cross sections properly one can create quasi equilibrium distributions. For example by choosing same atom cross sections large and different atom cross sections very small one can create mixture of two gases with different temperatures where two gases slowly interact and come to equilibrium in a long time. Similarly, for the case one kind of atom with internal degrees of freedom one can create situations that internal degrees of freedom come to the equilibrium much later than translational degrees of freedom. In all these cases the equilibrium distribution that the algorithm gives is the same as expected from the statistical mechanics. The algorithm can also be extended to cover the case of chemical equilibrium where species A and B react to form AB molecules. The laws of chemical equilibrium can be observed from this simulation. The chemical equilibrium simulation can also help to teach the elusive concept of chemical potential

  16. Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues

    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.

  17. Reduced Gasoline Surrogate (Toluene/n-Heptane/iso-Octane) Chemical Kinetic Model for Compression Ignition Simulations

    KAUST Repository

    Sarathy, Mani

    2018-04-03

    Toluene primary reference fuel (TPRF) (mixture of toluene, iso-octane and heptane) is a suitable surrogate to represent a wide spectrum of real fuels with varying octane sensitivity. Investigating different surrogates in engine simulations is a prerequisite to identify the best matching mixture. However, running 3D engine simulations using detailed models is currently impossible and reduction of detailed models is essential. This work presents an AramcoMech reduced kinetic model developed at King Abdullah University of Science and Technology (KAUST) for simulating complex TPRF surrogate blends. A semi-decoupling approach was used together with species and reaction lumping to obtain a reduced kinetic model. The model was widely validated against experimental data including shock tube ignition delay times and premixed laminar flame speeds. Finally, the model was utilized to simulate the combustion of a low reactivity gasoline fuel under partially premixed combustion conditions.

  18. Reduced Gasoline Surrogate (Toluene/n-Heptane/iso-Octane) Chemical Kinetic Model for Compression Ignition Simulations

    KAUST Repository

    Sarathy, Mani; Atef, Nour; Alfazazi, Adamu; Badra, Jihad; Zhang, Yu; Tzanetakis, Tom; Pei, Yuanjiang

    2018-01-01

    Toluene primary reference fuel (TPRF) (mixture of toluene, iso-octane and heptane) is a suitable surrogate to represent a wide spectrum of real fuels with varying octane sensitivity. Investigating different surrogates in engine simulations is a prerequisite to identify the best matching mixture. However, running 3D engine simulations using detailed models is currently impossible and reduction of detailed models is essential. This work presents an AramcoMech reduced kinetic model developed at King Abdullah University of Science and Technology (KAUST) for simulating complex TPRF surrogate blends. A semi-decoupling approach was used together with species and reaction lumping to obtain a reduced kinetic model. The model was widely validated against experimental data including shock tube ignition delay times and premixed laminar flame speeds. Finally, the model was utilized to simulate the combustion of a low reactivity gasoline fuel under partially premixed combustion conditions.

  19. Multi-Physics Simulation of TREAT Kinetics using MAMMOTH

    Energy Technology Data Exchange (ETDEWEB)

    DeHart, Mark; Gleicher, Frederick; Ortensi, Javier; Alberti, Anthony; Palmer, Todd

    2015-11-01

    With the advent of next generation reactor systems and new fuel designs, the U.S. Department of Energy (DOE) has identified the need for the resumption of transient testing of nuclear fuels. DOE has decided that the Transient Reactor Test Facility (TREAT) at Idaho National Laboratory (INL) is best suited for future testing. TREAT is a thermal neutron spectrum nuclear test facility that is designed to test nuclear fuels in transient scenarios. These specific fuels transient tests range from simple temperature transients to full fuel melt accidents. The current TREAT core is driven by highly enriched uranium (HEU) dispersed in a graphite matrix (1:10000 U-235/C atom ratio). At the center of the core, fuel is removed allowing for the insertion of an experimental test vehicle. TREAT’s design provides experimental flexibility and inherent safety during neutron pulsing. This safety stems from the graphite in the driver fuel having a strong negative temperature coefficient of reactivity resulting from a thermal Maxwellian shift with increased leakage, as well as graphite acting as a temperature sink. Air cooling is available, but is generally used post-transient for heat removal. DOE and INL have expressed a desire to develop a simulation capability that will accurately model the experiments before they are irradiated at the facility, with an emphasis on effective and safe operation while minimizing experimental time and cost. At INL, the Multi-physics Object Oriented Simulation Environment (MOOSE) has been selected as the model development framework for this work. This paper describes the results of preliminary simulations of a TREAT fuel element under transient conditions using the MOOSE-based MAMMOTH reactor physics tool.

  20. Kinetics of promethium-147 in a simulated pond

    International Nuclear Information System (INIS)

    Shang Zhaorong

    1995-03-01

    The dynamic behaviour of 147 Pm in a simulated aquatic ecosystem which consists of water, soil and aquatic lives. The results are as follows: The accumulation of 147 Pm in the ecosystem can be expressed by an exponential function; the aquatic plants have the highest capacity of concentration of 147 Pm, they can be used as bio-monitors and cleaning agents of contamination of 147 Pm in water; the absorption of 147 Pm by cardio is few, and the most of it accumulates in bone; 147 Pm in soil has little penetrability, and about 80% of it accumulates within 1 cm of top soil. (10 refs., 1 fig., 5 tabs.)

  1. A Hands-On Classroom Simulation to Demonstrate Concepts in Enzyme Kinetics

    Science.gov (United States)

    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…

  2. Nonlinear simulation of tearing mode and m=1 kink mode based on kinetic RMHD model

    International Nuclear Information System (INIS)

    Yagi, M.; Yoshida, S.; Itoh, S.-I.; Naitou, H.; Nagahara, H.; Leboeuf, J.-N.; Itoh, K.; Matsumoto, T.; Tokuda, S.; Azumi, M.

    2005-01-01

    In this paper, we investigate dynamics of sawtooth oscillation and neoclassical tearing modes based on kinetic RMHD model, putting an emphasis on interaction with microscopic and transport processes. The simulation results show that the assumption in the conventional theory of neoclassical tearing mode is rather rude. (author)

  3. Modeling, simulation, and fabrication of a fully integrated, acid-stable, scalable solar-driven water-splitting system.

    Science.gov (United States)

    Walczak, Karl; Chen, Yikai; Karp, Christoph; Beeman, Jeffrey W; Shaner, Matthew; Spurgeon, Joshua; Sharp, Ian D; Amashukeli, Xenia; West, William; Jin, Jian; Lewis, Nathan S; Xiang, Chengxiang

    2015-02-01

    A fully integrated solar-driven water-splitting system comprised of WO3 /FTO/p(+) n Si as the photoanode, Pt/TiO2 /Ti/n(+) p Si as the photocathode, and Nafion as the membrane separator, was simulated, assembled, operated in 1.0 M HClO4 , and evaluated for performance and safety characteristics under dual side illumination. A multi-physics model that accounted for the performance of the photoabsorbers and electrocatalysts, ion transport in the solution electrolyte, and gaseous product crossover was first used to define the optimal geometric design space for the system. The photoelectrodes and the membrane separators were then interconnected in a louvered design system configuration, for which the light-absorbing area and the solution-transport pathways were simultaneously optimized. The performance of the photocathode and the photoanode were separately evaluated in a traditional three-electrode photoelectrochemical cell configuration. The photocathode and photoanode were then assembled back-to-back in a tandem configuration to provide sufficient photovoltage to sustain solar-driven unassisted water-splitting. The current-voltage characteristics of the photoelectrodes showed that the low photocurrent density of the photoanode limited the overall solar-to-hydrogen (STH) conversion efficiency due to the large band gap of WO3 . A hydrogen-production rate of 0.17 mL hr(-1) and a STH conversion efficiency of 0.24 % was observed in a full cell configuration for >20 h with minimal product crossover in the fully operational, intrinsically safe, solar-driven water-splitting system. The solar-to-hydrogen conversion efficiency, ηSTH , calculated using the multiphysics numerical simulation was in excellent agreement with the experimental behavior of the system. The value of ηSTH was entirely limited by the performance of the photoelectrochemical assemblies employed in this study. The louvered design provides a robust platform for implementation of various types of

  4. Determination of the crystal-melt interface kinetic coefficient from molecular dynamics simulations

    International Nuclear Information System (INIS)

    Monk, J; Mendelev, M I; Yang, Y; Asta, M; Hoyt, J J; Sun, D Y

    2010-01-01

    The generation and dissipation of latent heat at the moving solid–liquid boundary during non-equilibrium molecular dynamics (MD) simulations of crystallization can lead to significant underestimations of the interface mobility. In this work we examine the heat flow problem in detail for an embedded atom description of pure Ni and offer strategies to obtain an accurate value of the kinetic coefficient, μ. For free-solidification simulations in which the entire system is thermostated using a Nose–Hoover or velocity rescaling algorithm a non-uniform temperature profile is observed and a peak in the temperature is found at the interface position. It is shown that if the actual interface temperature, rather than the thermostat set point temperature, is used to compute the kinetic coefficient then μ is approximately a factor of 2 larger than previous estimates. In addition, we introduce a layered thermostat method in which several sub-regions, aligned normal to the crystallization direction, are indepently thermostated to a desired undercooling. We show that as the number of thermostats increases (i.e., as the width of each independently thermostated layer decreases) the kinetic coefficient converges to a value consistent with that obtained using a single thermostat and the calculated interface temperature. Also, the kinetic coefficient was determined from an analysis of the equilibrium fluctuations of the solid–liquid interface position. We demonstrate that the kinetic coefficient obtained from the relaxation times of the fluctuation spectrum is equivalent to the two values obtained from free-solidification simulations provided a simple correction is made for the contribution of heat flow controlled interface motion. Finally, a one-dimensional phase field model that captures the effect of thermostats has been developed. The mesoscale model reproduces qualitatively the results from MD simulations and thus allows for an a priori estimate of the accuracy of a

  5. The development of a fully-integrated immune response model (FIRM) simulator of the immune response through integration of multiple subset models.

    Science.gov (United States)

    Palsson, Sirus; Hickling, Timothy P; Bradshaw-Pierce, Erica L; Zager, Michael; Jooss, Karin; O'Brien, Peter J; Spilker, Mary E; Palsson, Bernhard O; Vicini, Paolo

    2013-09-28

    The complexity and multiscale nature of the mammalian immune response provides an excellent test bed for the potential of mathematical modeling and simulation to facilitate mechanistic understanding. Historically, mathematical models of the immune response focused on subsets of the immune system and/or specific aspects of the response. Mathematical models have been developed for the humoral side of the immune response, or for the cellular side, or for cytokine kinetics, but rarely have they been proposed to encompass the overall system complexity. We propose here a framework for integration of subset models, based on a system biology approach. A dynamic simulator, the Fully-integrated Immune Response Model (FIRM), was built in a stepwise fashion by integrating published subset models and adding novel features. The approach used to build the model includes the formulation of the network of interacting species and the subsequent introduction of rate laws to describe each biological process. The resulting model represents a multi-organ structure, comprised of the target organ where the immune response takes place, circulating blood, lymphoid T, and lymphoid B tissue. The cell types accounted for include macrophages, a few T-cell lineages (cytotoxic, regulatory, helper 1, and helper 2), and B-cell activation to plasma cells. Four different cytokines were accounted for: IFN-γ, IL-4, IL-10 and IL-12. In addition, generic inflammatory signals are used to represent the kinetics of IL-1, IL-2, and TGF-β. Cell recruitment, differentiation, replication, apoptosis and migration are described as appropriate for the different cell types. The model is a hybrid structure containing information from several mammalian species. The structure of the network was built to be physiologically and biochemically consistent. Rate laws for all the cellular fate processes, growth factor production rates and half-lives, together with antibody production rates and half-lives, are provided. The

  6. Full Tokamak discharge simulation and kinetic plasma profile control for ITER

    International Nuclear Information System (INIS)

    Hee Kim, S.

    2009-10-01

    Understanding non-linearly coupled physics between plasma transport and free-boundary equilibrium evolution is essential to operating future tokamak devices, such as ITER and DEMO, in the advanced tokamak operation regimes. To study the non-linearly coupled physics, we need a simulation tool which can self-consistently calculate all the main plasma physics, taking the operational constraints into account. As the main part of this thesis work, we have developed a full tokamak discharge simulator by combining a non-linear free-boundary plasma equilibrium evolution code, DINA-CH, and an advanced transport modelling code, CRONOS. This tokamak discharge simulator has been used to study the feasibility of ITER operation scenarios and several specific issues related to ITER operation. In parallel, DINA-CH has been used to study free-boundary physics questions, such as the magnetic triggering of edge localized modes (ELMs) and plasma dynamic response to disturbances. One of the very challenging tasks in ITER, the active control of kinetic plasma profiles, has also been studied. In the part devoted to free-boundary tokamak discharge simulations, we have studied dynamic responses of the free-boundary plasma equilibrium to either external voltage perturbations or internal plasma disturbances using DINA-CH. Firstly, the opposite plasma behaviour observed in the magnetic triggering of ELMs between TCV and ASDEX Upgrade has been investigated. Both plasmas experience similar local flux surface expansions near the upper G-coil set and passive stabilization loop (PSL) when the ELMs are triggered, due to the presence of the PSLs located inside the vacuum vessel of ASDEX Upgrade. Secondly, plasma dynamic responses to strong disturbances anticipated in ITER are examined to study the capability of the feedback control system in rejecting the disturbances. Specified uncontrolled ELMs were controllable with the feedback control systems. However, the specifications for fast H-L mode

  7. Kinetics of transformations nucleated on random parallel planes: analytical modelling and computer simulation

    International Nuclear Information System (INIS)

    Rios, Paulo R; Assis, Weslley L S; Ribeiro, Tatiana C S; Villa, Elena

    2012-01-01

    In a classical paper, Cahn derived expressions for the kinetics of transformations nucleated on random planes and lines. He used those as a model for nucleation on the boundaries, edges and vertices of a polycrystal consisting of equiaxed grains. In this paper it is demonstrated that Cahn's expression for random planes may be used in situations beyond the scope envisaged in Cahn's original paper. For instance, we derived an expression for the kinetics of transformations nucleated on random parallel planes that is identical to that formerly obtained by Cahn considering random planes. Computer simulation of transformations nucleated on random parallel planes is carried out. It is shown that there is excellent agreement between simulated results and analytical solutions. Such an agreement is to be expected if both the simulation and the analytical solution are correct. (paper)

  8. Simulation of kinetic processes in the nuclear-excited helium non-ideal dusty plasma

    International Nuclear Information System (INIS)

    Budnik, A.P.; Kosarev, V.A.; Rykov, V.A.; Fortov, V.E.; Vladimirov, V.I.; Deputatova, L.V.

    2009-01-01

    The paper is devoted to the studying of kinetic processes in the nuclear-excited plasma of the helium gas with the fine uranium (or its chemical compounds) particles admixture. A new theoretical model for the mathematical simulation of the kinetic processes in dusty plasma of helium gas was developed. The main goal of this investigation is to determine possibilities of a creation of non-ideal dusty plasma, containing nano- and micro-particles, and excited by fission fragments (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  9. Fully iterative scatter corrected digital breast tomosynthesis using GPU-based fast Monte Carlo simulation and composition ratio update

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Kyungsang; Ye, Jong Chul, E-mail: jong.ye@kaist.ac.kr [Bio Imaging and Signal Processing Laboratory, Department of Bio and Brain Engineering, KAIST 291, Daehak-ro, Yuseong-gu, Daejeon 34141 (Korea, Republic of); Lee, Taewon; Cho, Seungryong [Medical Imaging and Radiotherapeutics Laboratory, Department of Nuclear and Quantum Engineering, KAIST 291, Daehak-ro, Yuseong-gu, Daejeon 34141 (Korea, Republic of); Seong, Younghun; Lee, Jongha; Jang, Kwang Eun [Samsung Advanced Institute of Technology, Samsung Electronics, 130, Samsung-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do, 443-803 (Korea, Republic of); Choi, Jaegu; Choi, Young Wook [Korea Electrotechnology Research Institute (KERI), 111, Hanggaul-ro, Sangnok-gu, Ansan-si, Gyeonggi-do, 426-170 (Korea, Republic of); Kim, Hak Hee; Shin, Hee Jung; Cha, Joo Hee [Department of Radiology and Research Institute of Radiology, Asan Medical Center, University of Ulsan College of Medicine, 88 Olympic-ro, 43-gil, Songpa-gu, Seoul, 138-736 (Korea, Republic of)

    2015-09-15

    Purpose: In digital breast tomosynthesis (DBT), scatter correction is highly desirable, as it improves image quality at low doses. Because the DBT detector panel is typically stationary during the source rotation, antiscatter grids are not generally compatible with DBT; thus, a software-based scatter correction is required. This work proposes a fully iterative scatter correction method that uses a novel fast Monte Carlo simulation (MCS) with a tissue-composition ratio estimation technique for DBT imaging. Methods: To apply MCS to scatter estimation, the material composition in each voxel should be known. To overcome the lack of prior accurate knowledge of tissue composition for DBT, a tissue-composition ratio is estimated based on the observation that the breast tissues are principally composed of adipose and glandular tissues. Using this approximation, the composition ratio can be estimated from the reconstructed attenuation coefficients, and the scatter distribution can then be estimated by MCS using the composition ratio. The scatter estimation and image reconstruction procedures can be performed iteratively until an acceptable accuracy is achieved. For practical use, (i) the authors have implemented a fast MCS using a graphics processing unit (GPU), (ii) the MCS is simplified to transport only x-rays in the energy range of 10–50 keV, modeling Rayleigh and Compton scattering and the photoelectric effect using the tissue-composition ratio of adipose and glandular tissues, and (iii) downsampling is used because the scatter distribution varies rather smoothly. Results: The authors have demonstrated that the proposed method can accurately estimate the scatter distribution, and that the contrast-to-noise ratio of the final reconstructed image is significantly improved. The authors validated the performance of the MCS by changing the tissue thickness, composition ratio, and x-ray energy. The authors confirmed that the tissue-composition ratio estimation was quite

  10. Computer simulation of kinetic properties of plasmas. Progress report, October 1, 1977--September 30, 1978

    International Nuclear Information System (INIS)

    Denavit, J.

    1978-01-01

    The research is directed toward the development and testing of new numerical methods for particle and hybrid simulation of plasmas and their application to physical problems of current significance to Magnetic Fusion Energy. During the past year, research on the project has been concerned with the following specific problems: (1) analysis and computer simulations of the dissipative trapped-electron instability in tokamaks; (2) long-time-scale algorithms for numerical solutions of the drift-kinetic equation; and (3) computer simulation of field-reversed ion ring stability

  11. Computer simulation of kinetic properties of plasmas. Progress report, October 1, 1978-June 30, 1979

    International Nuclear Information System (INIS)

    Denavit, J.

    1979-01-01

    The research is directed toward the development and testing of new numerical methods for particle and hybrid simulation of plasmas, and their application to physical problems of current significance to Magnetic Fusion Energy. During the present period, research on the project has been concerned with the following specific problems: (1) Computer simulations of drift and dissipative trapped-electron instabilities in tokamaks, including radial dependence and shear stabilization. (2) Long-time-scale algorithms for numerical solutions of the drift-kinetic equation. (3) Computer simulation of field-reversed ion ring stability. (4) Nonlinear, single-mode saturation of the bump-on-tail instability

  12. KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations

    Science.gov (United States)

    Leetmaa, Mikael; Skorodumova, Natalia V.

    2014-09-01

    .4 LTS, CentOS release 5.9, Mac OSX 10.5.8 and Mac OSX 10.8.2, but should run on any system that can have a C++ compiler, MPI and a Python interpreter. Has the code been vectorized or parallelized?: Yes. From one to hundreds of processors depending on the type of input and simulation. RAM: From a few megabytes to several gigabytes depending on input parameters and the size of the system to simulate. Classification: 4.13, 16.13. External routines: KMCLib uses an external Mersenne Twister pseudo random number generator that is included in the code. A Python 2.7 interpreter and a standard C++ runtime library are needed to run the serial version of the code. For running the parallel version an MPI implementation is needed, such as e.g. MPICH from http://www.mpich.org or Open-MPI from http://www.open-mpi.org. SWIG (obtainable from http://www.swig.org/) and CMake (obtainable from http://www.cmake.org/) are needed for building the backend module, Sphinx (obtainable from http://sphinx-doc.org) for building the documentation and CPPUNIT (obtainable from http://sourceforge.net/projects/cppunit/) for building the C++ unit tests. Nature of problem: Atomic scale simulation of slowly evolving dynamics is a great challenge in many areas of computational materials science and catalysis. When the rare-events dynamics of interest is orders of magnitude slower than the typical atomic vibrational frequencies a straight-forward propagation of the equations of motions for the particles in the simulation cannot reach time scales of relevance for modeling the slow dynamics. Solution method: KMCLib provides an implementation of the kinetic Monte Carlo (KMC) method that solves the slow dynamics problem by utilizing the separation of time scales between fast vibrational motion and the slowly evolving rare-events dynamics. Only the latter is treated explicitly and the system is simulated as jumping between fully equilibrated local energy minima on the slow-dynamics potential energy surface

  13. Simulating Chemical Kinetics Without Differential Equations: A Quantitative Theory Based on Chemical Pathways.

    Science.gov (United States)

    Bai, Shirong; Skodje, Rex T

    2017-08-17

    A new approach is presented for simulating the time-evolution of chemically reactive systems. This method provides an alternative to conventional modeling of mass-action kinetics that involves solving differential equations for the species concentrations. The method presented here avoids the need to solve the rate equations by switching to a representation based on chemical pathways. In the Sum Over Histories Representation (or SOHR) method, any time-dependent kinetic observable, such as concentration, is written as a linear combination of probabilities for chemical pathways leading to a desired outcome. In this work, an iterative method is introduced that allows the time-dependent pathway probabilities to be generated from a knowledge of the elementary rate coefficients, thus avoiding the pitfalls involved in solving the differential equations of kinetics. The method is successfully applied to the model Lotka-Volterra system and to a realistic H 2 combustion model.

  14. Comparison of Large eddy dynamo simulation using dynamic sub-grid scale (SGS) model with a fully resolved direct simulation in a rotating spherical shell

    Science.gov (United States)

    Matsui, H.; Buffett, B. A.

    2017-12-01

    The flow in the Earth's outer core is expected to have vast length scale from the geometry of the outer core to the thickness of the boundary layer. Because of the limitation of the spatial resolution in the numerical simulations, sub-grid scale (SGS) modeling is required to model the effects of the unresolved field on the large-scale fields. We model the effects of sub-grid scale flow and magnetic field using a dynamic scale similarity model. Four terms are introduced for the momentum flux, heat flux, Lorentz force and magnetic induction. The model was previously used in the convection-driven dynamo in a rotating plane layer and spherical shell using the Finite Element Methods. In the present study, we perform large eddy simulations (LES) using the dynamic scale similarity model. The scale similarity model is implement in Calypso, which is a numerical dynamo model using spherical harmonics expansion. To obtain the SGS terms, the spatial filtering in the horizontal directions is done by taking the convolution of a Gaussian filter expressed in terms of a spherical harmonic expansion, following Jekeli (1981). A Gaussian field is also applied in the radial direction. To verify the present model, we perform a fully resolved direct numerical simulation (DNS) with the truncation of the spherical harmonics L = 255 as a reference. And, we perform unresolved DNS and LES with SGS model on coarser resolution (L= 127, 84, and 63) using the same control parameter as the resolved DNS. We will discuss the verification results by comparison among these simulations and role of small scale fields to large scale fields through the role of the SGS terms in LES.

  15. Species Entropies in the Kinetic Range of Collisionless Plasma Turbulence: Particle-in-cell Simulations

    Science.gov (United States)

    Gary, S. Peter; Zhao, Yinjian; Hughes, R. Scott; Wang, Joseph; Parashar, Tulasi N.

    2018-06-01

    Three-dimensional particle-in-cell simulations of the forward cascade of decaying turbulence in the relatively short-wavelength kinetic range have been carried out as initial-value problems on collisionless, homogeneous, magnetized electron-ion plasma models. The simulations have addressed both whistler turbulence at β i = β e = 0.25 and kinetic Alfvén turbulence at β i = β e = 0.50, computing the species energy dissipation rates as well as the increase of the Boltzmann entropies for both ions and electrons as functions of the initial dimensionless fluctuating magnetic field energy density ε o in the range 0 ≤ ε o ≤ 0.50. This study shows that electron and ion entropies display similar rates of increase and that all four entropy rates increase approximately as ε o , consistent with the assumption that the quasilinear premise is valid for the initial conditions assumed for these simulations. The simulations further predict that the time rates of ion entropy increase should be substantially greater for kinetic Alfvén turbulence than for whistler turbulence.

  16. Benchmark test of drift-kinetic and gyrokinetic codes through neoclassical transport simulations

    International Nuclear Information System (INIS)

    Satake, S.; Sugama, H.; Watanabe, T.-H.; Idomura, Yasuhiro

    2009-09-01

    Two simulation codes that solve the drift-kinetic or gyrokinetic equation in toroidal plasmas are benchmarked by comparing the simulation results of neoclassical transport. The two codes are the drift-kinetic δf Monte Carlo code (FORTEC-3D) and the gyrokinetic full- f Vlasov code (GT5D), both of which solve radially-global, five-dimensional kinetic equation with including the linear Fokker-Planck collision operator. In a tokamak configuration, neoclassical radial heat flux and the force balance relation, which relates the parallel mean flow with radial electric field and temperature gradient, are compared between these two codes, and their results are also compared with the local neoclassical transport theory. It is found that the simulation results of the two codes coincide very well in a wide rage of plasma collisionality parameter ν * = 0.01 - 10 and also agree with the theoretical estimations. The time evolution of radial electric field and particle flux, and the radial profile of the geodesic acoustic mode frequency also coincide very well. These facts guarantee the capability of GT5D to simulate plasma turbulence transport with including proper neoclassical effects of collisional diffusion and equilibrium radial electric field. (author)

  17. On mathematical modeling and numerical simulation of chemical kinetics in turbulent lean premixed combustion

    Energy Technology Data Exchange (ETDEWEB)

    Lilleberg, Bjorn

    2011-07-01

    This thesis investigates turbulent reacting lean premixed flows with detailed treatment of the chemistry. First, the fundamental equations which govern laminar and turbulent reacting flows are presented. A perfectly stirred reactor numerical code is developed to investigate the role of unmixedness and chemical kinetics in driving combustion instabilities. This includes both global single-step and detailed chemical kinetic mechanisms. The single-step mechanisms predict to some degree a similar behavior as the detailed mechanisms. However, it is shown that simple mechanisms can by themselves introduce instabilities. Magnussens Eddy Dissipation Concept (EDC) for turbulent combustion is implemented in the open source CFD toolbox OpenFOAM R for treatment of both fast and detailed chemistry. RANS turbulence models account for the turbulent compressible flow. A database of pre-calculated chemical time scales, which contains the influence of chemical kinetics, is coupled to EDC with fast chemistry to account for local extinction in both diffusion and premixed flames. Results are compared to fast and detailed chemistry calculations. The inclusion of the database shows significantly better results than the fast chemistry calculations while having a comparably small computational cost. Numerical simulations of four piloted lean premixed jet flames falling into the 'well stirred reactor/broken reaction zones' regime, with strong finite-rate chemistry effects, are performed. Measured and predicted scalars compare well for the two jets with the lowest velocities. The two jets with the highest velocities experience extinction and reignition, and the simulations are able to capture the decrease and increase of the OH mass fractions, but the peak values are higher than in the experiments. Also numerical simulations of a lean premixed lifted jet flame with high sensitivity to turbulence modeling and chemical kinetics are performed. Limitations of the applied turbulence and

  18. Kinetic energy spectra, vertical resolution and dissipation in high-resolution atmospheric simulations.

    Science.gov (United States)

    Skamarock, W. C.

    2017-12-01

    We have performed week-long full-physics simulations with the MPAS global model at 15 km cell spacing using vertical mesh spacings of 800, 400, 200 and 100 meters in the mid-troposphere through the mid-stratosphere. We find that the horizontal kinetic energy spectra in the upper troposphere and stratosphere does not converge with increasing vertical resolution until we reach 200 meter level spacing. Examination of the solutions indicates that significant inertia-gravity waves are not vertically resolved at the lower vertical resolutions. Diagnostics from the simulations indicate that the primary kinetic energy dissipation results from the vertical mixing within the PBL parameterization and from the gravity-wave drag parameterization, with smaller but significant contributions from damping in the vertical transport scheme and from the horizontal filters in the dynamical core. Most of the kinetic energy dissipation in the free atmosphere occurs within breaking mid-latitude baroclinic waves. We will briefly review these results and their implications for atmospheric model configuration and for atmospheric dynamics, specifically that related to the dynamics associated with the mesoscale kinetic energy spectrum.

  19. Analysis and simulation of phase transformation kinetics of zeolite A from amorphous phases

    CERN Document Server

    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)

  20. Domain-growth kinetics and aspects of pinning: A Monte Carlo simulation study

    DEFF Research Database (Denmark)

    Castán, T.; Lindgård, Per-Anker

    1991-01-01

    By means of Monte Carlo computer simulations we study the domain-growth kinetics after a quench across a first-order line to very low and moderate temperatures in a multidegenerate system with nonconserved order parameter. The model is a continuous spin model relevant for martensitic transformati......By means of Monte Carlo computer simulations we study the domain-growth kinetics after a quench across a first-order line to very low and moderate temperatures in a multidegenerate system with nonconserved order parameter. The model is a continuous spin model relevant for martensitic...... to cross over from n = 1/4 at T approximately 0 to n = 1/2 with temperature for models with pinnings of types (a) and (b). For topological pinnings at T approximately 0, n is consistent with n = 1/8, a value conceivable for several levels of hierarchically interrelated domain-wall movement. When...

  1. Simulation of the accumulation kinetics for radiation point defects in a metals with impurity

    International Nuclear Information System (INIS)

    Iskakov, B.M.; Nurova, A.B.

    2001-01-01

    In the work a kinetics of vacancies (V) and interstitial atoms (IA) accumulation for cases when the V and IA are recombining with each other, absorbing by drain and capturing by impurity atoms has been simulated. The differential equations system numerical solution was carried out by the Runge-Kutta method. The dynamical equilibrium time achievement for the point radiation defects accumulation process in the metal with impurity is considered

  2. Physical time scale in kinetic Monte Carlo simulations of continuous-time Markov chains.

    Science.gov (United States)

    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.

  3. Modeling and simulation of spin-polarized transport at the kinetic and diffusive level

    International Nuclear Information System (INIS)

    Possanner, S.

    2012-01-01

    scattering matrix. The proposed kinetic equation is studied with regard to existence, uniqueness and positive semi-definiteness of a solution. Furthermore, the new collision operator is investigated rigorously and the diffusion limit t c --> 0 of the mean scattering time is performed. Part three is dedicated to a first step towards the derivation of the matrix collision operator, introduced in part two, from first principles. For this, we augment the von Neumann equation of a composite quantum system by a dissipative term that relaxes the total state operator towards the Born approximation. Under the premise that the relaxation is the dominant process we obtain a hierarchy of non-Markovian master equations. The latter arises from an expansion of the total state operator in powers of the relaxation time t r . In the Born-Markov limit t r --> 0 the Lindblad master equation is recovered. It has the same structure as the collision operator proposed in part two heuristically. In part four we perform a numerical study of a quantum-diffusive, two-component spin model of the transport in a two-dimensional electron gas with Rashba spin-orbit coupling. This model assumes the electrons to be in a quantum equilibrium state in the form of a Maxwellian operator. We present two space-time discretizations of the model which also comprise the Poisson equation. In a first step pure time discretization is applied in order to prove the well-posedness of the two schemes, both of which are based on a functional formalism to treat the non-local relations between spin densities via the chemical potentials. We then use fully space-time discrete schemes to simulate the dynamics in a typical transistor geometry. The discrete functionals introduced are minimized with the help of a conjugate gradient-based algorithm in which the Newton method is applied to find the desired line minima. (author)

  4. Energization and Transport in 3D Kinetic Simulations of MMS Magnetopause Reconnection Site Encounters with Varying Guide Fields

    Science.gov (United States)

    Le, A.; Daughton, W. S.; Ohia, O.; Chen, L. J.; Liu, Y. H.

    2017-12-01

    We present 3D fully kinetic simulations of asymmetric reconnection with plasma parameters matching MMS magnetopause diffusion region crossings with varying guide fields of 0.1 [Burch et al., Science (2016)], 0.4 [Chen et al. JGR (2017)], and 1 [Burch and Phan, GRL (2016] of the reconnecting sheath field. Strong diamagnetic drifts across the magnetopause current sheet drive lower-hybrid drift instabilities (LHDI) over a range of wavelengths [Daughton, PoP (2003); Roytershteyn et al., PRL (2012)] that develop into a turbulent state. Magnetic field tracing diagnostics are employed to characterize the turbulent magnetic geometry and to evaluate the global reconnection rate. The contributions to Ohm's law are evaluated field line by field line, including time-averaged diagnostics that allow the quantification of anomalous resistivity and viscosity. We examine how fluctuating electric fields and chaotic magnetic field lines contribute to particle mixing across the separatrix, and we characterize the accelerated electron distributions that form under varying magnetic shear or guide field. The LHDI turbulence is found to strongly enhance transport and parallel electron heating in 3D compared to 2D, particularly along the magnetospheric separatrix [Le et al., GRL (2017)]. The PIC simulation results are compared to MMS observations.

  5. A critical look at the kinetic parameter values used in simulating the thermoluminescence glow-curve

    Energy Technology Data Exchange (ETDEWEB)

    Sadek, A.M., E-mail: dr_amrsadek@hotmail.com [Ionizing Radiation Metrology Department, National Institute for Standards, El-Haram, Giza (Egypt); Kitis, G. [Nuclear Physics and Elementary Particles Physics Section, Physics Department, Aristotle University of Thessaloniki, 54124 Thessaloniki, Makedonia (Greece)

    2017-03-15

    Objections against utilizing the peak fitting method in computing the kinetics parameters of thermoluminescence (TL) glow-peaks were discussed previously in the literature. These objections came through testing the accuracy of the peak fitting by applying on simulated peaks. The results showed that in some cases the simulated peaks may have unusual geometrical properties and do not reflect the real properties of TL peaks. Thereby, estimating the accuracy of the peak fitting by applying on such peaks would be misleading. Two main reasons may lead to unrealistic simulated peaks; the improper selection of the simulation inputs, and performing the TL simulation process via the heating stage only. It has been proved that considering the irradiation and the relaxation stages in the simulation process is crucial. However, there are other cases in which the analytical methods were not able to reveal the real values of the simulated peaks. These cases were successfully resolved using analytical expressions derived from the one trap-one recombination (OTOR) level model and the non-interactive multiple trap system (NMTS) model. A general conclusion can be drawn that the accuracy of the peak fitting method is critically dependent on the TL analytical expressions utilized in this method. The failure of this method in estimating the TL kinetic parameters should be attributed to the TL model equation utilized in fitting process. - Highlights: • Objections against using the TL peak fitting method are discussed. • Improper selection of simulation inputs may lead to non realistic TL peaks. • Considering the irradiation and the relaxation stages in simulation is crucial. • TL expressions could not describe TL peaks with unrealistic geometrical properties. • The accuracy of the peak fitting method depends on the model used in the fitting.

  6. Sex-Based Differences in Knee Kinetics With Anterior Cruciate Ligament Strain on Cadaveric Impact Simulations

    Science.gov (United States)

    Schilaty, Nathan D.; Bates, Nathaniel A.; Nagelli, Christopher; Krych, Aaron J.; Hewett, Timothy E.

    2018-01-01

    Background: Females are at an increased risk of sustaining noncontact knee ligament injuries as compared with their male counterparts. The kinetics that load the anterior cruciate ligament (ACL) are still under dispute in the literature. Purpose/Hypothesis: The purpose of this study was to determine whether there are differences in knee kinetics between the sexes that lead to greater ACL strain in females when similar external loads are applied during a simulated drop vertical jump landing task. It was hypothesized that female limbs would demonstrate significant differences in knee abduction moment that predispose females to ACL injury when compared with males. Study Design: Controlled laboratory study. Methods: Motion analysis data of 67 athletes who performed a drop vertical jump were collected. The kinematic and kinetic data were used to categorize tertiles of relative risk, and these values were input into a cadaveric impact simulator to assess ligamentous loads during the simulated landing task. Uni- and multiaxial load cells and differential variable reluctance transducer strain sensors were utilized to collect kinetic data and maximum ACL strain for analysis. Conditions of external loads applied to the cadaveric limbs were systematically varied and randomized. Data were analyzed with 2-way repeated-measures analysis of variance and the Fisher exact test. Results: Five kinetic parameters were evaluated. Of the 5 kinetic variables, only knee abduction moment (KAM) demonstrated significant differences in females as compared with males (F 1,136 = 4.398, P = .038). When normalized to height and weight, this difference between males and females increased in significance (F 1,136 = 7.155, P = .008). Compared with males, females exhibited a 10.3-N·m increased knee abduction torque at 66 milliseconds postimpact and a 22.3-N·m increased abduction torque at 100 milliseconds postimpact. For loading condition, the condition of “maximum ACL strain” demonstrated a

  7. Kinetic Monte Carlo simulation of growth of Ge quantum dot multilayers with amorphous matrix

    Energy Technology Data Exchange (ETDEWEB)

    Endres, Jan, E-mail: endres.jan@gmail.com; Holý, Václav; Daniš, Stanislav [Charles University, Faculty of Mathematics and Physics (Czech Republic); Buljan, Maja [Ruđer Bošković Institute (Croatia)

    2017-04-15

    Kinetic Monte Carlo method is used to simulate the growth of germanium quantum dot multilayers with amorphous matrix. We modified a model for self-assembled growth of quantum dots in crystalline matrix for the case of the amorphous one. The surface morphology given as hills above the buried dots is the main driving force for the ordering of the quantum dots. In the simulations, we observed a short-range self-ordering in the lateral direction. The ordering in lateral and vertical direction depends strongly on the surface morphology, mostly on the strength how the deposited material replicates previous surfaces.

  8. Kinetic Monte Carlo simulation of formation of microstructures in liquid droplets

    International Nuclear Information System (INIS)

    Block, M; Kunert, R; Schoell, E; Boeck, T; Teubner, Th

    2004-01-01

    We study the deposition of indium droplets on a glass surface and the subsequent formation of silicon microcrystals inside these droplets. Kinetic Monte Carlo methods are used to analyse the influence of growth temperature, flux of incoming particles, surface coverage, and in particular an energy parameter simulating the surface tension, upon the morphology of growth. According to the experimental conditions of crystallization, a temperature gradient and diffusion in spherical droplets are included. The simulations explain the formation of silicon crystal structures in good agreement with the experiment. The dependence of their shape and the conditions of formation on the growth parameters are investigated in detail

  9. Using Equation-Free Computation to Accelerate Network-Free Stochastic Simulation of Chemical Kinetics.

    Science.gov (United States)

    Lin, Yen Ting; Chylek, Lily A; Lemons, Nathan W; Hlavacek, William S

    2018-06-21

    The chemical kinetics of many complex systems can be concisely represented by reaction rules, which can be used to generate reaction events via a kinetic Monte Carlo method that has been termed network-free simulation. Here, we demonstrate accelerated network-free simulation through a novel approach to equation-free computation. In this process, variables are introduced that approximately capture system state. Derivatives of these variables are estimated using short bursts of exact stochastic simulation and finite differencing. The variables are then projected forward in time via a numerical integration scheme, after which a new exact stochastic simulation is initialized and the whole process repeats. The projection step increases efficiency by bypassing the firing of numerous individual reaction events. As we show, the projected variables may be defined as populations of building blocks of chemical species. The maximal number of connected molecules included in these building blocks determines the degree of approximation. Equation-free acceleration of network-free simulation is found to be both accurate and efficient.

  10. SQERTSS: Dynamic rank based throttling of transition probabilities in kinetic Monte Carlo simulations

    International Nuclear Information System (INIS)

    Danielson, Thomas; Sutton, Jonathan E.; Hin, Céline; Virginia Polytechnic Institute and State University; Savara, Aditya

    2017-01-01

    Lattice based Kinetic Monte Carlo (KMC) simulations offer a powerful simulation technique for investigating large reaction networks while retaining spatial configuration information, unlike ordinary differential equations. However, large chemical reaction networks can contain reaction processes with rates spanning multiple orders of magnitude. This can lead to the problem of “KMC stiffness” (similar to stiffness in differential equations), where the computational expense has the potential to be overwhelmed by very short time-steps during KMC simulations, with the simulation spending an inordinate amount of KMC steps / cpu-time simulating fast frivolous processes (FFPs) without progressing the system (reaction network). In order to achieve simulation times that are experimentally relevant or desired for predictions, a dynamic throttling algorithm involving separation of the processes into speed-ranks based on event frequencies has been designed and implemented with the intent of decreasing the probability of FFP events, and increasing the probability of slow process events -- allowing rate limiting events to become more likely to be observed in KMC simulations. This Staggered Quasi-Equilibrium Rank-based Throttling for Steady-state (SQERTSS) algorithm designed for use in achieving and simulating steady-state conditions in KMC simulations. Lastly, as shown in this work, the SQERTSS algorithm also works for transient conditions: the correct configuration space and final state will still be achieved if the required assumptions are not violated, with the caveat that the sizes of the time-steps may be distorted during the transient period.

  11. Monte Carlo simulation of heavy ion induced kinetic electron emission from an Al surface

    CERN Document Server

    Ohya, K

    2002-01-01

    A Monte Carlo simulation is performed in order to study heavy ion induced kinetic electron emission from an Al surface. In the simulation, excitation of conduction band electrons by the projectile ion and recoiling target atoms is treated on the basis of the partial wave expansion method, and the cascade multiplication process of the excited electrons is simulated as well as collision cascade of the recoiling target atoms. Experimental electron yields near conventional threshold energies of heavy ions are simulated by an assumption of a lowering in the apparent surface barrier for the electrons. The present calculation derives components for electron excitations by the projectile ion, the recoiling target atoms and the electron cascades, from the calculated total electron yield. The component from the recoiling target atoms increases with increasing projectile mass, whereas the component from the electron cascade decreases. Although the components from the projectile ion and the electron cascade increase with...

  12. G4-STORK: A Geant4-based Monte Carlo reactor kinetics simulation code

    International Nuclear Information System (INIS)

    Russell, Liam; Buijs, Adriaan; Jonkmans, Guy

    2014-01-01

    Highlights: • G4-STORK is a new, time-dependent, Monte Carlo code for reactor physics applications. • G4-STORK was built by adapting and expanding on the Geant4 Monte Carlo toolkit. • G4-STORK was designed to simulate short-term fluctuations in reactor cores. • G4-STORK is well suited for simulating sub- and supercritical assemblies. • G4-STORK was verified through comparisons with DRAGON and MCNP. - Abstract: In this paper we introduce G4-STORK (Geant4 STOchastic Reactor Kinetics), a new, time-dependent, Monte Carlo particle tracking code for reactor physics applications. G4-STORK was built by adapting and expanding on the Geant4 Monte Carlo toolkit. The toolkit provides the fundamental physics models and particle tracking algorithms that track each particle in space and time. It is a framework for further development (e.g. for projects such as G4-STORK). G4-STORK derives reactor physics parameters (e.g. k eff ) from the continuous evolution of a population of neutrons in space and time in the given simulation geometry. In this paper we detail the major additions to the Geant4 toolkit that were necessary to create G4-STORK. These include a renormalization process that maintains a manageable number of neutrons in the simulation even in very sub- or supercritical systems, scoring processes (e.g. recording fission locations, total neutrons produced and lost, etc.) that allow G4-STORK to calculate the reactor physics parameters, and dynamic simulation geometries that can change over the course of simulation to illicit reactor kinetics responses (e.g. fuel temperature reactivity feedback). The additions are verified through simple simulations and code-to-code comparisons with established reactor physics codes such as DRAGON and MCNP. Additionally, G4-STORK was developed to run a single simulation in parallel over many processors using MPI (Message Passing Interface) pipes

  13. HIDENEK: an implicit particle simulation of kinetic-MHD phenomena in three-dimensional plasmas

    International Nuclear Information System (INIS)

    Tanaka, Motohiko.

    1993-05-01

    An advanced 'kinetic-MHD' simulation method and its applications to plasma physics are given in this lecture. This method is quite suitable for studying strong nonlinear, kinetic processes associated with large space-scale, low-frequency electromagnetic phenomena of plasmas. A full set of the Maxwell equations, and the Newton-Lorentz equations of motion for particle ions and guiding-center electrons are adopted. In order to retain only the low-frequency waves and instabilities, implicit particle-field equations are derived. The present implicit-particle method is proved to reproduce the MHD eigenmodes such as Alfven, magnetosonic and kinetic Alfven waves in a thermally near-equilibrium plasma. In the second part of the lecture, several physics applications are shown. These include not only the growth of the instabilities of beam ions against the background plasmas and helical kink of the current, but they also demonstrate nonlinear results such as pitch-angle scattering of the ions. Recent progress in the simulation of the Kelvin-Helmholtz instability is also presented with a special emphasis on the mixing of plasma particles. (author)

  14. Multi-scale modelling and numerical simulation of electronic kinetic transport

    International Nuclear Information System (INIS)

    Duclous, R.

    2009-11-01

    This research thesis which is at the interface between numerical analysis, plasma physics and applied mathematics, deals with the kinetic modelling and numerical simulations of the electron energy transport and deposition in laser-produced plasmas, having in view the processes of fuel assembly to temperature and density conditions necessary to ignite fusion reactions. After a brief review of the processes at play in the collisional kinetic theory of plasmas, with a focus on basic models and methods to implement, couple and validate them, the author focuses on the collective aspect related to the free-streaming electron transport equation in the non-relativistic limit as well as in the relativistic regime. He discusses the numerical development and analysis of the scheme for the Vlasov-Maxwell system, and the selection of a validation procedure and numerical tests. Then, he investigates more specific aspects of the collective transport: the multi-specie transport, submitted to phase-space discontinuities. Dealing with the multi-scale physics of electron transport with collision source terms, he validates the accuracy of a fast Monte Carlo multi-grid solver for the Fokker-Planck-Landau electron-electron collision operator. He reports realistic simulations for the kinetic electron transport in the frame of the shock ignition scheme, the development and validation of a reduced electron transport angular model. He finally explores the relative importance of the processes involving electron-electron collisions at high energy by means a multi-scale reduced model with relativistic Boltzmann terms

  15. Treatment and kinetic modelling of a simulated dye house effluent by enzymatic catalysis.

    Science.gov (United States)

    Cristóvão, Raquel O; Tavares, Ana P M; Loureiro, José M; Boaventura, Rui A R; Macedo, Eugénia A

    2009-12-01

    Biocatalytic treatment of a synthetic dye house effluent, simulating a textile wastewater containing various reactive dyestuffs (Reactive Yellow 15, Reactive Red 239 and Reactive Black 5) and auxiliary chemicals, was investigated in a batch reactor using a commercial laccase. A high decolourisation (above 86%) was achieved at the maximum wavelength of Reactive Black 5. The decolourisation at the other dyes wavelengths (above 63% for RY15 and around 41% for RR239) and the total decolourisation based on all the visible spectrum (around 55%) were not so good, being somewhat lower than in the case of a mixture of the dyes (above 89% for RB5, 77% for RY15, 68% for RR239 and above 84% for total decolourisation). Even so, these results suggest the applicability of this method to treat textile dyeing wastewaters. Kinetic models were developed to simulate the synthetic effluent decolourisation by commercial laccase. The kinetic constants of the models were estimated by minimizing the difference between the predicted and the experimental time courses. The close correlation between the experimental data and the simulated values seems to demonstrate that the models are able to describe with remarkable accuracy the simulated effluent degradation. Water quality parameters such as TOC, COD, BOD(5) and toxicity were found to be under the maximum permissible discharge limits for textile industries wastewaters.

  16. Kinetic Monte Carlo Simulation of Cation Diffusion in Low-K Ceramics

    Science.gov (United States)

    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.

  17. A hybrid model for coupling kinetic corrections of fusion reactivity to hydrodynamic implosion simulations

    Science.gov (United States)

    Tang, Xian-Zhu; McDevitt, C. J.; Guo, Zehua; Berk, H. L.

    2014-03-01

    Inertial confinement fusion requires an imploded target in which a central hot spot is surrounded by a cold and dense pusher. The hot spot/pusher interface can take complicated shape in three dimensions due to hydrodynamic mix. It is also a transition region where the Knudsen and inverse Knudsen layer effect can significantly modify the fusion reactivity in comparison with the commonly used value evaluated with background Maxwellians. Here, we describe a hybrid model that couples the kinetic correction of fusion reactivity to global hydrodynamic implosion simulations. The key ingredient is a non-perturbative treatment of the tail ions in the interface region where the Gamow ion Knudsen number approaches or surpasses order unity. The accuracy of the coupling scheme is controlled by the precise criteria for matching the non-perturbative kinetic model to perturbative solutions in both configuration space and velocity space.

  18. Coupling Chemical Kinetics and Flashes in Reactive, Thermal and Compositional Reservoir Simulation

    DEFF Research Database (Denmark)

    Kristensen, Morten Rode; Gerritsen, Margot G.; Thomsen, Per Grove

    2007-01-01

    of convergence and error test failures by more than 50% compared to direct integration without the new algorithm. To facilitate the algorithmic development we construct a virtual kinetic cell model. We use implicit one-step ESDIRK (Explicit Singly Diagonal Implicit Runge-Kutta) methods for integration......Phase changes are known to cause convergence problems for integration of stiff kinetics in thermal and compositional reservoir simulations. We propose an algorithm for detection and location of phase changes based on discrete event system theory. The algorithm provides a robust way for handling...... the switching of variables and equations required when the number of phases changes. We extend the method to handle full phase equilibrium described by an equation of state. Experiments show that the new algorithm improves the robustness of the integration process near phase boundaries by lowering the number...

  19. 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.

  20. Monte Carlo simulation for fragment mass and kinetic energy distributions from the neutron-induced fission of 235U

    International Nuclear Information System (INIS)

    Montoya, M.; Rojas, J.; Saettone, E.

    2007-01-01

    The mass and kinetic energy distribution of nuclear fragments from the thermal neutron-induced fission of 235 U have been studied using a Monte Carlo simulation. Besides reproducing the pronounced broadening on the standard deviation of the final fragment kinetic energy distribution (σ e (m)) around the mass number m = 109, our simulation also produces a second broadening around m = 125 that is in agreement with the experimental data obtained by Belhafaf et al. These results are a consequence of the characteristics of the neutron emission, the variation in the primary fragment mean kinetic energy, and the yield as a function of the mass. (Author)

  1. Monte Carlo simulation for fragment mass and kinetic energy distributions from the neutron-induced fission of {sup 235}U

    Energy Technology Data Exchange (ETDEWEB)

    Montoya, M.; Rojas, J. [Instituto Peruano de Energia Nuclear, Av. Canada 1470, Lima 41 (Peru); Saettone, E. [Facultad de Ciencias, Universidad Nacional de lngenieria, Av. Tupac Amaru 210, Apartado 31-139, Lima (Peru)

    2007-07-01

    The mass and kinetic energy distribution of nuclear fragments from the thermal neutron-induced fission of {sup 235}U have been studied using a Monte Carlo simulation. Besides reproducing the pronounced broadening on the standard deviation of the final fragment kinetic energy distribution ({sigma}{sub e}(m)) around the mass number m = 109, our simulation also produces a second broadening around m = 125 that is in agreement with the experimental data obtained by Belhafaf et al. These results are a consequence of the characteristics of the neutron emission, the variation in the primary fragment mean kinetic energy, and the yield as a function of the mass. (Author)

  2. Elbow helical axes of motion are not the same in physiologic and kinetic joint simulators.

    Science.gov (United States)

    Muriuki, Muturi G; Mohagheh-Motlagh, Amin; Smolinski, Patrick J; Miller, Mark Carl

    2012-08-31

    Physiologic and kinetic joint simulators have been widely used for investigations of joint mechanics. The two types of simulator differ in the way joint motion is achieved; through prescribed motions and/or forces in kinetic joint simulators and by tendon loads in physiologic joint simulators. These two testing modalities have produced important insights, as in elucidating the importance of soft tissue structures to joint stability. However, the equivalence of the modalities has not been tested. This study sequentially tested five cadaveric elbows using both a physiologic simulator and a robot/6DOF system. Using position data from markers on the humerus and ulna, we calculated and compared the helical axes of motion of the specimens as the elbows were flexed from full extension. Six step size increments were used in the helical axis calculation. Marker position data at each test's full extension and full flexion point were also used to calculate a datum (overall) helical axis. The angles between the datum axis and step-wise movements were computed and stored. Increasing step size monotonically decreased the variability and the average conical angle encompassing the helical axes; a repeated measures ANOVA using test type (robot or physiologic simulator) and step size found that both type and step caused statistically significant differences (p<0.001). The large changes in helical axis angle observed for small changes in elbow flexion angle, especially in the robot tests, are a caveat for investigators using similar control algorithms. Controllers may need to include increased joint compliance and/or C(1) continuity to reduce variability. Copyright © 2012 Elsevier Ltd. All rights reserved.

  3. {epsilon}-Caprolactam migration from irradiated PA-6 food packaging: kinetic simulation and measurement

    Energy Technology Data Exchange (ETDEWEB)

    Rosa, Faena Machado Leite [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Felix, Juliana; Araujo, Henrique Peres; Monteiro, Magali [UNESP, Araraquara, SP (Brazil). Faculdade de Ciencias Farmaceuticas. Dept. de Alimentos e Nutricao; Padula, Marisa [Instituto de Tecnologia de Alimentos (ITAL), Campinas, SP (Brazil). Centro de Tecnologia de Embalagem; Manzoli, Jose Eduardo [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Universidade Sao Judas Tadeu (USJT), Sao Paulo, SP (Brazil)], E-mail: jmanzoli@ipen.br

    2007-07-01

    Migration of low molecular mass compounds (LMMC), such as monomers and additives, from plastic packaging into food simulants is a very important issue, concerning public health and chemical contamination of foods. Sterilization of food packaging materials with ionizing radiation is considered an alternative to other sterilization methods, but when polymers are irradiated, LMMC may be formed, as radiolysis products. According to the Brazilian legislation, specific migration tests, such as those of LMMC from packaging into simulants, should be carried out at certain temperature and time, depending on the real conditions of contact. In this work, multilayer flexible films with polyamide 6 (PA-6), used for meat foodstuffs, were studied. The {epsilon}-caprolactam (PA-6 monomer) specific migration into acetic acid 3% simulant at 40 deg C during 10 days and at 100 deg C during 30 minutes was performed. The initial monomer level in the irradiated and non irradiated PA-6 films was quantified by high resolution gas chromatography (HRGC). Radiation doses were 3 and 7 kGy. {epsilon}-caprolactam specific migration was carried out only with non irradiated films. The results showed that radiation causes a significant change in the monomer level, up or down, depending on the multilayer film type. The kinetic of the {epsilon}-caprolactam migration at both temperatures, 40 and 100 deg C was clearly explained by the numerical simulation, combining an Arrhenius equation with the Fick's second law, although this kinetic was not experimentally studied. This simulation allowed to predict diffusion parameters estimates, like diffusion coefficients and activation energies of {epsilon}-caprolactam in the films or simulant. (author)

  4. ε-Caprolactam migration from irradiated PA-6 food packaging: kinetic simulation and measurement

    International Nuclear Information System (INIS)

    Rosa, Faena Machado Leite; Felix, Juliana; Araujo, Henrique Peres; Monteiro, Magali

    2007-01-01

    Migration of low molecular mass compounds (LMMC), such as monomers and additives, from plastic packaging into food simulants is a very important issue, concerning public health and chemical contamination of foods. Sterilization of food packaging materials with ionizing radiation is considered an alternative to other sterilization methods, but when polymers are irradiated, LMMC may be formed, as radiolysis products. According to the Brazilian legislation, specific migration tests, such as those of LMMC from packaging into simulants, should be carried out at certain temperature and time, depending on the real conditions of contact. In this work, multilayer flexible films with polyamide 6 (PA-6), used for meat foodstuffs, were studied. The ε-caprolactam (PA-6 monomer) specific migration into acetic acid 3% simulant at 40 deg C during 10 days and at 100 deg C during 30 minutes was performed. The initial monomer level in the irradiated and non irradiated PA-6 films was quantified by high resolution gas chromatography (HRGC). Radiation doses were 3 and 7 kGy. ε-caprolactam specific migration was carried out only with non irradiated films. The results showed that radiation causes a significant change in the monomer level, up or down, depending on the multilayer film type. The kinetic of the ε-caprolactam migration at both temperatures, 40 and 100 deg C was clearly explained by the numerical simulation, combining an Arrhenius equation with the Fick's second law, although this kinetic was not experimentally studied. This simulation allowed to predict diffusion parameters estimates, like diffusion coefficients and activation energies of ε-caprolactam in the films or simulant. (author)

  5. Simulation studies of plasma waves in the electron foreshock: The transition from reactive to kinetic instability

    International Nuclear Information System (INIS)

    Dum, C.T.

    1990-01-01

    The electron beam-plasma instability is analyzed in particle simulation experiments, starting with a beam of small velocity spread. The dispersion relation is solved for snapshots of the actual evolving electron distribution function, rather than for the usual models consisting of Maxwellians. As the beam broadens, the analysis shows a transition from reactive beam modes, with frequencies extending much below the plasma frequency ω e , to kinetic instability of Langmuir waves, ω∼ω e , which is in agreement with the frequencies and growth rates observed in the simulation. Beam evolution is also in agreement with quasi-linear theory, except at the end of the reactive phase when trapping of beam electrons is seen. Although the spectrum temporarily narrows at this stage, there are, in contrast to previous simulations, still many modes present. the system then can proceed to a kinetic phase in which quasi-linear theory is again applicable. This stage is identical with the evolution starting from a gentle broad beam, except that wave levels are several times higher. With higher wave levels, mode coupling effects are also more prominent, but are still unable to prevent plateau formation. In contrast to the Langmuir wave regime, the reactive broadband wave regime lasts only for a relatively short period. In the electron foreshock it could only persist if a narrow beam or a sharp cutoff feature were maintained by continued beam injection and the time-of-flight mechanism

  6. Microscopic distribution functions, structure, and kinetic energy of liquid and solid neon: Quantum Monte Carlo simulations

    International Nuclear Information System (INIS)

    Neumann, Martin; Zoppi, Marco

    2002-01-01

    We have performed extensive path integral Monte Carlo simulations of liquid and solid neon, in order to derive the kinetic energy as well as the single-particle and pair distribution functions of neon atoms in the condensed phases. From the single-particle distribution function n(r) one can derive the momentum distribution and thus obtain an independent estimate of the kinetic energy. The simulations have been carried out using mostly the semiempirical HFD-C2 pair potential by Aziz et al. [R. A. Aziz, W. J. Meath, and A. R. Allnatt, Chem. Phys. 79, 295 (1983)], but, in a few cases, we have also used the Lennard-Jones potential. The differences between the potentials, as measured by the properties investigated, are not very large, especially when compared with the actual precision of the experimental data. The simulation results have been compared with all the experimental information that is available from neutron scattering. The overall agreement with the experiments is very good

  7. Advances in continuum kinetic and gyrokinetic simulations of turbulence on open-field line geometries

    Science.gov (United States)

    Hakim, Ammar; Shi, Eric; Juno, James; Bernard, Tess; Hammett, Greg

    2017-10-01

    For weakly collisional (or collisionless) plasmas, kinetic effects are required to capture the physics of micro-turbulence. We have implemented solvers for kinetic and gyrokinetic equations in the computational plasma physics framework, Gkeyll. We use a version of discontinuous Galerkin scheme that conserves energy exactly. Plasma sheaths are modeled with novel boundary conditions. Positivity of distribution functions is maintained via a reconstruction method, allowing robust simulations that continue to conserve energy even with positivity limiters. We have performed a large number of benchmarks, verifying the accuracy and robustness of our code. We demonstrate the application of our algorithm to two classes of problems (a) Vlasov-Maxwell simulations of turbulence in a magnetized plasma, applicable to space plasmas; (b) Gyrokinetic simulations of turbulence in open-field-line geometries, applicable to laboratory plasmas. Supported by the Max-Planck/Princeton Center for Plasma Physics, the SciDAC Center for the Study of Plasma Microturbulence, and DOE Contract DE-AC02-09CH11466.

  8. Development of a hydro kinetic river turbine with simulation and operational measurement results in comparison

    International Nuclear Information System (INIS)

    Ruopp, A; Ruprecht, A; Riedelbauch, S; Arnaud, G; Hamad, I

    2014-01-01

    The development of a hydro-kinetic prototype was shown including the compound structure, guide vanes, runner blades and a draft tube section with a steeply sloping, short spoiler. The design process of the hydrodynamic layout was split into three major steps. First the compound and the draft tube section was designed and the best operating point was identified using porous media as replacement for the guide vane and runner section (step one). The best operating point and the volume flux as well as the pressure drop was identified and used for the design of the guide vane section and the runner section. Both were designed and simulated independently (step two). In step three, all parts were merged in stationary simulation runs detecting peak power and operational bandwidth. In addition, the full scale demonstrator was installed in August 2010 and measured in the St. Lawrence River in Quebec supporting the average inflow velocity using ADCP (Acoustic Doppler Current Profiler) and the generator power output over the variable rotational speed. Simulation data and measurements are in good agreement. Thus, the presented approach is a suitable way in designing a hydro kinetic turbine

  9. Radionuclide content of simulated and fully radioactive SRLLL waste glasses: comparison of results from ICP-MS, gamma spectrometry and alpha spectrometry

    International Nuclear Information System (INIS)

    Wolf, S.F.; Bates, J.K.

    1995-01-01

    We have measured the transuranic content of two transuranic=doped, simulated waste glasses, using inductively coupled plasma-mass spectrometry (ICP-MS), γ-spectrometry, and α-spectrometry. Average concentrations measured by each technique were within ± 10% of the as-doped concentrations. We also report the transuranic content of three fully radioactive SRL waste glasses that were determined using γ- and α-spectrometry measurements to deconvolute isobaric interferences present in the ICP-MS analyses

  10. Construction of a kinetics model for liquid-solid transitions built from atomistic simulations

    Science.gov (United States)

    Benedict, Lorin; Zepeda-Ruiz, Luis; Haxhimali, Tomorr; Hamel, Sebastien; Sadigh, Babak; Chernov, Alexander; Belof, Jonathan

    We discuss work in progress towards a kinetics model for dynamically-driven liquid-solid transitions built from MD simulations. The growth of solid particles within a liquid is studied for a range of conditions, and careful attention is paid to the construction of an accurate multi-phase (equilibrium) equation of state for the system under consideration, in order to provide a framework upon which the non-equilibrium physics is based. His work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Lawrence Livermore National Security, LLC.

  11. Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein-Ligand Residence Times.

    Science.gov (United States)

    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.

  12. Mathematical simulation of the kinetics of radiation induced hydroxyalkylation of aliphatic saturated alcohols

    International Nuclear Information System (INIS)

    Silaev, M.M.; Bugaenko, L.T.

    1992-01-01

    The paper reports on the development of the kinetics of radiation hydroxymethylation and hydroxypropylation chain processes relating to aliphatic saturated alcohols in the γ-radiolysis of the alcohol-unsaturated compound systems to give 1,2- and 1,4-diols respectively. These processes were simulated mathematically. The kinetic curves computed are in good agreement with the experimental dependences. The kinetic parameters of the processes, including the rate constants for the addition of α-hydroxyalkyl radicals from the saturated alcohols to the double bond of the unsaturated component, viz formaldehyde or 2-propene-1-ol in the systems, were estimated. The constants (in dm 3 /mol.s) for the saturated alcohol-formaldehyde systems incorporating ethanol as the saturated alcohol were found to be (1.5±0.3).10 4 at 413 K and (2.1±0.5).10 4 at 443K; incorporating 1-propanol- (6.0±1.3).10 3 at 413 K; for the saturated alcohol-2-propene-1-ol systems incorporating methanol, ethanol, 1- and 2-propanol-(2.5±0.3).10 4 , (6.5±0.9).10 4 , (2.7±0.4).10 4 and (1.0±0.1).10 5 , respectively, at 433 K. (author)

  13. Numerical simulations of subcritical reactor kinetics in thermal hydraulic transient phases

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, J; Park, W S [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1999-12-31

    A subcritical reactor driven by a linear proton accelerator has been considered as a nuclear waste incinerator at Korea Atomic Energy Research Institute (KAERI). Since the multiplication factor of a subcritical reactor is less than unity, to compensate exponentially decreasing fission neutrons, external neutrons form spallation reactions are essentially required for operating the reactor in its steady state. Furthermore, the profile of accelerator beam currents is very important in controlling a subcritical reactor, because the reactor power varies in accordance to the profile of external neutrons. We have developed a code system to find numerical solutions of reactor kinetics equations, which are the simplest dynamic model for controlling reactors. In a due course of our previous numerical study of point kinetics equations for critical reactors, however, we learned that the same code system can be used in studying dynamic behavior of the subcritical reactor. Our major motivation of this paper is to investigate responses of subcritical reactors for small changes in thermal hydraulic parameters. Building a thermal hydraulic model for the subcritical reactor dynamics, we performed numerical simulations for dynamic responses of the reactor based on point kinetics equations with a source term. Linearizing a set of coupled differential equations for reactor responses, we focus our research interest on dynamic responses of the reactor to variations of the thermal hydraulic parameters in transient phases. 5 refs., 8 figs. (Author)

  14. 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)

  15. Kinetic simulations of neoclassical and anomalous transport processes in helical systems

    International Nuclear Information System (INIS)

    Sugama, Hideo; Watanabe, Tomohiko; Nunami, Masanori; Satake, Shinsuke; Matsuoka, Seikichi; Tanaka, Kenji

    2012-01-01

    Drift kinetic and gyrokinetic theories and simulations are powerful means for quantitative predictions of neoclassical and anomalous transport fluxes in helical systems such as the Large Helical Device (LHD). The δf Monte Carlo particle simulation code, FORTEC-3D, is used to predict radial profiles of the neoclassical particle and heat transport fluxes and the radial electric field in helical systems. The radial electric field profiles in the LHD plasmas are calculated from the ambipolarity condition for the neoclassical particle fluxes obtained by the global simulations using the FORTEC-3D code, in which effects of ion or electron finite orbit widths are included. Gyrokinetic Vlasov simulations using the GKV code verify the theoretical prediction that the neoclassical optimization of helical magnetic configuration enhances the zonal flow generation which leads to the reduction of the turbulent heat diffusivity χ i due to the ion temperature gradient (ITG) turbulence. Comparisons between results for the high ion temperature LHD experiment and the gyrokinetic simulations using the GKV-X code show that the χ i profile and the poloidal wave number spectrum of the density fluctuation obtained from the simulations are in reasonable agreements with the experimental results. It is predicted theoretically and confirmed by the linear GKV simulations that the E × B rotation due to the background radial electric field E r can enhance the zonal-flow response to a given source. Thus, in helical systems, the turbulent transport is linked to the neoclassical transport through E r which is determined from the ambipolar condition for neoclassical particle fluxes and influences the zonal flow generation leading to reduction of the turbulent transport. In order to investigate the E r effect on the regulation of the turbulent transport by the zonal flow generation, the flux-tube bundle model is proposed as a new method for multiscale gyrokinetic simulations. (author)

  16. Self-learning kinetic Monte Carlo simulations of Al diffusion in Mg

    International Nuclear Information System (INIS)

    Nandipati, Giridhar; Govind, Niranjan; Andersen, Amity; Rohatgi, Aashish

    2016-01-01

    Vacancy-mediated diffusion of an Al atom in the pure Mg matrix is studied using the atomistic, on-lattice self-learning kinetic Monte Carlo (SLKMC) method. Activation barriers for vacancy-Mg and vacancy-Al atom exchange processes are calculated on the fly using the climbing image nudged-elastic-band method and binary Mg–Al modified embedded-atom method interatomic potential. Diffusivities of an Al atom obtained from SLKMC simulations show the same behavior as observed in experimental and theoretical studies available in the literature; that is, an Al atom diffuses faster within the basal plane than along the c-axis. Although the effective activation barriers for an Al atom diffusion from SLKMC simulations are close to experimental and theoretical values, the effective prefactors are lower than those obtained from experiments. We present all the possible vacancy-Mg and vacancy-Al atom exchange processes and their activation barriers identified in SLKMC simulations. A simple mapping scheme to map an HCP lattice onto a simple cubic lattice is described, which enables simulation of the HCP lattice using the on-lattice framework. We also present the pattern recognition scheme which is used in SLKMC simulations to identify the local Al atom configuration around a vacancy. (paper)

  17. Extended pattern recognition scheme for self-learning kinetic Monte Carlo simulations

    International Nuclear Information System (INIS)

    Shah, Syed Islamuddin; Nandipati, Giridhar; Kara, Abdelkader; Rahman, Talat S

    2012-01-01

    We report the development of a pattern recognition scheme that takes into account both fcc and hcp adsorption sites in performing self-learning kinetic Monte Carlo (SLKMC-II) simulations on the fcc(111) surface. In this scheme, the local environment of every under-coordinated atom in an island is uniquely identified by grouping fcc sites, hcp sites and top-layer substrate atoms around it into hexagonal rings. As the simulation progresses, all possible processes, including those such as shearing, reptation and concerted gliding, which may involve fcc-fcc, hcp-hcp and fcc-hcp moves are automatically found, and their energetics calculated on the fly. In this article we present the results of applying this new pattern recognition scheme to the self-diffusion of 9-atom islands (M 9 ) on M(111), where M = Cu, Ag or Ni.

  18. 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.)

  19. Kinetic energy of solid and liquid para-hydrogen: a path integral Monte Carlo simulation

    International Nuclear Information System (INIS)

    Zoppi, M.; Neumann, M.

    1992-01-01

    The translational (center of mass) kinetic energy of solid and liquid para-hydrogen have been recently measured by means of Deep Inelastic Neutron Scattering. We have evaluated the same quantity, in similar thermodynamic conditions, by means of Path Integral Monte Carlo computer simulation, modelling the system as composed of a set of spherical molecules interacting through a pairwise additive Lennard-Jones potential. In spite of the crude approximations on the interaction potential, the agreement is excellent. The pressure was also computed by means of the same simulations. This quantity, compared with the equation of state for solid para-hydrogen given by Driessen and Silvera, gives an agreement of a lesser quality and a negative value for the liquid state. We attribute this discrepancy to the limitations of the Lennard-Jones potential. (orig.)

  20. Efficient kinetic method for fluid simulation beyond the Navier-Stokes equation.

    Science.gov (United States)

    Zhang, Raoyang; Shan, Xiaowen; Chen, Hudong

    2006-10-01

    We present a further theoretical extension to the kinetic-theory-based formulation of the lattice Boltzmann method of Shan [J. Fluid Mech. 550, 413 (2006)]. In addition to the higher-order projection of the equilibrium distribution function and a sufficiently accurate Gauss-Hermite quadrature in the original formulation, a regularization procedure is introduced in this paper. This procedure ensures a consistent order of accuracy control over the nonequilibrium contributions in the Galerkin sense. Using this formulation, we construct a specific lattice Boltzmann model that accurately incorporates up to third-order hydrodynamic moments. Numerical evidence demonstrates that the extended model overcomes some major defects existing in conventionally known lattice Boltzmann models, so that fluid flows at finite Knudsen number Kn can be more quantitatively simulated. Results from force-driven Poiseuille flow simulations predict the Knudsen's minimum and the asymptotic behavior of flow flux at large Kn.

  1. Kinetic Monte Carlo simulations of three-dimensional self-assembled quantum dot islands

    International Nuclear Information System (INIS)

    Song Xin; Feng Hao; Liu Yu-Min; Yu Zhong-Yuan; Yin Hao-Zhi

    2014-01-01

    By three-dimensional kinetic Monte Carlo simulations, the effects of the temperature, the flux rate, the total coverage and the interruption time on the distribution and the number of self-assembled InAs/GaAs (001) quantum dot (QD) islands are studied, which shows that a higher temperature, a lower flux rate and a longer growth time correspond to a better island distribution. The relations between the number of islands and the temperature and the flux rate are also successfully simulated. It is observed that for the total coverage lower than 0.5 ML, the number of islands decreases with the temperature increasing and other growth parameters fixed and the number of islands increases with the flux rate increasing when the deposition is lower than 0.6 ML and the other parameters are fixed. (condensed matter: structural, mechanical, and thermal properties)

  2. Modeling Coronal Mass Ejections with the Multi-Scale Fluid-Kinetic Simulation Suite

    International Nuclear Information System (INIS)

    Pogorelov, N. V.; Borovikov, S. N.; Wu, S. T.; Yalim, M. S.; Kryukov, I. A.; Colella, P. C.; Van Straalen, B.

    2017-01-01

    The solar eruptions and interacting solar wind streams are key drivers of geomagnetic storms and various related space weather disturbances that may have hazardous effects on the space-borne and ground-based technological systems as well as on human health. Coronal mass ejections (CMEs) and their interplanetary counterparts, interplanetary CMEs (ICMEs), belong to the strongest disturbances and therefore are of great importance for the space weather predictions. In this paper we show a few examples of how adaptive mesh refinement makes it possible to resolve the complex CME structure and its evolution in time while a CME propagates from the inner boundary to Earth. Simulations are performed with the Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS). (paper)

  3. Fermi-level effects in semiconductor processing: A modeling scheme for atomistic kinetic Monte Carlo simulators

    Science.gov (United States)

    Martin-Bragado, I.; Castrillo, P.; Jaraiz, M.; Pinacho, R.; Rubio, J. E.; Barbolla, J.; Moroz, V.

    2005-09-01

    Atomistic process simulation is expected to play an important role for the development of next generations of integrated circuits. This work describes an approach for modeling electric charge effects in a three-dimensional atomistic kinetic Monte Carlo process simulator. The proposed model has been applied to the diffusion of electrically active boron and arsenic atoms in silicon. Several key aspects of the underlying physical mechanisms are discussed: (i) the use of the local Debye length to smooth out the atomistic point-charge distribution, (ii) algorithms to correctly update the charge state in a physically accurate and computationally efficient way, and (iii) an efficient implementation of the drift of charged particles in an electric field. High-concentration effects such as band-gap narrowing and degenerate statistics are also taken into account. The efficiency, accuracy, and relevance of the model are discussed.

  4. Modeling Taylor series approximations for prompt neutron kinetics with lab view simulations

    International Nuclear Information System (INIS)

    Adzri, E. P.

    2012-09-01

    The reactor point kinetics equations have been subjected to intense research in an effort to find simple yet accurate numerical solutions methods. The equations are very stiff numerically, meaning that there is a wide variation in the decay constants, so that using a particular time step in the numerical solution may provide sufficient accuracy for the group, but not for another. Several solutions techniques have been presented on the point kinetics equations with varying degrees of complexity. These include Power Series Solutions, CORE, PCA, Genapol and Taylor series methods. In this research, algorithms were developed based on the first and second order Taylor series expansion and simulated in LabVIEW to solve the Reactor Point Kinetics equations using block diagram nodes implemented within stacked sequences. The algorithms developed were fast,accurate and simple to code. Several reactivity insertions were used to simulate the change in neutron population with time. The LabVIEW- Taylor series solutions were compared with other solution techniques such as Power Series Solutions, CORE, PCA, Genapol and McMahon and Pierson's Taylor series approximation. The results of LabVIEW-Taylor series technique used by McMahon and Pearson The LabVIEW-implemented techniques were found to agree very well with these other methods. At 1x10 -8 s the neutron population was 1.000220 neutrons / cm 3 , at 1 x 10 -2 s it was 2.007681 neutrons / cm 3 and at 1x10 -1 s it was 2.075317 neutrons / cm 3 ; same results reported by Genapol for a fast reactor, it produced good and accurate results and compared very favorably with other methods found in the literature. Using much smaller time steps to the order or 10 -8 s commensurate with fast reactor parameters also produced very satisfactory results, indicating that the LabVIEW-based Taylor series technique is suitable for simulating the kinetics of fast reactors as well as thermal reactors. Algorithms developed that included second order terms

  5. A parallel interaction potential approach coupled with the immersed boundary method for fully resolved simulations of deformable interfaces and membranes

    Science.gov (United States)

    Spandan, Vamsi; Meschini, Valentina; Ostilla-Mónico, Rodolfo; Lohse, Detlef; Querzoli, Giorgio; de Tullio, Marco D.; Verzicco, Roberto

    2017-11-01

    In this paper we show and discuss how the deformation dynamics of closed liquid-liquid interfaces (for example drops and bubbles) can be replicated with use of a phenomenological interaction potential model. This new approach to simulate liquid-liquid interfaces is based on the fundamental principle of minimum potential energy where the total potential energy depends on the extent of deformation of a spring network distributed on the surface of the immersed drop or bubble. Simulating liquid-liquid interfaces using this model require computing ad-hoc elastic constants which is done through a reverse-engineered approach. The results from our simulations agree very well with previous studies on the deformation of drops in standard flow configurations such as a deforming drop in a shear flow or cross flow. The interaction potential model is highly versatile, computationally efficient and can be easily incorporated into generic single phase fluid solvers to also simulate complex fluid-structure interaction problems. This is shown by simulating flow in the left ventricle of the heart with mechanical and natural mitral valves where the imposed flow, motion of ventricle and valves dynamically govern the behaviour of each other. Results from these simulations are compared with ad-hoc in-house experimental measurements. Finally, we present a simple and easy to implement parallelisation scheme, as high performance computing is unavoidable when studying large scale problems involving several thousands of simultaneously deforming bodies in highly turbulent flows.

  6. Simulation of tungsten erosion and transport near the divertor plate during ELMs by a kinetic method

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Zhenyue; Sang, Chaofeng; Hu, Wanpeng; Du, Hailong; Wang, Dezhen, E-mail: wangdez@dlut.edu.cn

    2016-11-01

    Highlights: • A kinetic method is used to simulate tungsten erosion and transport during ELMs. • The erosion of tungsten plate by different species (deuterium and carbon ions) is shown. • The charge states of sputtered tungsten particles are given statistically. - Abstract: Tungsten (W) is fore seen as one of the most important candidates of the plasma-facing materials (PFM) for future fusion devices, due to its beneficial properties. However, the high-Z characteristic makes it a potential contamination to the core plasma. Divertor is the main component that directly contacts the plasma, therefore, it is very important to understand the erosion of W divertor plate and the corresponding transport of the eroded wall impurity, especially during edge localized modes (ELMs). In this work, a one-dimension-in-space and three-dimensions-in-velocity particle-in-cell code (EPPIC1D) is used to simulate the erosion of W divertor plate, and the transport of eroded W impurity near the divertor plate is studied by a Monte Carlo code. Benefiting from the kinetic simulation, energy/particle flux to the target could be calculated accurately, and the erosion of W plate by different species is simulated during ELMs. The trajectories and distributions of eroded W impurity particles are demonstrated, which shows us a basic idea of how these impurity particles are generated and transported. It is found that C{sup 3+} plays a dominated role on the erosion of W divertor plate during ELMs even when its concentration is low. Both W atoms and ions distribute mainly near the divertor plate, indicating only a very small fraction of W impurity particles could escape from divertor region and penetrate into the core plasma.

  7. Kinetic Monte Carlo Simulation of Oxygen and Cation Diffusion in Yttria-Stabilized Zirconia

    Science.gov (United States)

    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.

  8. Kinetic structures of quasi-perpendicular shocks in global particle-in-cell simulations

    International Nuclear Information System (INIS)

    Peng, Ivy Bo; Markidis, Stefano; Laure, Erwin; Johlander, Andreas; Vaivads, Andris; Khotyaintsev, Yuri; Henri, Pierre; Lapenta, Giovanni

    2015-01-01

    We carried out global Particle-in-Cell simulations of the interaction between the solar wind and a magnetosphere to study the kinetic collisionless physics in super-critical quasi-perpendicular shocks. After an initial simulation transient, a collisionless bow shock forms as a result of the interaction of the solar wind and a planet magnetic dipole. The shock ramp has a thickness of approximately one ion skin depth and is followed by a trailing wave train in the shock downstream. At the downstream edge of the bow shock, whistler waves propagate along the magnetic field lines and the presence of electron cyclotron waves has been identified. A small part of the solar wind ion population is specularly reflected by the shock while a larger part is deflected and heated by the shock. Solar wind ions and electrons are heated in the perpendicular directions. Ions are accelerated in the perpendicular direction in the trailing wave train region. This work is an initial effort to study the electron and ion kinetic effects developed near the bow shock in a realistic magnetic field configuration

  9. Advanced methodology to simulate boiling water reactor transient using coupled thermal-hydraulic/neutron-kinetic codes

    Energy Technology Data Exchange (ETDEWEB)

    Hartmann, Christoph Oliver

    2016-06-13

    Coupled Thermal-hydraulic/Neutron-kinetic (TH/NK) simulations of Boiling Water Reactor transients require well validated and accurate simulation tools. The generation of cross-section (XS) libraries, depending on the individual thermal-hydraulic state parameters, is of paramount importance for coupled simulations. Problem-dependent XS-sets for 3D core simulations are being generated mainly by well validated, fast running commercial and user-friendly lattice codes such as CASMO and HELIOS. In this dissertation a computational route, based on the lattice code SCALE6/TRITON, the cross-section interface GenPMAXS, the best-estimate thermal-hydraulic system code TRACE and the core simulator PARCS, for best-estimate simulations of Boiling Water (BWR) transients has been developed and validated. The computational route has been supplemented by a subsequent uncertainty and sensitivity study based on Monte Carlo sampling and propagation of the uncertainties of input parameters to the output (SUSA code). The analysis of a single BWR fuel assembly depletion problem with PARCS using SCALE/TRITON cross-sections has been shown a good agreement with the results obtained with CASMO cross-section sets. However, to compensate the deficiencies of the interface program GenPMAXS, PYTHON scripts had to be developed to incorporate missing data, as the yields of Iodine, Xenon and Promethium, into the cross-section-data sets (PMAXS-format) generated by GenPMAXS from the SCALE/TRITON output. The results of the depletion analysis of a full BWR core with PARCS have indicated the importance of considering history effects, adequate modeling of the reflector region and the control rods, as the PARCS simulations for depleted fuel and all control rods inserted (ARI) differs significantly at the fuel assembly top and bottom. Systematic investigations with the coupled codes TRACE/PARCS have been performed to analyse the core behaviour at different thermal conditions using nuclear data (XS

  10. Simulation of wind-induced snow transport in alpine terrain using a fully coupled snowpack/atmosphere model

    Science.gov (United States)

    Vionnet, V.; Martin, E.; Masson, V.; Guyomarc'h, G.; Naaim-Bouvet, F.; Prokop, A.; Durand, Y.; Lac, C.

    2013-06-01

    In alpine regions, wind-induced snow transport strongly influences the spatio-temporal evolution of the snow cover throughout the winter season. To gain understanding on the complex processes that drive the redistribution of snow, a new numerical model is developed. It couples directly the detailed snowpack model Crocus with the atmospheric model Meso-NH. Meso-NH/Crocus simulates snow transport in saltation and in turbulent suspension and includes the sublimation of suspended snow particles. A detailed representation of the first meters of the atmosphere allows a fine reproduction of the erosion and deposition process. The coupled model is evaluated against data collected around the experimental site of Col du Lac Blanc (2720 m a.s.l., French Alps). For this purpose, a blowing snow event without concurrent snowfall has been selected and simulated. Results show that the model captures the main structures of atmospheric flow in alpine terrain, the vertical profile of wind speed and the snow particles fluxes near the surface. However, the horizontal resolution of 50 m is found to be insufficient to simulate the location of areas of snow erosion and deposition observed by terrestrial laser scanning. When activated, the sublimation of suspended snow particles causes a reduction in deposition of 5.3%. Total sublimation (surface + blowing snow) is three times higher than surface sublimation in a simulation neglecting blowing snow sublimation.

  11. Simulation of wind-induced snow transport and sublimation in alpine terrain using a fully coupled snowpack/atmosphere model

    Science.gov (United States)

    Vionnet, V.; Martin, E.; Masson, V.; Guyomarc'h, G.; Naaim-Bouvet, F.; Prokop, A.; Durand, Y.; Lac, C.

    2014-03-01

    In alpine regions, wind-induced snow transport strongly influences the spatio-temporal evolution of the snow cover throughout the winter season. To gain understanding on the complex processes that drive the redistribution of snow, a new numerical model is developed. It directly couples the detailed snowpack model Crocus with the atmospheric model Meso-NH. Meso-NH/Crocus simulates snow transport in saltation and in turbulent suspension and includes the sublimation of suspended snow particles. The coupled model is evaluated against data collected around the experimental site of Col du Lac Blanc (2720 m a.s.l., French Alps). First, 1-D simulations show that a detailed representation of the first metres of the atmosphere is required to reproduce strong gradients of blowing snow concentration and compute mass exchange between the snowpack and the atmosphere. Secondly, 3-D simulations of a blowing snow event without concurrent snowfall have been carried out. Results show that the model captures the main structures of atmospheric flow in alpine terrain. However, at 50 m grid spacing, the model reproduces only the patterns of snow erosion and deposition at the ridge scale and misses smaller scale patterns observed by terrestrial laser scanning. When activated, the sublimation of suspended snow particles causes a reduction of deposited snow mass of 5.3% over the calculation domain. Total sublimation (surface + blowing snow) is three times higher than surface sublimation in a simulation neglecting blowing snow sublimation.

  12. Kinetic plasma simulation of ion beam extraction from an ECR ion source

    International Nuclear Information System (INIS)

    Elliott, S.M.; White, E.K.; Simkin, J.

    2012-01-01

    Designing optimized ECR (electron cyclotron resonance) ion beam sources can be streamlined by the accurate simulation of beam optical properties in order to predict ion extraction behavior. The complexity of these models, however, can make PIC-based simulations time-consuming. In this paper, we first describe a simple kinetic plasma finite element simulation of extraction of a proton beam from a permanent magnet hexapole ECR ion source. Second, we analyze the influence of secondary electrons generated by ion collisions in the residual gas on the space charge of a proton beam of a dual-solenoid ECR ion source. The finite element method (FEM) offers a fast modeling environment, allowing analysis of ion beam behavior under conditions of varying current density, electrode potential, and gas pressure. The new version of SCALA/TOSCA v14 permits the making of simulations in tens of minutes to a few hours on standard computer platforms without the need of particle-in-cell methods. The paper is followed by the slides of the presentation. (authors)

  13. Three-dimensional Mesoscale Simulations of Detonation Initiation in Energetic Materials with Density-based Kinetics

    Science.gov (United States)

    Jackson, Thomas; Jost, A. M.; Zhang, Ju; Sridharan, P.; Amadio, G.

    2017-06-01

    In this work we present three-dimensional mesoscale simulations of detonation initiation in energetic materials. We solve the reactive Euler equations, with the energy equation augmented by a power deposition term. The reaction rate at the mesoscale is modelled using a density-based kinetics scheme, adapted from standard Ignition and Growth models. The deposition term is based on previous results of simulations of pore collapse at the microscale, modelled at the mesoscale as hot-spots. We carry out three-dimensional mesoscale simulations of random packs of HMX crystals in a binder, and show that the transition between no-detonation and detonation depends on the number density of the hot-spots, the initial radius of the hot-spot, the post-shock pressure of an imposed shock, and the amplitude of the power deposition term. The trends of transition at lower pressure of the imposed shock for larger number density of pore observed in experiments is reproduced. Initial attempts to improve the agreement between the simulation and experiments through calibration of various parameters will also be made.

  14. Introducing ab initio based neural networks for transition-rate prediction in kinetic Monte Carlo simulations

    Science.gov (United States)

    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.

  15. Dissipative dynamics with the corrected propagator method. Numerical comparison between fully quantum and mixed quantum/classical simulations

    International Nuclear Information System (INIS)

    Gelman, David; Schwartz, Steven D.

    2010-01-01

    The recently developed quantum-classical method has been applied to the study of dissipative dynamics in multidimensional systems. The method is designed to treat many-body systems consisting of a low dimensional quantum part coupled to a classical bath. Assuming the approximate zeroth order evolution rule, the corrections to the quantum propagator are defined in terms of the total Hamiltonian and the zeroth order propagator. Then the corrections are taken to the classical limit by introducing the frozen Gaussian approximation for the bath degrees of freedom. The evolution of the primary part is governed by the corrected propagator yielding the exact quantum dynamics. The method has been tested on two model systems coupled to a harmonic bath: (i) an anharmonic (Morse) oscillator and (ii) a double-well potential. The simulations have been performed at zero temperature. The results have been compared to the exact quantum simulations using the surrogate Hamiltonian approach.

  16. Coupled lattice Boltzmann method for numerical simulations of fully coupled heart and torso bidomain system in electrocardiology

    OpenAIRE

    Corre , Samuel; Belmiloudi , Aziz

    2016-01-01

    International audience; In this work, a modified coupling Lattice Boltzmann Model (LBM) in simulation of cardiac electrophysiology is developed in order to capture the detailed activities of macro- to micro-scale transport processes. The propagation of electrical activity in the human heart through torso is mathematically modeled by bidomain type systems. As transmembrane potential evolves, we take into account domain anisotropical properties using intracellular and extracellular conductivity...

  17. GPU accelerated fully space and time resolved numerical simulations of self-focusing laser beams in SBS-active media

    Energy Technology Data Exchange (ETDEWEB)

    Mauger, Sarah; Colin de Verdière, Guillaume [CEA-DAM, DIF, 91297 Arpajon (France); Bergé, Luc, E-mail: luc.berge@cea.fr [CEA-DAM, DIF, 91297 Arpajon (France); Skupin, Stefan [Max Planck Institute for the Physics of Complex Systems, 01187 Dresden (Germany); Friedrich Schiller University, Institute of Condensed Matter Theory and Optics, 07743 Jena (Germany)

    2013-02-15

    A computer cluster equipped with Graphics Processing Units (GPUs) is used for simulating nonlinear optical wave packets undergoing Kerr self-focusing and stimulated Brillouin scattering in fused silica. We first recall the model equations in full (3+1) dimensions. These consist of two coupled nonlinear Schrödinger equations for counterpropagating optical beams closed with a source equation for light-induced acoustic waves seeded by thermal noise. Compared with simulations on a conventional cluster of Central Processing Units (CPUs), GPU-based computations allow us to use a significant (16 times) larger number of mesh points within similar computation times. Reciprocally, simulations employing the same number of mesh points are between 3 and 20 times faster on GPUs than on the same number of classical CPUs. Performance speedups close to 45 are reported for isolated functions evaluating, e.g., the optical nonlinearities. Since the field intensities may reach the ionization threshold of silica, the action of a defocusing electron plasma is also addressed.

  18. GPU accelerated fully space and time resolved numerical simulations of self-focusing laser beams in SBS-active media

    International Nuclear Information System (INIS)

    Mauger, Sarah; Colin de Verdière, Guillaume; Bergé, Luc; Skupin, Stefan

    2013-01-01

    A computer cluster equipped with Graphics Processing Units (GPUs) is used for simulating nonlinear optical wave packets undergoing Kerr self-focusing and stimulated Brillouin scattering in fused silica. We first recall the model equations in full (3+1) dimensions. These consist of two coupled nonlinear Schrödinger equations for counterpropagating optical beams closed with a source equation for light-induced acoustic waves seeded by thermal noise. Compared with simulations on a conventional cluster of Central Processing Units (CPUs), GPU-based computations allow us to use a significant (16 times) larger number of mesh points within similar computation times. Reciprocally, simulations employing the same number of mesh points are between 3 and 20 times faster on GPUs than on the same number of classical CPUs. Performance speedups close to 45 are reported for isolated functions evaluating, e.g., the optical nonlinearities. Since the field intensities may reach the ionization threshold of silica, the action of a defocusing electron plasma is also addressed

  19. vECTlab-A fully integrated multi-modality Monte Carlo simulation framework for the radiological imaging sciences

    International Nuclear Information System (INIS)

    Peter, Joerg; Semmler, Wolfhard

    2007-01-01

    Alongside and in part motivated by recent advances in molecular diagnostics, the development of dual-modality instruments for patient and dedicated small animal imaging has gained attention by diverse research groups. The desire for such systems is high not only to link molecular or functional information with the anatomical structures, but also for detecting multiple molecular events simultaneously at shorter total acquisition times. While PET and SPECT have been integrated successfully with X-ray CT, the advance of optical imaging approaches (OT) and the integration thereof into existing modalities carry a high application potential, particularly for imaging small animals. A multi-modality Monte Carlo (MC) simulation approach at present has been developed that is able to trace high-energy (keV) as well as optical (eV) photons concurrently within identical phantom representation models. We show that the involved two approaches for ray-tracing keV and eV photons can be integrated into a unique simulation framework which enables both photon classes to be propagated through various geometry models representing both phantoms and scanners. The main advantage of such integrated framework for our specific application is the investigation of novel tomographic multi-modality instrumentation intended for in vivo small animal imaging through time-resolved MC simulation upon identical phantom geometries. Design examples are provided for recently proposed SPECT-OT and PET-OT imaging systems

  20. Thermal behaviour of pressure tube under fully and partially voided heating conditions using 19 pin fuel element simulator

    International Nuclear Information System (INIS)

    Yadav, Ashwini K.; Kumar, Ravi; Gupta, Akhilesh; Chatterjee, B.; Mukhopadhya, D.; Lele, H.G.

    2011-01-01

    In a nuclear reactor temperature can rise drastically during LOCA due to failure of heat transportation system and subsequently leads to mechanical deformations like sagging, ballooning and breaching of pressure tube. To understand the phenomenon an experiment has been carried out using 19 pin fuel element simulator. Main purpose of the experiment was to trace temperature profiles over the pressure tube, calandria tube and clad tubes of 220 MWe Indian Pressurised Heavy Water Reactor (IPHWR). The symmetrical heating of pressure tube of 1 m length was done through resistance heating of 19 pins under 13.5 kW power using a rectifier and the variation of temperatures over the circumference of pressure tube (PT), calandria tube (CT) and clad tubes were measured. The sagging of pressure tube was initiated at 460 deg C temperature and highest temperature attained was 650 deg C. The highest temperature attained by clad tubes was 680 deg C (over outer ring) and heat is dissipated to calandria vessel mainly due to radiation and natural convection. Again to simulate partially voided conditions, asymmetrical heating of pressure was carried out by injecting 8 kW power to upper 8 pins of fuel simulator. A maximum temperature difference of 295 deg C was observed over the circumference of pressure tube which highlights the magnitude of thermal stresses and its role in breaching of pressure tube under partially voided conditions. Integrity of pressure tube was retained during both symmetrical and asymmetrical heatup conditions. (author)

  1. Wave-Kinetic Simulations of the Nonlinear Generation of Electromagnetic VLF Waves through Velocity Ring Instabilities

    Science.gov (United States)

    Ganguli, G.; Crabtree, C. E.; Rudakov, L.; Mithaiwala, M.

    2014-12-01

    Velocity ring instabilities are a common naturally occuring magnetospheric phenomenon that can also be generated by man made ionospheric experiments. These instabilities are known to generate lower-hybrid waves, which generally cannot propagte out of the source region. However, nonlinear wave physics can convert these linearly driven electrostatic lower-hybrid waves into electromagnetic waves that can escape the source region. These nonlinearly generated waves can be an important source of VLF turbulence that controls the trapped electron lifetime in the radiation belts. We develop numerical solutions to the wave-kinetic equation in a periodic box including the effects of nonlinear (NL) scattering (nonlinear Landau damping) of Lower-hybrid waves giving the evolution of the wave-spectra in wavenumber space. Simultaneously we solve the particle diffusion equation of both the background plasma particles and the ring ions, due to both linear and nonlinear Landau resonances. At initial times for cold ring ions, an electrostatic beam mode is excited, while the kinetic mode is stable. As the instability progresses the ring ions heat, the beam mode is stabilized, and the kinetic mode destabilizes. When the amplitude of the waves becomes sufficient the lower-hybrid waves are scattered (by either nearly unmagnetized ions or magnetized electrons) into electromagnetic magnetosonic waves [Ganguli et al 2010]. The effect of NL scattering is to limit the amplitude of the waves, slowing down the quasilinear relaxation time and ultimately allowing more energy from the ring to be liberated into waves [Mithaiwala et al. 2011]. The effects of convection out of the instability region are modeled, additionally limiting the amplitude of the waves, allowing further energy to be liberated from the ring [Scales et al., 2012]. Results are compared to recent 3D PIC simulations [Winske and Duaghton 2012].

  2. Benchmark of the local drift-kinetic models for neoclassical transport simulation in helical plasmas

    Science.gov (United States)

    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.

  3. Analyzing the Molecular Kinetics of Water Spreading on Hydrophobic Surfaces via Molecular Dynamics Simulation.

    Science.gov (United States)

    Zhao, Lei; Cheng, Jiangtao

    2017-09-07

    In this paper, we report molecular kinetic analyses of water spreading on hydrophobic surfaces via molecular dynamics simulation. The hydrophobic surfaces are composed of amorphous polytetrafluoroethylene (PTFE) with a static contact angle of ~112.4° for water. On the basis of the molecular kinetic theory (MKT), the influences of both viscous damping and solid-liquid retarding were analyzed in evaluating contact line friction, which characterizes the frictional force on the contact line. The unit displacement length on PTFE was estimated to be ~0.621 nm and is ~4 times as long as the bond length of C-C backbone. The static friction coefficient was found to be ~[Formula: see text] Pa·s, which is on the same order of magnitude as the dynamic viscosity of water, and increases with the droplet size. A nondimensional number defined by the ratio of the standard deviation of wetting velocity to the characteristic wetting velocity was put forward to signify the strength of the inherent contact line fluctuation and unveil the mechanism of enhanced energy dissipation in nanoscale, whereas such effect would become insignificant in macroscale. Moreover, regarding a liquid droplet on hydrophobic or superhydrophobic surfaces, an approximate solution to the base radius development was derived by an asymptotic expansion approach.

  4. Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations.

    Science.gov (United States)

    Casasnovas, Rodrigo; Limongelli, Vittorio; Tiwary, Pratyush; Carloni, Paolo; Parrinello, Michele

    2017-04-05

    Understanding the structural and energetic requisites of ligand binding toward its molecular target is of paramount relevance in drug design. In recent years, atomistic free energy calculations have proven to be a valid tool to complement experiments in characterizing the thermodynamic and kinetic properties of protein/ligand interaction. Here, we investigate, through a recently developed metadynamics-based protocol, the unbinding mechanism of an inhibitor of the pharmacologically relevant target p38 MAP kinase. We provide a thorough description of the ligand unbinding pathway identifying the most stable binding mode and other thermodynamically relevant poses. From our simulations, we estimated the unbinding rate as k off = 0.020 ± 0.011 s -1 . This is in good agreement with the experimental value (k off = 0.14 s -1 ). Next, we developed a Markov state model that allowed identifying the rate-limiting step of the ligand unbinding process. Our calculations further show that the solvation of the ligand and that of the active site play crucial roles in the unbinding process. This study paves the way to investigations on the unbinding dynamics of more complex p38 inhibitors and other pharmacologically relevant inhibitors in general, demonstrating that metadynamics can be a powerful tool in designing new drugs with engineered binding/unbinding kinetics.

  5. Thermodynamic modeling and kinetics simulation of precipitate phases in AISI 316 stainless steels

    International Nuclear Information System (INIS)

    Yang, Y.; Busby, J.T.

    2014-01-01

    This work aims at utilizing modern computational microstructural modeling tools to accelerate the understanding of phase stability in austenitic steels under extended thermal aging. Using the CALPHAD approach, a thermodynamic database OCTANT (ORNL Computational Thermodynamics for Applied Nuclear Technology), including elements of Fe, C, Cr, Ni, Mn, Mo, Si, and Ti, has been developed with a focus on reliable thermodynamic modeling of precipitate phases in AISI 316 austenitic stainless steels. The thermodynamic database was validated by comparing the calculated results with experimental data from commercial 316 austenitic steels. The developed computational thermodynamics was then coupled with precipitation kinetics simulation to understand the temporal evolution of precipitates in austenitic steels under long-term thermal aging (up to 600,000 h) at a temperature regime from 300 to 900 °C. This study discusses the effect of dislocation density and difusion coefficients on the precipitation kinetics at low temperatures, which shed a light on investigating the phase stability and transformation in austenitic steels used in light water reactors

  6. Monte Carlo simulation of kinetic electron emission from metal due to impact of heavy ions

    International Nuclear Information System (INIS)

    Kawata, J.; Ohya, K.

    1999-01-01

    A Monte Carlo simulation is performed for study of the dependence of kinetic electron emission on nuclear charge of projectile Z 1 , using the nonlinear response theory with the density-functional (DF) formalism to calculate electron excitation cross section. The kinetic yield, energy distribution, excitation depth distribution and emission statistics of emitted electrons showed clear Z 1 oscillations, however, the Z 1 oscillations of them are different from that of the inelastic stopping power, in particular for high Z 1 , due to large elastic energy loss of the ions and secondary cascade process of primary excited electrons within the solid. For high Z 1 , the linear relationship does not exist between them and the inelastic stopping power, although they are closely related to it. The emission of high-energy primary electrons excited by the ion within shallow depth without experiencing the secondary cascade process, results in the Z 1 dependence in the energy distribution, excitation depth distribution and emission statistics of emitted electrons

  7. Artificial intelligence applied to atomistic kinetic Monte Carlo simulations in Fe-Cu alloys

    Energy Technology Data Exchange (ETDEWEB)

    Djurabekova, F.G. [Reactor Materials Research Unit, SCK-CEN, Boeretang 200, B-2400 Mol (Belgium); Domingos, R. [Reactor Materials Research Unit, SCK-CEN, Boeretang 200, B-2400 Mol (Belgium); Cerchiara, G. [Department of Nuclear and Production Engineering, University of Pisa (Italy); Castin, N. [Catholic University of Louvain-la-Neuve (Belgium); Vincent, E. [LMPGM UMR-8517, University of Lille I, Villeneuve d' Ascq (France); Malerba, L. [Reactor Materials Research Unit, SCK-CEN, Boeretang 200, B-2400 Mol (Belgium)]. E-mail: lmalerba@sckcen.be

    2007-02-15

    Vacancy migration energies as functions of the local atomic configuration (LAC) in Fe-Cu alloys have been systematically tabulated using an appropriate interatomic potential for the alloy of interest. Subsets of these tabulations have been used to train an artificial neural network (ANN) to predict all vacancy migration energies depending on the LAC. The error in the prediction of the ANN has been evaluated by a fuzzy logic system (FLS), allowing a feedback to be introduced for further training, to improve the ANN prediction. This artificial intelligence (AI) system is used to develop a novel approach to atomistic kinetic Monte Carlo (AKMC) simulations, aimed at providing a better description of the kinetic path followed by the system through diffusion of solute atoms in the alloy via vacancy mechanism. Fe-Cu has been chosen because of the importance of Cu precipitation in Fe in connection with the embrittlement of reactor pressure vessels of existing nuclear power plants. In this paper the method is described in some detail and the first results of its application are presented and briefly discussed.

  8. Artificial intelligence applied to atomistic kinetic Monte Carlo simulations in Fe-Cu alloys

    International Nuclear Information System (INIS)

    Djurabekova, F.G.; Domingos, R.; Cerchiara, G.; Castin, N.; Vincent, E.; Malerba, L.

    2007-01-01

    Vacancy migration energies as functions of the local atomic configuration (LAC) in Fe-Cu alloys have been systematically tabulated using an appropriate interatomic potential for the alloy of interest. Subsets of these tabulations have been used to train an artificial neural network (ANN) to predict all vacancy migration energies depending on the LAC. The error in the prediction of the ANN has been evaluated by a fuzzy logic system (FLS), allowing a feedback to be introduced for further training, to improve the ANN prediction. This artificial intelligence (AI) system is used to develop a novel approach to atomistic kinetic Monte Carlo (AKMC) simulations, aimed at providing a better description of the kinetic path followed by the system through diffusion of solute atoms in the alloy via vacancy mechanism. Fe-Cu has been chosen because of the importance of Cu precipitation in Fe in connection with the embrittlement of reactor pressure vessels of existing nuclear power plants. In this paper the method is described in some detail and the first results of its application are presented and briefly discussed

  9. Status of the development of a fully integrated code system for the simulation of high temperature reactor cores

    Energy Technology Data Exchange (ETDEWEB)

    Kasselmann, Stefan, E-mail: s.kasselmann@fz-juelich.de [Institute of Energy and Climate Research, Nuclear Waste Management and Reactor Safety (IEK-6), Forschungszentrum Jülich GmbH, 52425 Jülich (Germany); Druska, Claudia [Institute of Energy and Climate Research, Nuclear Waste Management and Reactor Safety (IEK-6), Forschungszentrum Jülich GmbH, 52425 Jülich (Germany); Herber, Stefan [Institute of Energy and Climate Research, Nuclear Waste Management and Reactor Safety (IEK-6), Forschungszentrum Jülich GmbH, 52425 Jülich (Germany); Lehrstuhl für Reaktorsicherheit und -technik, RWTH Aachen, 52062 Aachen (Germany); Jühe, Stephan [Lehrstuhl für Reaktorsicherheit und -technik, RWTH Aachen, 52062 Aachen (Germany); Keller, Florian; Lambertz, Daniela; Li, Jingjing; Scholthaus, Sarah; Shi, Dunfu [Institute of Energy and Climate Research, Nuclear Waste Management and Reactor Safety (IEK-6), Forschungszentrum Jülich GmbH, 52425 Jülich (Germany); Xhonneux, Andre; Allelein, Hans-Josef [Institute of Energy and Climate Research, Nuclear Waste Management and Reactor Safety (IEK-6), Forschungszentrum Jülich GmbH, 52425 Jülich (Germany); Lehrstuhl für Reaktorsicherheit und -technik, RWTH Aachen, 52062 Aachen (Germany)

    2014-05-01

    The HTR code package (HCP) is a new code system, which couples a variety of stand-alone codes for the simulation of different aspects of HTR. HCP will allow the steady-state and transient operating conditions of a 3D reactor core to be simulated including new features such as spatially resolved fission product release calculations or production and transport of graphite dust. For this code the latest programming techniques and standards are applied. As a first step an object-oriented data model was developed which features a high level of readability because it is based on problem-specific data types like Nuclide, Reaction, ReactionHandler, CrossSectionSet, etc. Those classes help to encapsulate and therefore hide specific implementations, which are not relevant with respect to physics. HCP will make use of one consistent data library for which an automatic generation tool was developed. The new data library consists of decay information, cross sections, fission yields, scattering matrices etc. for all available nuclides (e.g. ENDF/B-VII.1). The data can be stored in different formats such as binary, ASCII or XML. The new burn up code TNT (Topological Nuclide Transmutation) applies graph theory to represent nuclide chains and to minimize the calculation effort when solving the burn up equations. New features are the use of energy-dependent fission yields or the calculation of thermal power for decay, fission and capture reactions. With STACY (source term analysis code system) the fission product release for steady state as well as accident scenarios can be simulated for each fuel batch. For a full-core release calculation several thousand fuel elements are tracked while passing through the core. This models the stochastic behavior of a pebble bed in a realistic manner. In this paper we report on the current status of the HCP and present first results, which prove the applicability of the selected approach.

  10. Explicit and implicit springback simulation in sheet metal forming using fully coupled ductile damage and distortional hardening model

    Science.gov (United States)

    Yetna n'jock, M.; Houssem, B.; Labergere, C.; Saanouni, K.; Zhenming, Y.

    2018-05-01

    The springback is an important phenomenon which accompanies the forming of metallic sheets especially for high strength materials. A quantitative prediction of springback becomes very important for newly developed material with high mechanical characteristics. In this work, a numerical methodology is developed to quantify this undesirable phenomenon. This methodoly is based on the use of both explicit and implicit finite element solvers of Abaqus®. The most important ingredient of this methodology consists on the use of highly predictive mechanical model. A thermodynamically-consistent, non-associative and fully anisotropic elastoplastic constitutive model strongly coupled with isotropic ductile damage and accounting for distortional hardening is then used. An algorithm for local integration of the complete set of the constitutive equations is developed. This algorithm considers the rotated frame formulation (RFF) to ensure the incremental objectivity of the model in the framework of finite strains. This algorithm is implemented in both explicit (Abaqus/Explicit®) and implicit (Abaqus/Standard®) solvers of Abaqus® through the users routine VUMAT and UMAT respectively. The implicit solver of Abaqus® has been used to study spingback as it is generally a quasi-static unloading. In order to compare the methods `efficiency, the explicit method (Dynamic Relaxation Method) proposed by Rayleigh has been also used for springback prediction. The results obtained within U draw/bending benchmark are studied, discussed and compared with experimental results as reference. Finally, the purpose of this work is to evaluate the reliability of different methods predict efficiently springback in sheet metal forming.

  11. Kinetic Monte Carlo simulation of nanoparticle film formation via nanocolloid drying

    Science.gov (United States)

    Kameya, Yuki

    2017-06-01

    A kinetic Monte Carlo simulation of nanoparticle film formation via nanocolloid drying is presented. The proposed two-dimensional model addresses the dynamics of nanoparticles in the vertical plane of a drying nanocolloid film. The gas-liquid interface movement due to solvent evaporation was controlled by a time-dependent chemical potential, and the resultant particle dynamics including Brownian diffusion and aggregate growth were calculated. Simulations were performed at various Peclet numbers defined based on the rate ratio of solvent evaporation and nanoparticle diffusion. At high Peclet numbers, nanoparticles accumulated at the top layer of the liquid film and eventually formed a skin layer, causing the formation of a particulate film with a densely packed structure. At low Peclet numbers, enhanced particle diffusion led to significant particle aggregation in the bulk colloid, and the resulting film structure became highly porous. The simulated results showed some typical characteristics of a drying nanocolloid that had been reported experimentally. Finally, the potential of the model as well as the remaining challenges are discussed.

  12. Kinetic turbulence simulations at extreme scale on leadership-class systems

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Bei [Princeton Univ., Princeton, NJ (United States); Ethier, Stephane [Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Tang, William [Princeton Univ., Princeton, NJ (United States); Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States); Williams, Timothy [Argonne National Lab. (ANL), Argonne, IL (United States); Ibrahim, Khaled Z. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Madduri, Kamesh [The Pennsylvania State Univ., University Park, PA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Williams, Samuel [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Oliker, Leonid [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2013-01-01

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

  13. Kinetic Simulation of Fast Electron Transport with Ionization Effects and Ion Acceleration

    International Nuclear Information System (INIS)

    Robinson, A. P. L.; Bell, A. R.; Kingham, R. J.

    2005-01-01

    The generation of relativistic electrons and multi-MeV ions is central to ultra intense (> 1018Wcm-2) laser-solid interactions. The production of energetic particles by lasers has a number of potential applications ranging from Fast Ignition ICF to medicine. In terms of the relativistic (fast) electrons the areas of interest can be divided into three areas. Firstly there is the absorption of laser energy into fast electrons and MeV ions. Secondly there is the transport of fast electrons through the solid target. Finally there is a transduction stage, where the fast electron energy is imparted. This may range from being the electrostatic acceleration of ions at a plasma-vacuum interface, to the heating of a compressed core (as in Fast Ignitor ICF).We have used kinetic simulation codes to study the transport stage and electrostatic ion acceleration. (Author)

  14. A new model of 18F-fluoride kinetics in humans. Simulation by analogue computer

    International Nuclear Information System (INIS)

    Charkes, N.D.; Philips, C.M.

    1977-01-01

    The authors have developed a 5-compartment model of short-term fluoride bone kinetics in adult humans which fits published observations made on plasma concentration, bone uptake and urinary excretion. The compartments are physiologically meaningful. When changes were simulated in systemic blood flow, a logarithmic relationship was found between early bone uptake and flow over a limited range of flows, but no simple relationship 1-2 hours after injection, when scans are usually made. Bone appears to behave as if it were almost saturated with fluoride at that time. The authors' observations are at variance with certain of the theoretical requirements for measuring skeletal blood flow by the extraction method and suggest that measurements made in the past may have been erroneous. (author)

  15. Nonlinear simulation of magnetic reconnection with a drift kinetic electron model

    International Nuclear Information System (INIS)

    Zwingmann, W.; Ottaviani, M.

    2004-01-01

    The process of reconnection allows for a change of magnetic topology inside a plasma. It is an important process for eruptive phenomena in astrophysical plasma, and the sawtooth relaxation in laboratory plasma close to thermonuclear conditions. The sawtooth relaxation is associated with the collisionless electron tearing instability, caused by the electron inertia. A thorough treatment therefore requires a kinetic model for the electron dynamics. In this contribution, we report on the numerical simulation of the electron tearing instability by solving the Vlasov equation directly. The results confirm results of an early paper on the same subject, and extends them to smaller values of the collision skin depth d e = 0.25. Our results suggest a faster than exponential growth in the early nonlinear phase of the instability. We observe as well an asymmetry of the resulting fields. It seems, however, that the field structure becomes closer to the fluid case for small values of d e

  16. Investigation of Au/Au(100) film growth with energetic deposition by kinetic Monte Carlo simulation

    International Nuclear Information System (INIS)

    Zhang Qingyu; Ma Tengcai; Pan Zhengying; Tang Jiayong

    2000-01-01

    The Au/Au(100) epitaxial growth with energetic deposition was simulated by using kinetic Monte Carlo method. The influences of energetic atoms on morphology and atomistic processes in the early stage of film growth were investigated. The reentrant layer-by-layer growth was observed in the temperature range of 450 K to 100 K. The authors found the energetic atoms can promote the nucleation and island growth in the early stages of film growth and enhance the smoothness of film surface at temperatures of film growth in 3-dimensional mode and in quasi-two-dimensional mode. The atomistic mechanism that promotes the nucleation and island growth and enhances the smoothness of film surface is discussed

  17. On the kinematic criterion for the inception of breaking in surface gravity waves: Fully nonlinear numerical simulations and experimental verification

    Science.gov (United States)

    Khait, A.; Shemer, L.

    2018-05-01

    The evolution of unidirectional wave trains containing a wave that gradually becomes steep is evaluated experimentally and numerically using the Boundary Element Method (BEM). The boundary conditions for the nonlinear numerical simulations corresponded to the actual movements of the wavemaker paddle as recorded in the physical experiments, allowing direct comparison between the measured in experiments' characteristics of the wave train and the numerical predictions. The high level of qualitative and quantitative agreement between the measurements and simulations validated the kinematic criterion for the inception of breaking and the location of the spilling breaker, on the basis of the BEM computations and associated experiments. The breaking inception is associated with the fluid particle at the crest of the steep wave that has been accelerated to match and surpass the crest velocity. The previously observed significant slow-down of the crest while approaching breaking is verified numerically; both narrow-/broad-banded wave trains are considered. Finally, the relative importance of linear and nonlinear contributions is analyzed.

  18. An Immersed Boundary - Adaptive Mesh Refinement solver (IB-AMR) for high fidelity fully resolved wind turbine simulations

    Science.gov (United States)

    Angelidis, Dionysios; Sotiropoulos, Fotis

    2015-11-01

    The geometrical details of wind turbines determine the structure of the turbulence in the near and far wake and should be taken in account when performing high fidelity calculations. Multi-resolution simulations coupled with an immersed boundary method constitutes a powerful framework for high-fidelity calculations past wind farms located over complex terrains. We develop a 3D Immersed-Boundary Adaptive Mesh Refinement flow solver (IB-AMR) which enables turbine-resolving LES of wind turbines. The idea of using a hybrid staggered/non-staggered grid layout adopted in the Curvilinear Immersed Boundary Method (CURVIB) has been successfully incorporated on unstructured meshes and the fractional step method has been employed. The overall performance and robustness of the second order accurate, parallel, unstructured solver is evaluated by comparing the numerical simulations against conforming grid calculations and experimental measurements of laminar and turbulent flows over complex geometries. We also present turbine-resolving multi-scale LES considering all the details affecting the induced flow field; including the geometry of the tower, the nacelle and especially the rotor blades of a wind tunnel scale turbine. This material is based upon work supported by the Department of Energy under Award Number DE-EE0005482 and the Sandia National Laboratories.

  19. A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis

    Science.gov (United States)

    Hoffmann, Max J.; Engelmann, Felix; Matera, Sebastian

    2017-01-01

    Lattice kinetic Monte Carlo simulations have become a vital tool for predictive quality atomistic understanding of complex surface chemical reaction kinetics over a wide range of reaction conditions. In order to expand their practical value in terms of giving guidelines for the atomic level design of catalytic systems, it is very desirable to readily evaluate a sensitivity analysis for a given model. The result of such a sensitivity analysis quantitatively expresses the dependency of the turnover frequency, being the main output variable, on the rate constants entering the model. In the past, the application of sensitivity analysis, such as degree of rate control, has been hampered by its exuberant computational effort required to accurately sample numerical derivatives of a property that is obtained from a stochastic simulation method. In this study, we present an efficient and robust three-stage approach that is capable of reliably evaluating the sensitivity measures for stiff microkinetic models as we demonstrate using the CO oxidation on RuO2(110) as a prototypical reaction. In the first step, we utilize the Fisher information matrix for filtering out elementary processes which only yield negligible sensitivity. Then we employ an estimator based on the linear response theory for calculating the sensitivity measure for non-critical conditions which covers the majority of cases. Finally, we adapt a method for sampling coupled finite differences for evaluating the sensitivity measure for lattice based models. This allows for an efficient evaluation even in critical regions near a second order phase transition that are hitherto difficult to control. The combined approach leads to significant computational savings over straightforward numerical derivatives and should aid in accelerating the nano-scale design of heterogeneous catalysts.

  20. Kinetics programs for simulation of tropospheric photochemistry on the global scale

    International Nuclear Information System (INIS)

    Elliott, S.; Kao, C.Y.J.; Turco, R.P.; Zhao, X.P.

    1993-08-01

    The study of tropospheric kinetics underlies global change because key greenhouse gases are photochemically active. Modeling of tropospheric chemistry on a global scale is essential because some indirect greenhouse gases are short-lived and interact in a non-linear fashion. It is also extremely challenging, however; the global change grid is extensive in both the physical and temporal domains, and critical lower atmospheric species include the organics and their oxidized derivatives, which are numerous. Several types of optimization may be incorporated into kinetics modules to enhance their ability to simulate the complete lower atmospheric gas phase chemical system. (1) The photochemical integrator can be accelerated by avoiding matrix and iterative solutions and by establishing families. Accuracy and mass conservation are sacrificed in the absence of iteration, but atom balancing is restorable post hoc. (2) Chemistry can be arranged upon the massive grid to exploit parallel processing, and solutions to its continuity equations can be automated to permit experimentation with species and reaction lists or family definitions. Costs in programming effort will be incurred in these cases. (3) Complex hydrocarbon decay sequences can be streamlined either through structural lumping methods descended from smog investigations, which require considerable calibration, or by defining surrogates for classes of compounds, with a loss in constituent detail. From among the available options, the most advantageous permutations will vary with the specific nature of any eventual global scale study, and there is likely to be demand for many approaches. Tracer transport codes serve as a foundation upon which tropospheric chemistry packages will be tested. Encroachment of the NO x sphere of influence upon tropical rain forests and the upper free troposphere are two examples of specific problems to which full three-dimensional chemical simulations might be applied

  1. Amplification of global warming through pH dependence of DMS production simulated with a fully coupled Earth system model

    Science.gov (United States)

    Schwinger, Jörg; Tjiputra, Jerry; Goris, Nadine; Six, Katharina D.; Kirkevåg, Alf; Seland, Øyvind; Heinze, Christoph; Ilyina, Tatiana

    2017-08-01

    We estimate the additional transient surface warming ΔTs caused by a potential reduction of marine dimethyl sulfide (DMS) production due to ocean acidification under the high-emission scenario RCP8.5 until the year 2200. Since we use a fully coupled Earth system model, our results include a range of feedbacks, such as the response of marine DMS production to the additional changes in temperature and sea ice cover. Our results are broadly consistent with the findings of a previous study that employed an offline model set-up. Assuming a medium (strong) sensitivity of DMS production to pH, we find an additional transient global warming of 0.30 K (0.47 K) towards the end of the 22nd century when DMS emissions are reduced by 7.3 Tg S yr-1 or 31 % (11.5 Tg S yr-1 or 48 %). The main mechanism behind the additional warming is a reduction of cloud albedo, but a change in shortwave radiative fluxes under clear-sky conditions due to reduced sulfate aerosol load also contributes significantly. We find an approximately linear relationship between reduction of DMS emissions and changes in top of the atmosphere radiative fluxes as well as changes in surface temperature for the range of DMS emissions considered here. For example, global average Ts changes by -0. 041 K per 1 Tg S yr-1 change in sea-air DMS fluxes. The additional warming in our model has a pronounced asymmetry between northern and southern high latitudes. It is largest over the Antarctic continent, where the additional temperature increase of 0.56 K (0.89 K) is almost twice the global average. We find that feedbacks are small on the global scale due to opposing regional contributions. The most pronounced feedback is found for the Southern Ocean, where we estimate that the additional climate change enhances sea-air DMS fluxes by about 9 % (15 %), which counteracts the reduction due to ocean acidification.

  2. Amplification of global warming through pH dependence of DMS production simulated with a fully coupled Earth system model

    Directory of Open Access Journals (Sweden)

    J. Schwinger

    2017-08-01

    Full Text Available We estimate the additional transient surface warming ΔTs caused by a potential reduction of marine dimethyl sulfide (DMS production due to ocean acidification under the high-emission scenario RCP8.5 until the year 2200. Since we use a fully coupled Earth system model, our results include a range of feedbacks, such as the response of marine DMS production to the additional changes in temperature and sea ice cover. Our results are broadly consistent with the findings of a previous study that employed an offline model set-up. Assuming a medium (strong sensitivity of DMS production to pH, we find an additional transient global warming of 0.30 K (0.47 K towards the end of the 22nd century when DMS emissions are reduced by 7.3 Tg S yr−1 or 31 % (11.5 Tg S yr−1 or 48 %. The main mechanism behind the additional warming is a reduction of cloud albedo, but a change in shortwave radiative fluxes under clear-sky conditions due to reduced sulfate aerosol load also contributes significantly. We find an approximately linear relationship between reduction of DMS emissions and changes in top of the atmosphere radiative fluxes as well as changes in surface temperature for the range of DMS emissions considered here. For example, global average Ts changes by −0. 041 K per 1 Tg S yr−1 change in sea–air DMS fluxes. The additional warming in our model has a pronounced asymmetry between northern and southern high latitudes. It is largest over the Antarctic continent, where the additional temperature increase of 0.56 K (0.89 K is almost twice the global average. We find that feedbacks are small on the global scale due to opposing regional contributions. The most pronounced feedback is found for the Southern Ocean, where we estimate that the additional climate change enhances sea–air DMS fluxes by about 9 % (15 %, which counteracts the reduction due to ocean acidification.

  3. FEM Based Multi-Criterion Design and Implementation of a PM Synchronous Wind Generator by Fully Coupled Co-Simulation

    Directory of Open Access Journals (Sweden)

    OCAK, C.

    2018-02-01

    Full Text Available This study deals with analyzing, designing and fabricating of a 1 kW PM synchronous generator for gearless and direct drive off-grid wind turbines. Performance characteristics of this generator have been calculated analytically in collaboration with dynamic transient coupled-field analysis. All specifications of the PMSG have been investigated and optimized by using finite element method and parametric multi-criterion design approach. At the end of research, a prototype has been fabricated based on the optimized dimensions. Furthermore, the analytical calculations present along with experimental studies carried out for different shaft speeds and load levels. The comparative experimental studies have verified effectiveness of the optimized designing and dynamic co-simulations.

  4. The utility of sparse 2D fully electronically steerable focused ultrasound phased arrays for thermal surgery: a simulation study

    International Nuclear Information System (INIS)

    Ellens, Nicholas; Pulkkinen, Aki; Song Junho; Hynynen, Kullervo

    2011-01-01

    Sparse arrays are widely used in diagnostic ultrasound for their strong performance and relative technical simplicity. This simulation study assessed the efficacy of phased arrays of varied sparseness for thermal surgery, especially with regard to power consumption and near-field heating. It employs a linear ultrasound propagation model and a semi-analytical solution to the Pennes' bioheat transfer equation. The basic design had 4912 cylindrical transducers (500 kHz) arranged on a flat 12 cm disk (1.5 mm spacing). This array was compared to randomly-thinned sparse arrays with 75%, 50% and 25% populations. Temperature elevations of 60 and 70 deg. C were induced in sonication times of 5-20 s, at foci spanning depths of 50-150 mm and radii of 0-60 mm. The sparse arrays produced nearly indistinguishable focal patterns but, averaged across the foci, required 132%, 200% and 393% of the power of the full array, respectively, applied through fewer transducer elements. Comparable results were found at 1 MHz from equivalent arrays. Simulated lesions were formed (thermal dose ≥ 240 equivalent minutes at 43 deg. C (T 43 )) and 'transition' and 'unsafe' regions (both defined as 5 min 43 < 240 min) were identified, the former immediately surrounding the lesion and the latter anywhere else. At a depth of 100 mm, sparse arrays were found to produce comparable lesions to the full array at the focus, but 'unsafe', over-heated near-field regions after some ablated lesion volume: about 12 mL for the 25% array, around 100 mL for the 50% array, while the 75% and full arrays produced 150 mL lesions safely.

  5. Numerical nodal simulation of the axial power distribution within nuclear reactors using a kinetics diffusion model. I

    International Nuclear Information System (INIS)

    Barros, R.C. de.

    1992-05-01

    Presented here is a new numerical nodal method for the simulation of the axial power distribution within nuclear reactors using the one-dimensional one speed kinetics diffusion model with one group of delayed neutron precursors. Our method is based on a spectral analysis of the nodal kinetics equations. These equations are obtained by integrating the original kinetics equations separately over a time step and over a spatial node, and then considering flat approximations for the forward difference terms. These flat approximations are the only approximations that are considered in the method. As a result, the spectral nodal method for space - time reactor kinetics generates numerical solutions for space independent problems or for time independent problems that are completely free from truncation errors. We show numerical results to illustrate the method's accuracy for coarse mesh calculations. (author)

  6. Fully automatic guidance and control for rotorcraft nap-of-the-Earth flight following planned profiles. Volume 1: Real-time piloted simulation

    Science.gov (United States)

    Clement, Warren F.; Gorder, Peter J.; Jewell, Wayne F.

    1991-01-01

    Developing a single-pilot, all-weather nap-of-the-earth (NOE) capability requires fully automatic NOE (ANOE) navigation and flight control. Innovative guidance and control concepts are investigated in a four-fold research effort that: (1) organizes the on-board computer-based storage and real-time updating of NOE terrain profiles and obstacles in course-oriented coordinates indexed to the mission flight plan; (2) defines a class of automatic anticipative pursuit guidance algorithms and necessary data preview requirements to follow the vertical, lateral, and longitudinal guidance commands dictated by the updated flight profiles; (3) automates a decision-making process for unexpected obstacle avoidance; and (4) provides several rapid response maneuvers. Acquired knowledge from the sensed environment is correlated with the forehand knowledge of the recorded environment (terrain, cultural features, threats, and targets), which is then used to determine an appropriate evasive maneuver if a nonconformity of the sensed and recorded environments is observed. This four-fold research effort was evaluated in both fixed-based and moving-based real-time piloted simulations, thereby, providing a practical demonstration for evaluating pilot acceptance of the automated concepts, supervisory override, manual operation, and re-engagement of the automatic system. Volume one describes the major components of the guidance and control laws as well as the results of the piloted simulations. Volume two describes the complete mathematical model of the fully automatic guidance system for rotorcraft NOE flight following planned flight profiles.

  7. UT simulation using a fully automated 3D hybrid model: Application to planar backwall breaking defects inspection

    Science.gov (United States)

    Imperiale, Alexandre; Chatillon, Sylvain; Darmon, Michel; Leymarie, Nicolas; Demaldent, Edouard

    2018-04-01

    The high frequency models gathered in the CIVA software allow fast computations and provide satisfactory quantitative predictions in a wide range of situations. However, the domain of validity of these models is limited since they do not accurately predict the ultrasound response in configurations involving subwavelength complex phenomena. In addition, when modelling backwall breaking defects inspection, an important challenge remains to capture the propagation of the creeping waves that are generated at the critical angle. Hybrid models combining numerical and asymptotic methods have already been shown to be an effective strategy to overcome these limitations in 2D [1]. However, 3D simulations remain a crucial issue for industrial applications because of the computational cost of the numerical solver. A dedicated three dimensional high order finite element model combined with a domain decomposition method has been recently proposed to tackle 3D limitations [2]. In this communication, we will focus on the specific case of planar backwall breaking defects, with an adapted coupling strategy in order to efficiently model the propagation of creeping waves. Numerical and experimental validations will be proposed on various configurations.

  8. A Comparison of Fully Automated Methods of Data Analysis and Computer Assisted Heuristic Methods in an Electrode Kinetic Study of the Pathologically Variable [Fe(CN) 6 ] 3–/4– Process by AC Voltammetry

    KAUST Repository

    Morris, Graham P.

    2013-12-17

    Fully automated and computer assisted heuristic data analysis approaches have been applied to a series of AC voltammetric experiments undertaken on the [Fe(CN)6]3-/4- process at a glassy carbon electrode in 3 M KCl aqueous electrolyte. The recovered parameters in all forms of data analysis encompass E0 (reversible potential), k0 (heterogeneous charge transfer rate constant at E0), α (charge transfer coefficient), Ru (uncompensated resistance), and Cdl (double layer capacitance). The automated method of analysis employed time domain optimization and Bayesian statistics. This and all other methods assumed the Butler-Volmer model applies for electron transfer kinetics, planar diffusion for mass transport, Ohm\\'s Law for Ru, and a potential-independent Cdl model. Heuristic approaches utilize combinations of Fourier Transform filtering, sensitivity analysis, and simplex-based forms of optimization applied to resolved AC harmonics and rely on experimenter experience to assist in experiment-theory comparisons. Remarkable consistency of parameter evaluation was achieved, although the fully automated time domain method provided consistently higher α values than those based on frequency domain data analysis. The origin of this difference is that the implemented fully automated method requires a perfect model for the double layer capacitance. In contrast, the importance of imperfections in the double layer model is minimized when analysis is performed in the frequency domain. Substantial variation in k0 values was found by analysis of the 10 data sets for this highly surface-sensitive pathologically variable [Fe(CN) 6]3-/4- process, but remarkably, all fit the quasi-reversible model satisfactorily. © 2013 American Chemical Society.

  9. Development of discrete gas kinetic scheme for simulation of 3D viscous incompressible and compressible flows

    Science.gov (United States)

    Yang, L. M.; Shu, C.; Wang, Y.; Sun, Y.

    2016-08-01

    The sphere function-based gas kinetic scheme (GKS), which was presented by Shu and his coworkers [23] for simulation of inviscid compressible flows, is extended to simulate 3D viscous incompressible and compressible flows in this work. Firstly, we use certain discrete points to represent the spherical surface in the phase velocity space. Then, integrals along the spherical surface for conservation forms of moments, which are needed to recover 3D Navier-Stokes equations, are approximated by integral quadrature. The basic requirement is that these conservation forms of moments can be exactly satisfied by weighted summation of distribution functions at discrete points. It was found that the integral quadrature by eight discrete points on the spherical surface, which forms the D3Q8 discrete velocity model, can exactly match the integral. In this way, the conservative variables and numerical fluxes can be computed by weighted summation of distribution functions at eight discrete points. That is, the application of complicated formulations resultant from integrals can be replaced by a simple solution process. Several numerical examples including laminar flat plate boundary layer, 3D lid-driven cavity flow, steady flow through a 90° bending square duct, transonic flow around DPW-W1 wing and supersonic flow around NACA0012 airfoil are chosen to validate the proposed scheme. Numerical results demonstrate that the present scheme can provide reasonable numerical results for 3D viscous flows.

  10. A kinetic Monte Carlo method for the simulation of massive phase transformations

    International Nuclear Information System (INIS)

    Bos, C.; Sommer, F.; Mittemeijer, E.J.

    2004-01-01

    A multi-lattice kinetic Monte Carlo method has been developed for the atomistic simulation of massive phase transformations. Beside sites on the crystal lattices of the parent and product phase, randomly placed sites are incorporated as possible positions. These random sites allow the atoms to take favourable intermediate positions, essential for a realistic description of transformation interfaces. The transformation from fcc to bcc starting from a flat interface with the fcc(1 1 1)//bcc(1 1 0) and fcc[1 1 1-bar]//bcc[0 0 1-bar] orientation in a single component system has been simulated. Growth occurs in two different modes depending on the chosen values of the bond energies. For larger fcc-bcc energy differences, continuous growth is observed with a rough transformation front. For smaller energy differences, plane-by-plane growth is observed. In this growth mode two-dimensional nucleation is required in the next fcc plane after completion of the transformation of the previous fcc plane

  11. Photodegradation of malachite green under simulated and natural irradiation: kinetics, products, and pathways.

    Science.gov (United States)

    Yong, Li; Zhanqi, Gao; Yuefei, Ji; Xiaobin, Hu; Cheng, Sun; Shaogui, Yang; Lianhong, Wang; Qingeng, Wang; Die, Fang

    2015-03-21

    In this work photodegradation rates and pathways of malachite green were studied under simulated and solar irradiation with the goal of assessing the potential of photolysis as a removal mechanism in real aquatic environment. Factors influencing the photodegradation process were investigated, including pH, humic acid, Fe(2+), Ca(2+), HCO3(-), and NO3(-), of which favorable conditions were optimized by the orthogonal array design under simulated sunlight irradiation in the presence of dissolved oxygen. The degradation processes of malachite green conformed to pseudo first-order kinetics and their degradation rate constants were between 0.0062 and 0.4012 h(-1). Under solar irradiation, the decolorization efficiency of most tests can reach almost 100%, and relatively thorough mineralization could be observed. Forty degradation products were detected by liquid chromatography-mass spectrometry, and thirteen small molecular products were identified by gas chromatography-mass spectrometry. Based on the analyses of the degradation products and calculation of the frontier electron density, the pathways were proposed: decomposition of conjugated structure, N-demethylation reactions, hydroxyl addition reactions, the removal of benzene ring, and the ring-opening reaction. This study has provided a reference, both for photodegradation of malachite green and future safety applications and predictions of decontamination of related triphenylmethane dyes under real conditions. Copyright © 2014 Elsevier B.V. All rights reserved.

  12. Ab initio based kinetic Monte-Carlo simulations of phase transformations in FeCrAl

    International Nuclear Information System (INIS)

    Olsson, Paer

    2015-01-01

    Document available in abstract form only, full text follows: Corrosion and erosion in lead cooled reactors can be a serious issue due to the high operating temperature and the necessary flow rates. FeCrAl alloys are under consideration as cladding or as coating for stainless steel cladding tubes for lead cooled reactor concepts. The alumina scale that is formed, as Al segregates to the surface and Fe and Cr rich oxides break off, offers a highly protective layer against lead corrosion in a large range of temperatures. However, there are concerns about the phase stability of the alloy under irradiation conditions and of possible induced alpha-prime precipitation. Here a theoretical model of the ternary FeCrAl alloy is presented, based on density functional theory predictions and linked to a kinetic Monte-Carlo simulation framework. The effect of Al on the FeCr miscibility properties are discussed and the coupling of irradiation induced defects with the solutes are treated. Simulations of the micro-structure evolution are tentatively compared to available experiments. (authors)

  13. Kinetic Monte Carlo Potts Model for Simulating a High Burnup Structure in UO2

    International Nuclear Information System (INIS)

    Oh, Jae-Yong; Koo, Yang-Hyun; Lee, Byung-Ho

    2008-01-01

    A Potts model, based on the kinetic Monte Carlo method, was originally developed for magnetic domain evolutions, but it was also proposed as a model for a grain growth in polycrystals due to similarities between Potts domain structures and grain structures. It has modeled various microstructural phenomena such as grain growths, a recrystallization, a sintering, and so on. A high burnup structure (HBS) is observed in the periphery of a high burnup UO 2 fuel. Although its formation mechanism is not clearly understood yet, its characteristics are well recognized: The HBS microstructure consists of very small grains and large bubbles instead of original as-sintered grains. A threshold burnup for the HBS is observed at a local burnup 60-80 Gwd/tM, and the threshold temperature is 1000-1200 .deg. C. Concerning a energy stability, the HBS can be created if the system energy of the HBS is lower than that of the original structure in an irradiated UO 2 . In this paper, a Potts model was implemented for simulating the HBS by calculating system energies, and the simulation results were compared with the HBS characteristics mentioned above

  14. Spatial structure of kinetic energy spectra in LES simulations of flow in an offshore wind farm

    Science.gov (United States)

    Fruh, Wolf-Gerrit; Creech, Angus

    2017-04-01

    The evolution of wind turbine and wind farm wakes was investigated numerically for the case of Lillgrund wind farm consisting of a tightly packed array of 48 turbines. The simulations for a number of wind directions at a free wind speed of just under the rated wind speed in a neutrally stable atmosphere were carried out using Large-Eddy Simulations with the adaptive Finite-Element CFD solver Fluidity. The results were interpolated from the irregularly spaced mesh nodes onto a regular grid with comparable spatial resolution at horizontal slices at various heights. To investigate the development of the wake as the flow evolves through the array, spectra of the kinetic energy in sections perpendicular to the wind directions within the wake and to the sides of the array were calculated. This paper will present the key features and spectral slopes of the flow as a function of downstream distance from the front turbine through and beyond the array. The main focus will be on the modification of the spectra as the flow crosses a row of turbines followed by its decay in the run-up to the next row, but we will also present to wake decay of the wind farm wake downstream of the array.

  15. Plane shear flows of frictionless spheres: Kinetic theory and 3D soft-sphere discrete element method simulations

    OpenAIRE

    Vescovi, Dalila; Berzi, Diego; Richard, Patrick; Brodu, Nicolas

    2014-01-01

    International audience; We use existing 3D Discrete Element simulations of simple shear flows of spheres to evaluate the radial distribution function at contact that enables kinetic theory to correctly predict the pressure and the shear stress, for different values of the collisional coefficient of restitution. Then, we perform 3D Discrete Element simulations of plane flows of frictionless, inelastic spheres, sheared between walls made bumpy by gluing particles in a regular array, at fixed av...

  16. Simulating kinetic parameters in transporter mediated permeability across Caco-2 cells. A case study on estrange-3-sulphate

    DEFF Research Database (Denmark)

    Rolsted, Kamilla; Rapin, Nicolas; Steffansen, Bente

    2011-01-01

    Substances that compete for the same saturable intestinal transporters may when dosed together lead to altered permeability and hence influence bioavailability. The aim was to simulate kinetic parameters, i.e. K(m) and J(max), for transporter mediated E(1)S permeability across Caco-2 cells...

  17. Kinetic Monte Carlo simulation of the efficiency roll-off, emission color, and degradation of organic light-emitting diodes

    NARCIS (Netherlands)

    Coehoorn, R.; van Eersel, H.; Bobbert, P.A.; Janssen, R.A.J.

    2015-01-01

    The performance of Organic Light Emitting Diodes (OLEDs) is determined by a complex interplay of the charge transport and excitonic processes in the active layer stack. We have developed a three-dimensional kinetic Monte Carlo (kMC) OLED simulation method which includes all these processes in an

  18. Three-dimensional kinetic simulations of whistler turbulence in solar wind on parallel supercomputers

    Science.gov (United States)

    Chang, Ouliang

    The objective of this dissertation is to study the physics of whistler turbulence evolution and its role in energy transport and dissipation in the solar wind plasmas through computational and theoretical investigations. This dissertation presents the first fully three-dimensional (3D) particle-in-cell (PIC) simulations of whistler turbulence forward cascade in a homogeneous, collisionless plasma with a uniform background magnetic field B o, and the first 3D PIC simulation of whistler turbulence with both forward and inverse cascades. Such computationally demanding research is made possible through the use of massively parallel, high performance electromagnetic PIC simulations on state-of-the-art supercomputers. Simulations are carried out to study characteristic properties of whistler turbulence under variable solar wind fluctuation amplitude (epsilon e) and electron beta (betae), relative contributions to energy dissipation and electron heating in whistler turbulence from the quasilinear scenario and the intermittency scenario, and whistler turbulence preferential cascading direction and wavevector anisotropy. The 3D simulations of whistler turbulence exhibit a forward cascade of fluctuations into broadband, anisotropic, turbulent spectrum at shorter wavelengths with wavevectors preferentially quasi-perpendicular to B o. The overall electron heating yields T ∥ > T⊥ for all epsilone and betae values, indicating the primary linear wave-particle interaction is Landau damping. But linear wave-particle interactions play a minor role in shaping the wavevector spectrum, whereas nonlinear wave-wave interactions are overall stronger and faster processes, and ultimately determine the wavevector anisotropy. Simulated magnetic energy spectra as function of wavenumber show a spectral break to steeper slopes, which scales as k⊥lambda e ≃ 1 independent of betae values, where lambdae is electron inertial length, qualitatively similar to solar wind observations. Specific

  19. Treatment of simulated odor from RDF plant using ashumale kinetic modelling

    International Nuclear Information System (INIS)

    Mohd Nahar Othman; Muhd Noor Muhd Yunus; Ku Halim Ku Hamid

    2010-01-01

    The impact of ambient odour in the vicinity of the Semenyih MSW processing plant, commonly known as RDF plant, can be very negative to the nearby population, causing public restlessness and consequently affecting the business operation and sustain ability of the plant. The precise source of the odour, types, emission level and the meteorological conditions are needed to predict and established the ambient odour level at the perimeter fence of the plant and address it with respect to the ambient standards. To develop the odour gas model for the purpose of treatment is very compulsory because in MSW odour it contain many component of chemical that contribute the smell. Upon modelling using an established package as well as site measurements, the odour level at the perimeter fence of the plant was deduced and found to be marginally high, above the normal ambient level. Based on this issue, a study was made to evaluate the possibility of treating odour using Electron Beam Process. This paper will address and discuss the measurement of ambient concentration of three chemical components of the odour, namely benzene, dimethyl sulfide and trimethyl amine, the dispersion modeling to establish the critical ambient emission level, as well as and kinetic modeling of the treatment process and its experimental validation using a simulated odour. The focus will be made on exploring the use of Ashmuli kinetic modeling to develop correlations between the odour concentrations, odour chemical compositions and electron beam dose with the treatment efficiency, as well as adapting the model for MSW odour controls. (author)

  20. Simulation of uranium oxides reduction kinetics by hydrogen. Reactivities of germination and growth

    International Nuclear Information System (INIS)

    Brun, C.

    1997-01-01

    The aim of this work is to simulate the reduction by hydrogen of the tri-uranium octo-oxide U 3 O 8 (obtained by uranium trioxide calcination) into uranium dioxide. The kinetics curves have been obtained by thermal gravimetric analysis, the hydrogen and steam pressures being defined. The geometrical modeling which has allowed to explain the trend of the kinetics curves and of the velocity curves is an anisotropic germination-growth modeling. The powder is supposed to be formed of spherical grains with the same radius. The germs of the new UO 2 phase appear at the surface of the U 3 O 8 grains with a specific germination frequency. The growth reactivity is anisotropic and is very large in the tangential direction to the grains surface. Then, the uranium dioxide growths inside the grain and the limiting step is the grain surface. The variations of the growth reactivity and of the germination specific frequency in terms of the gases partial pressures and of the temperature have been explained by two different mechanisms. The limiting step of the growth mechanism is the desorption of water in the uranium dioxide surface. Concerning the germination mechanism the limiting step is a water desorption too but in the tri-uranium octo-oxide surface. The same geometrical modeling and the same germination and growth mechanisms have been applied to the reduction of a tri-uranium octo-oxide obtained by calcination of hydrated uranium trioxide. The values of the germination specific frequency of this solid are nevertheless weaker than those of the solid obtained by direct calcination of the uranium trioxide. (O.M.)

  1. DENSE MULTIPHASE FLOW SIMULATION: CONTINUUM MODEL FOR POLY-DISPERSED SYSTEMS USING KINETIC THEORY

    Energy Technology Data Exchange (ETDEWEB)

    Moses Bogere

    2011-08-31

    The overall objective of the project was to verify the applicability of the FCMOM approach to the kinetic equations describing the particle flow dynamics. For monodispersed systems the fundamental equation governing the particle flow dynamics is the Boltzmann equation. During the project, the FCMOM was successfully applied to several homogeneous and in-homogeneous problems in different flow regimes, demonstrating that the FCMOM has the potential to be used to solve efficiently the Boltzmann equation. However, some relevant issues still need to be resolved, i.e. the homogeneous cooling problem (inelastic particles cases) and the transition between different regimes. In this report, the results obtained in homogeneous conditions are discussed first. Then a discussion of the validation results for in-homogeneous conditions is provided. And finally, a discussion will be provided about the transition between different regimes. Alongside the work on development of FCMOM approach studies were undertaken in order to provide insights into anisotropy or particles kinetics in riser hydrodynamics. This report includes results of studies of multiphase flow with unequal granular temperatures and analysis of momentum re-distribution in risers due to particle-particle and fluid-particle interactions. The study of multiphase flow with unequal granular temperatures entailed both simulation and experimental studies of two particles sizes in a riser and, a brief discussion of what was accomplished will be provided. And finally, a discussion of the analysis done on momentum re-distribution of gas-particles flow in risers will be provided. In particular a discussion of the remaining work needed in order to improve accuracy and predictability of riser hydrodynamics based on two-fluid models and how they can be used to model segregation in risers.

  2. Two-dimensional positive column structure with dust cloud: Experiment and nonlocal kinetic simulation

    Science.gov (United States)

    Zobnin, A. V.; Usachev, A. D.; Petrov, O. F.; Fortov, V. E.; Thoma, M. H.; Fink, M. A.

    2018-03-01

    The influence of a dust cloud on the structure of the positive column of a direct current gas discharge in a cylindrical glass tube under milligravity conditions has been studied both experimentally and numerically. The discharge was produced in neon at 60 Pa in a glass tube with a diameter of 30 mm at a discharge current 1 mA. Spherical monodisperse melamine formaldehyde dust particles with a diameter of 6.86 μm were injected into the positive column and formed there a uniform dust cloud with a maximum diameter of 14.4 mm. The shape of the cloud and the dust particle number density were measured. The cloud was stationary in the radial direction and slowly drifted in the axial direction. It was found that in the presence of the dust cloud, the intensity of the neon spectral line with a wavelength by 585.25 nm emitted by the discharge plasma increased by 2.3 times and 2 striations appeared on the anode side of the cloud. A numerical simulation of the discharge was performed using the 2D (quasi-3D) nonlocal self-consistent kinetic model of a longitudinally inhomogeneous axially symmetric positive column [Zobnin et al., Phys. Plasmas 21, 113503 (2014)], which was supplemented by a program module performing a self-consistent calculation of dust particle charges, the plasma recombination rate on dust particles, and ion scattering on dust particles. A new approach to the calculation of particle charges and the screening radius in dense dust clouds is proposed. The results of the simulation are presented, compared with experimental data and discussed. It is demonstrated that for the best agreement between simulated and experimental data, it is necessary to take into account the reflection of electrons from the dust particle surface in order to correctly describe the recombination rate in the cloud, its radial stability, and the dust particle charges.

  3. Photodegradation of malachite green under simulated and natural irradiation: Kinetics, products, and pathways

    International Nuclear Information System (INIS)

    Yong, Li; Zhanqi, Gao; Yuefei, Ji; Xiaobin, Hu; Cheng, Sun; Shaogui, Yang; Lianhong, Wang; Qingeng, Wang; Die, Fang

    2015-01-01

    Highlights: • Photofate of malachite green was studied under simulated and natural irradiation. • Favorable conditions for degradation were optimized by the orthogonal array design. • Main ROS for the decomposition were determined by free radical quenchers. • Fifty-three products were determined by LC–MS and GC–MS. • Pathways were proposed with the aid of theoretical calculation. - Abstract: In this work photodegradation rates and pathways of malachite green were studied under simulated and solar irradiation with the goal of assessing the potential of photolysis as a removal mechanism in real aquatic environment. Factors influencing the photodegradation process were investigated, including pH, humic acid, Fe 2+ , Ca 2+ , HCO 3 − , and NO 3 − , of which favorable conditions were optimized by the orthogonal array design under simulated sunlight irradiation in the presence of dissolved oxygen. The degradation processes of malachite green conformed to pseudo first-order kinetics and their degradation rate constants were between 0.0062 and 0.4012 h −1 . Under solar irradiation, the decolorization efficiency of most tests can reach almost 100%, and relatively thorough mineralization could be observed. Forty degradation products were detected by liquid chromatography–mass spectrometry, and thirteen small molecular products were identified by gas chromatography–mass spectrometry. Based on the analyses of the degradation products and calculation of the frontier electron density, the pathways were proposed: decomposition of conjugated structure, N-demethylation reactions, hydroxyl addition reactions, the removal of benzene ring, and the ring-opening reaction. This study has provided a reference, both for photodegradation of malachite green and future safety applications and predictions of decontamination of related triphenylmethane dyes under real conditions

  4. Photodegradation of malachite green under simulated and natural irradiation: Kinetics, products, and pathways

    Energy Technology Data Exchange (ETDEWEB)

    Yong, Li [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023 (China); Zhanqi, Gao [State Environmental Protection Key Laboratory of Monitoring and Analysis for Organic Pollutants in Surface Water, Jiangsu Provincial Environmental Monitoring Center, Nanjing 210036 (China); Yuefei, Ji [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023 (China); Xiaobin, Hu [School of Life Science, Huzhou University, Huzhou 313000 (China); Cheng, Sun, E-mail: envidean@nju.edu.cn [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023 (China); Shaogui, Yang; Lianhong, Wang; Qingeng, Wang; Die, Fang [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023 (China)

    2015-03-21

    Highlights: • Photofate of malachite green was studied under simulated and natural irradiation. • Favorable conditions for degradation were optimized by the orthogonal array design. • Main ROS for the decomposition were determined by free radical quenchers. • Fifty-three products were determined by LC–MS and GC–MS. • Pathways were proposed with the aid of theoretical calculation. - Abstract: In this work photodegradation rates and pathways of malachite green were studied under simulated and solar irradiation with the goal of assessing the potential of photolysis as a removal mechanism in real aquatic environment. Factors influencing the photodegradation process were investigated, including pH, humic acid, Fe{sup 2+}, Ca{sup 2+}, HCO{sub 3}{sup −}, and NO{sub 3}{sup −}, of which favorable conditions were optimized by the orthogonal array design under simulated sunlight irradiation in the presence of dissolved oxygen. The degradation processes of malachite green conformed to pseudo first-order kinetics and their degradation rate constants were between 0.0062 and 0.4012 h{sup −1}. Under solar irradiation, the decolorization efficiency of most tests can reach almost 100%, and relatively thorough mineralization could be observed. Forty degradation products were detected by liquid chromatography–mass spectrometry, and thirteen small molecular products were identified by gas chromatography–mass spectrometry. Based on the analyses of the degradation products and calculation of the frontier electron density, the pathways were proposed: decomposition of conjugated structure, N-demethylation reactions, hydroxyl addition reactions, the removal of benzene ring, and the ring-opening reaction. This study has provided a reference, both for photodegradation of malachite green and future safety applications and predictions of decontamination of related triphenylmethane dyes under real conditions.

  5. Contribution to the modelling and multi-scale numerical simulation of kinetic electron transport in hot plasma

    International Nuclear Information System (INIS)

    Mallet, J.

    2012-01-01

    This research thesis stands at the crossroad of plasma physics, numerical analysis and applied mathematics. After an introduction presenting the problematic and previous works, the author recalls some basis of classical kinetic models for plasma physics (collisionless kinetic theory and Vlasov equation, collisional kinetic theory with the non-relativistic Maxwell-Fokker-Plansk system) and describes the fundamental properties of the collision operators such as conservation laws, entropy dissipation, and so on. He reports the improvement of a deterministic numerical method to solve the non-relativistic Vlasov-Maxwell system coupled with Fokker-Planck-Landau type operators. The efficiency of each high order scheme is compared. The evolution of the hot spot is studied in the case of thermonuclear reactions in the centre of the pellet in a weakly collisional regime. The author focuses on the simulation of the kinetic electron collisional transport in inertial confinement fusion (ICF) between the laser absorption zone and the ablation front. A new approach is then introduced to reduce the huge computation time obtained with kinetic models. In a last chapter, the kinetic continuous equation in spherical domain is described and a new model is chosen for collisions in order to preserve collision properties

  6. Fast, kinetically self-consistent simulation of RF modulated plasma boundary sheaths

    International Nuclear Information System (INIS)

    Shihab, Mohammed; Ziegler, Dennis; Brinkmann, Ralf Peter

    2012-01-01

    A mathematical model is presented which enables the efficient, kinetically self-consistent simulation of RF modulated plasma boundary sheaths in all technically relevant discharge regimes. It is defined on a one-dimensional geometry where a Cartesian x-axis points from the electrode or wall at x E ≡ 0 towards the plasma bulk. An arbitrary endpoint x B is chosen ‘deep in the bulk’. The model consists of a set of kinetic equations for the ions, Boltzmann's relation for the electrons and Poisson's equation for the electrical field. Boundary conditions specify the ion flux at x B and a periodically—not necessarily harmonically—modulated sheath voltage V(t) or sheath charge Q(t). The equations are solved in a statistical sense. However, it is not the well-known particle-in-cell (PIC) scheme that is employed, but an alternative iterative algorithm termed ensemble-in-spacetime (EST). The basis of the scheme is a discretization of the spacetime, the product of the domain [x E , x B ] and the RF period [0, T]. Three modules are called in a sequence. A Monte Carlo module calculates the trajectories of a large set of ions from their start at x B until they reach the electrode at x E , utilizing the potential values on the nodes of the spatio-temporal grid. A harmonic analysis module reconstructs the Fourier modes n im (x) of the ion density n i (x, t) from the calculated trajectories. A field module finally solves the Boltzmann-Poisson equation with the calculated ion densities to generate an updated set of potential values for the spatio-temporal grid. The iteration is started with the potential values of a self-consistent fluid model and terminates when the updates become sufficiently small, i.e. when self-consistency is achieved. A subsequent post-processing determines important quantities, in particular the phase-resolved and phase-averaged values of the ion energy and angular distributions and the total energy flux at the electrode. A drastic reduction of the

  7. In Vitro Study of Adsorption Kinetics of Dextromethorphan Syrup onto Activated Charcoal in Simulated Gastric and Intestinal Fluids

    Directory of Open Access Journals (Sweden)

    Shobha Regmi

    2017-01-01

    Full Text Available Adsorption kinetics of dextromethorphan (DXM syrup in simulated gastric and intestinal fluids onto activated charcoal (AC were investigated in an in vitro model. The adsorption studies were performed as a function of time, initial concentration, and temperature. The quantification of DXM adsorbed onto AC was obtained from the Langmuir adsorption isotherms using HPLC. The maximum adsorption capacities (at 95% confidence limits of AC for DXM were 111.615 [106.38; 126.85] mg in simulated intestinal environment (pH 6.8 and 78.314 [86.206; 70.422] mg in simulated gastric environment (pH 1.2. The adsorption capacity of AC for DXM in simulated gastric fluid (pH 1.2 was not significantly different from the adoption capacity of AC for DXM in simulated intestinal fluid (pH 6.8. Moreover, the adsorption kinetics behavior of dextromethorphan onto AC followed pseudo-second-order kinetics. Our results show that AC in therapeutically acceptable doses can be beneficial in the majority of oral overdose of DXM.

  8. Displacement cascades and defect annealing in tungsten, Part II: Object kinetic Monte Carlo simulation of tungsten cascade aging

    Energy Technology Data Exchange (ETDEWEB)

    Nandipati, Giridhar, E-mail: giridhar.nandipati@pnnl.gov [Pacific Northwest National Laboratory, Richland, WA (United States); Setyawan, Wahyu; Heinisch, Howard L. [Pacific Northwest National Laboratory, Richland, WA (United States); Roche, Kenneth J. [Pacific Northwest National Laboratory, Richland, WA (United States); Department of Physics, University of Washington, Seattle, WA 98195 (United States); Kurtz, Richard J. [Pacific Northwest National Laboratory, Richland, WA (United States); Wirth, Brian D. [University of Tennessee, Knoxville, TN (United States)

    2015-07-15

    The results of object kinetic Monte Carlo (OKMC) simulations of the annealing of primary cascade damage in bulk tungsten using a comprehensive database of cascades obtained from molecular dynamics (Setyawan et al.) are described as a function of primary knock-on atom (PKA) energy at temperatures of 300, 1025 and 2050 K. An increase in SIA clustering coupled with a decrease in vacancy clustering with increasing temperature, in addition to the disparate mobilities of SIAs versus vacancies, causes an interesting effect of temperature on cascade annealing. The annealing efficiency (the ratio of the number of defects after and before annealing) exhibits an inverse U-shape curve as a function of temperature. The capabilities of the newly developed OKMC code KSOME (kinetic simulations of microstructure evolution) used to carry out these simulations are described.

  9. Displacement cascades and defect annealing in tungsten, Part II: Object kinetic Monte Carlo Simulation of Tungsten Cascade Aging

    Energy Technology Data Exchange (ETDEWEB)

    Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.; Roche, Kenneth J.; Kurtz, Richard J.; Wirth, Brian D.

    2015-07-01

    The results of object kinetic Monte Carlo (OKMC) simulations of the annealing of primary cascade damage in bulk tungsten using a comprehensive database of cascades obtained from molecular dynamics (Setyawan et al.) are described as a function of primary knock-on atom (PKA) energy at temperatures of 300, 1025 and 2050 K. An increase in SIA clustering coupled with a decrease in vacancy clustering with increasing temperature, in addition to the disparate mobilities of SIAs versus vacancies, causes an interesting effect of temperature on cascade annealing. The annealing efficiency (the ratio of the number of defects after and before annealing) exhibits an inverse U-shape curve as a function of temperature. The capabilities of the newly developed OKMC code KSOME (kinetic simulations of microstructure evolution) used to carry out these simulations are described.

  10. Lattice Boltzmann method and gas-kinetic BGK scheme in the low-Mach number viscous flow simulations

    International Nuclear Information System (INIS)

    Xu Kun; He Xiaoyi

    2003-01-01

    Both lattice Boltzmann method (LBM) and the gas-kinetic BGK scheme are based on the numerical discretization of the Boltzmann equation with collisional models, such as, the Bhatnagar-Gross-Krook (BGK) model. LBM tracks limited number of particles and the viscous flow behavior emerges automatically from the intrinsic particle stream and collisions process. On the other hand, the gas-kinetic BGK scheme is a finite volume scheme, where the time-dependent gas distribution function with continuous particle velocity space is constructed and used in the evaluation of the numerical fluxes across cell interfaces. Currently, LBM is mainly used for low Mach number, nearly incompressible flow simulation. For the gas-kinetic scheme, the application is focusing on the high speed compressible flows. In this paper, we are going to compare both schemes in the isothermal low-Mach number flow simulations. The methodology for developing both schemes will be clarified through the introduction of operator splitting Boltzmann model and operator averaging Boltzmann model. From the operator splitting Boltzmann model, the error rooted in many kinetic schemes, which are based on the decoupling of particle transport and collision, can be easily understood. As to the test case, we choose to use the 2D cavity flow since it is one of the most extensively studied cases. Detailed simulation results with different Reynolds numbers, as well as the benchmark solutions, are presented

  11. Insights in time dependent cross compartment sensitivities from ensemble simulations with the fully coupled subsurface-land surface-atmosphere model TerrSysMP

    Science.gov (United States)

    Schalge, Bernd; Rihani, Jehan; Haese, Barbara; Baroni, Gabriele; Erdal, Daniel; Haefliger, Vincent; Lange, Natascha; Neuweiler, Insa; Hendricks-Franssen, Harrie-Jan; Geppert, Gernot; Ament, Felix; Kollet, Stefan; Cirpka, Olaf; Saavedra, Pablo; Han, Xujun; Attinger, Sabine; Kunstmann, Harald; Vereecken, Harry; Simmer, Clemens

    2017-04-01

    Currently, an integrated approach to simulating the earth system is evolving where several compartment models are coupled to achieve the best possible physically consistent representation. We used the model TerrSysMP, which fully couples subsurface, land surface and atmosphere, in a synthetic study that mimicked the Neckar catchment in Southern Germany. A virtual reality run at a high resolution of 400m for the land surface and subsurface and 1.1km for the atmosphere was made. Ensemble runs at a lower resolution (800m for the land surface and subsurface) were also made. The ensemble was generated by varying soil and vegetation parameters and lateral atmospheric forcing among the different ensemble members in a systematic way. It was found that the ensemble runs deviated for some variables and some time periods largely from the virtual reality reference run (the reference run was not covered by the ensemble), which could be related to the different model resolutions. This was for example the case for river discharge in the summer. We also analyzed the spread of model states as function of time and found clear relations between the spread and the time of the year and weather conditions. For example, the ensemble spread of latent heat flux related to uncertain soil parameters was larger under dry soil conditions than under wet soil conditions. Another example is that the ensemble spread of atmospheric states was more influenced by uncertain soil and vegetation parameters under conditions of low air pressure gradients (in summer) than under conditions with larger air pressure gradients in winter. The analysis of the ensemble of fully coupled model simulations provided valuable insights in the dynamics of land-atmosphere feedbacks which we will further highlight in the presentation.

  12. Variations in calcite growth kinetics with surface topography: molecular dynamics simulations and process-based growth kinetics modelling

    NARCIS (Netherlands)

    Wolthers, M.; Di Tommaso, D.; Du, Zhimei; de Leeuw, Nora H.

    2013-01-01

    It is generally accepted that cation dehydration is the rate-limiting step to crystal growth from aqueous solution. Here we employ classical molecular dynamics simulations to show that the water exchange frequency at structurally distinct calcium sites in the calcite surface varies by about two

  13. Lattice Boltzmann Simulation of Kinetic Isotope Effect During Snow Crystal Formation

    Science.gov (United States)

    Lu, G.; Depaolo, D. J.; Kang, Q.; Zhang, D.

    2007-12-01

    The isotopic composition of precipitation, especially that of snow, plays a special role in the global hydrological cycle and in reconstruction of past climates using polar ice cores. The fractionation of the major water isotope species (HHO, HDO, HHO-18) during ice crystal formation is critical to understanding the global distribution of isotopes in precipitation. Ice crystal growth in clouds is traditionally treated with a spherically-symmetric steady state diffusion model, with semi-empirical modifications added to account for ventilation and for complex crystal morphology. Although it is known that crystal growth rate, which depends largely on the degree of vapor over- saturation, determines crystal morphology, there are no quantitative models that relate morphology to the vapor saturation factor. Since kinetic (vapor phase diffusion-controlled) isotopic fractionation also depends on growth rate, there should be direct relationships between vapor saturation, crystal morphology, and crystal isotopic composition. We use a 2D lattice Boltzmann model to simulate diffusion-controlled ice crystal growth from vapor- oversaturated air. In the model, crystals grow solely according to the diffusive fluxes just above the crystal surfaces, and hence crystal morphology arises from the initial and boundary conditions in the model and does not need to be specified a priori. Crystal growth patterns can be varied between random growth and deterministic growth (along the maximum concentration gradient for example). The input parameters needed are the isotope- dependent vapor deposition rate constant (k) and the water vapor diffusivity in air (D). The values of both k and D can be computed from kinetic theory, and there are also experimentally determined values of D. The deduced values of k are uncertain to the extent that the condensation coefficient for ice is uncertain. The ratio D/k is a length (order 1 micron) that determines the minimum scale of dendritic growth features

  14. Supporting interpretation of dynamic simulation. Application to chemical kinetic models; Aides a l`interpretation de simulations dynamiques. Application aux modeles de cinetique chimique

    Energy Technology Data Exchange (ETDEWEB)

    Braunschweig, B

    1998-04-22

    Numerous scientific and technical domains make constant use of dynamical simulations. Such simulators are put in the hands of a growing number of users. This phenomenon is due both to the extraordinary increase in computing performance, and to better graphical user interfaces which make simulation models easy to operate. But simulators are still computer programs which produce series of numbers from other series of numbers, even if they are displayed graphically. This thesis presents new interaction paradigms between a dynamical simulator and its user. The simulator produces a self-made interpretation of its results, thanks to a dedicated representation of its domain with objects. It shows dominant cyclic mechanisms identified by their instantaneous loop gain estimates, it uses a notion of episodes for splitting the simulation into homogeneous time intervals, and completes this by animations which rely on the graphical structure of the system. These new approaches are demonstrated with examples from chemical kinetics, because of the energic and exemplary characteristics of the encountered behaviors. They are implemented in the Spike software, Software Platform for Interactive Chemical Kinetics Experiments. Similar concepts are also shown in two other domains: interpretation of seismic wave propagation, and simulation of large projects. (author) 95 refs.

  15. Analysis of insulation material deterioration under the LOCA simulated environment on the basis of reaction kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Okada, Sohei; Kusama, Yasuo; Ito, Masayuki; Yagi, Toshiaki; Yoshikawa, Masato (Japan Atomic Energy Research Inst., Takasaki, Gunma. Takasaki Radiation Chemistry Research Establishment)

    1982-12-01

    In the type test of the electric cables installed in reactor containment vessels, it is considerably difficult to perform the testing over a year once in a while to simulate the accidental environment containing radiation and high temperature steam. Two requirements which seem to be more realistic as compared with the above mentioned testing method are inconsistent with each other. To solve this problem, a general rule of deterioration or the expression by an equation is necessary, which enables the extrapolation to show that a short term testing stands on the safety side. The authors have tried to numerically analyze the change of mechanical characteristics of ethylene-propylene rubber (EPR) and Hypalon which are, important as the materials for PH cables (fire-retardant, EP rubber-insulated, chlorosulfonated polyethylene-sheathed cable), in a complex environment of radiation, steam and chemical spray simulating PWR LOCA conditions. In this report, a method is proposed to analyze and estimate the properties by the regression analysis technique on the basis of reaction kinetics, and the analyzed results are described in the order of experiment, analysis method and the results and consideration. The deterioration of the elongation P = e/esub(o) of EPR and Hypalon in the above described complex environment can be represented by the equation - dP/dt = KPsup(n). The exponent n varied in the cases when air is contained or not in that environment, suggesting that the different reactions are dominant in both conditions, respectively. For EPR, n was close to 2 if air was not contained and close to 1 if air was contained in the system.

  16. Steady state likelihood ratio sensitivity analysis for stiff kinetic Monte Carlo simulations.

    Science.gov (United States)

    Núñez, M; Vlachos, D G

    2015-01-28

    Kinetic Monte Carlo simulation is an integral tool in the study of complex physical phenomena present in applications ranging from heterogeneous catalysis to biological systems to crystal growth and atmospheric sciences. Sensitivity analysis is useful for identifying important parameters and rate-determining steps, but the finite-difference application of sensitivity analysis is computationally demanding. Techniques based on the likelihood ratio method reduce the computational cost of sensitivity analysis by obtaining all gradient information in a single run. However, we show that disparity in time scales of microscopic events, which is ubiquitous in real systems, introduces drastic statistical noise into derivative estimates for parameters affecting the fast events. In this work, the steady-state likelihood ratio sensitivity analysis is extended to singularly perturbed systems by invoking partial equilibration for fast reactions, that is, by working on the fast and slow manifolds of the chemistry. Derivatives on each time scale are computed independently and combined to the desired sensitivity coefficients to considerably reduce the noise in derivative estimates for stiff systems. The approach is demonstrated in an analytically solvable linear system.

  17. MOLECULAR DYNAMICS SIMULATION OF KINETIC RESOLUTION OF RACEMIC ALCOHOL USING BURKHOLDERIA CEPACIA LIPASE IN ORGANIC SOLVENTS

    Directory of Open Access Journals (Sweden)

    A. C. Mathpati

    2018-03-01

    Full Text Available Lipases, a subclass of hydrolases, have gained a lot of importance as they can catalyze esterification, transesterification and hydrolysis reaction in non-aqueous media. Lipases are also widely used for kinetic resolution of racemic alcohols into enantiopure compounds. The lipase activity is affected by organic solvents due to changes in the conformational rigidity of enzymes, the active site, or altering the solvation of the transition state. The activity of lipases strongly depends on the logP value of solvents. Molecular dynamics (MD can help to understand the effect of solvents on lipase conformation as well as protein-ligand complex. In this work, MD simulations of Burkholderia cepacia lipase (BCL and complex between R and S conformation of acetylated form of 1-phenylethanol with BCL using gromacs have been carried in various organic solvents. The RMSD values were within the range of 0.15 to 0.20 nm and radius of gyration was found to be with 1.65 to 1.9 nm. Major changes in the B factor compared to reference structure were observed between residues 60 to 80, 120 to 150 and 240 to 260. Higher unfolding was observed in toluene and diethyl ether compared to hexane and acetonitrile. R acetylated complex was found to favorably bind BCL compared to S form. The predicted enantioselectivity were in good agreement with the experimental data.

  18. An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

    Directory of Open Access Journals (Sweden)

    Kehua Zhong

    2017-07-01

    Full Text Available The Li+ diffusion coefficients in Li+-adsorbed graphene systems were determined by combining first-principle calculations based on density functional theory with Kinetic Monte Carlo simulations. The calculated results indicate that the interactions between Li ions have a very important influence on lithium diffusion. Based on energy barriers directly obtained from first-principle calculations for single-Li+ and two-Li+ adsorbed systems, a new equation predicting energy barriers with more than two Li ions was deduced. Furthermore, it is found that the temperature dependence of Li+ diffusion coefficients fits well to the Arrhenius equation, rather than meeting the equation from electrochemical impedance spectroscopy applied to estimate experimental diffusion coefficients. Moreover, the calculated results also reveal that Li+ concentration dependence of diffusion coefficients roughly fits to the equation from electrochemical impedance spectroscopy in a low concentration region; however, it seriously deviates from the equation in a high concentration region. So, the equation from electrochemical impedance spectroscopy technique could not be simply used to estimate the Li+ diffusion coefficient for all Li+-adsorbed graphene systems with various Li+ concentrations. Our work suggests that interactions between Li ions, and among Li ion and host atoms will influence the Li+ diffusion, which determines that the Li+ intercalation dependence of Li+ diffusion coefficient should be changed and complex.

  19. Synchrotron emission diagnostic of full-orbit kinetic simulations of runaway electrons in tokamaks plasmas

    Science.gov (United States)

    Carbajal Gomez, Leopoldo; Del-Castillo-Negrete, Diego

    2017-10-01

    Developing avoidance or mitigation strategies of runaway electrons (RE) for the safe operation of ITER is imperative. Synchrotron radiation (SR) of RE is routinely used in current tokamak experiments to diagnose RE. We present the results of a newly developed camera diagnostic of SR for full-orbit kinetic simulations of RE in DIII-D-like plasmas that simultaneously includes: full-orbit effects, information of the spectral and angular distribution of SR of each electron, and basic geometric optics of a camera. We observe a strong dependence of the SR measured by the camera on the pitch angle distribution of RE, namely we find that crescent shapes of the SR on the camera pictures relate to RE distributions with small pitch angles, while ellipse shapes relate to distributions of RE with larger pitch angles. A weak dependence of the SR measured by the camera with the RE energy, value of the q-profile at the edge, and the chosen range of wavelengths is found. Furthermore, we observe that oversimplifying the angular distribution of the SR changes the synchrotron spectra and overestimates its amplitude. Research sponsored by the LDRD Program of ORNL, managed by UT-Battelle, LLC, for the U. S. DoE.

  20. Kinetic and kinematic analysis of stamping impacts during simulated rucking in rugby union.

    Science.gov (United States)

    Oudshoorn, Bodil Y; Driscoll, Heather F; Dunn, Marcus; James, David

    2018-04-01

    Laceration injuries account for up to 23% of injuries in rugby union. They are frequently caused by studded footwear as a result of a player stamping onto another player during the ruck. Little is known about the kinetics and kinematics of rugby stamping impacts; current test methods assessing laceration injury risk of stud designs therefore lack informed test parameters. In this study, twelve participants stamped on an anthropomorphic test device in a one-on-one simulated ruck setting. Velocity and inclination angle of the foot prior to impact was determined from high-speed video footage. Total stamping force and individual stud force were measured using pressure sensors. Mean foot inbound velocity was 4.3 m ∙ s -1 (range 2.1-6.3 m ∙ s -1 ). Mean peak total force was 1246 N and mean peak stud force was 214 N. The total mean effective mass during stamping was 6.6 kg (range: 1.6-13.5 kg) and stud effective mass was 1.2 kg (range: 0.5-2.9 kg). These results provide representative test parameters for mechanical test devices designed to assess laceration injury risk of studded footwear for rugby union.

  1. Plane shear flows of frictionless spheres: Kinetic theory and 3D soft-sphere discrete element method simulations

    Science.gov (United States)

    Vescovi, D.; Berzi, D.; Richard, P.; Brodu, N.

    2014-05-01

    We use existing 3D Discrete Element simulations of simple shear flows of spheres to evaluate the radial distribution function at contact that enables kinetic theory to correctly predict the pressure and the shear stress, for different values of the collisional coefficient of restitution. Then, we perform 3D Discrete Element simulations of plane flows of frictionless, inelastic spheres, sheared between walls made bumpy by gluing particles in a regular array, at fixed average volume fraction and distance between the walls. The results of the numerical simulations are used to derive boundary conditions appropriated in the cases of large and small bumpiness. Those boundary conditions are, then, employed to numerically integrate the differential equations of Extended Kinetic Theory, where the breaking of the molecular chaos assumption at volume fraction larger than 0.49 is taken into account in the expression of the dissipation rate. We show that the Extended Kinetic Theory is in very good agreement with the numerical simulations, even for coefficients of restitution as low as 0.50. When the bumpiness is increased, we observe that some of the flowing particles are stuck in the gaps between the wall spheres. As a consequence, the walls are more dissipative than expected, and the flows resemble simple shear flows, i.e., flows of rather constant volume fraction and granular temperature.

  2. Plane shear flows of frictionless spheres: Kinetic theory and 3D soft-sphere discrete element method simulations

    International Nuclear Information System (INIS)

    Vescovi, D.; Berzi, D.; Richard, P.; Brodu, N.

    2014-01-01

    We use existing 3D Discrete Element simulations of simple shear flows of spheres to evaluate the radial distribution function at contact that enables kinetic theory to correctly predict the pressure and the shear stress, for different values of the collisional coefficient of restitution. Then, we perform 3D Discrete Element simulations of plane flows of frictionless, inelastic spheres, sheared between walls made bumpy by gluing particles in a regular array, at fixed average volume fraction and distance between the walls. The results of the numerical simulations are used to derive boundary conditions appropriated in the cases of large and small bumpiness. Those boundary conditions are, then, employed to numerically integrate the differential equations of Extended Kinetic Theory, where the breaking of the molecular chaos assumption at volume fraction larger than 0.49 is taken into account in the expression of the dissipation rate. We show that the Extended Kinetic Theory is in very good agreement with the numerical simulations, even for coefficients of restitution as low as 0.50. When the bumpiness is increased, we observe that some of the flowing particles are stuck in the gaps between the wall spheres. As a consequence, the walls are more dissipative than expected, and the flows resemble simple shear flows, i.e., flows of rather constant volume fraction and granular temperature

  3. Fully non-linear multi-species Fokker-Planck-Landau collisions for gyrokinetic particle-in-cell simulations of fusion plasma

    Science.gov (United States)

    Hager, Robert; Yoon, E. S.; Ku, S.; D'Azevedo, E. F.; Worley, P. H.; Chang, C. S.

    2015-11-01

    We describe the implementation, and application of a time-dependent, fully nonlinear multi-species Fokker-Planck-Landau collision operator based on the single-species work of Yoon and Chang [Phys. Plasmas 21, 032503 (2014)] in the full-function gyrokinetic particle-in-cell codes XGC1 [Ku et al., Nucl. Fusion 49, 115021 (2009)] and XGCa. XGC simulations include the pedestal and scrape-off layer, where significant deviations of the particle distribution function from a Maxwellian can occur. Thus, in order to describe collisional effects on neoclassical and turbulence physics accurately, the use of a non-linear collision operator is a necessity. Our collision operator is based on a finite volume method using the velocity-space distribution functions sampled from the marker particles. Since the same fine configuration space mesh is used for collisions and the Poisson solver, the workload due to collisions can be comparable to or larger than the workload due to particle motion. We demonstrate that computing time spent on collisions can be kept affordable by applying advanced parallelization strategies while conserving mass, momentum, and energy to reasonable accuracy. We also show results of production scale XGCa simulations in the H-mode pedestal and compare to conventional theory. Work supported by US DOE OFES and OASCR.

  4. Estimation of the Botanical Composition of Clover-Grass Leys from RGB Images Using Data Simulation and Fully Convolutional Neural Networks

    Science.gov (United States)

    Steen, Kim Arild; Green, Ole; Karstoft, Henrik

    2017-01-01

    Optimal fertilization of clover-grass fields relies on knowledge of the clover and grass fractions. This study shows how knowledge can be obtained by analyzing images collected in fields automatically. A fully convolutional neural network was trained to create a pixel-wise classification of clover, grass, and weeds in red, green, and blue (RGB) images of clover-grass mixtures. The estimated clover fractions of the dry matter from the images were found to be highly correlated with the real clover fractions of the dry matter, making this a cheap and non-destructive way of monitoring clover-grass fields. The network was trained solely on simulated top-down images of clover-grass fields. This enables the network to distinguish clover, grass, and weed pixels in real images. The use of simulated images for training reduces the manual labor to a few hours, as compared to more than 3000 h when all the real images are annotated for training. The network was tested on images with varied clover/grass ratios and achieved an overall pixel classification accuracy of 83.4%, while estimating the dry matter clover fraction with a standard deviation of 7.8%. PMID:29258215

  5. Comparison between a coupled 1D-2D model and a fully 2D model for supercritical flow simulation in crossroads

    KAUST Repository

    Ghostine, Rabih

    2014-12-01

    In open channel networks, flow is usually approximated by the one-dimensional (1D) Saint-Venant equations coupled with an empirical junction model. In this work, a comparison in terms of accuracy and computational cost between a coupled 1D-2D shallow water model and a fully two-dimensional (2D) model is presented. The paper explores the ability of a coupled model to simulate the flow processes during supercritical flows in crossroads. This combination leads to a significant reduction in the computational time, as a 1D approach is used in branches and a 2D approach is employed in selected areas only where detailed flow information is essential. Overall, the numerical results suggest that the coupled model is able to accurately simulate the main flow processes. In particular, hydraulic jumps, recirculation zones, and discharge distribution are reasonably well reproduced and clearly identified. Overall, the proposed model leads to a 30% reduction in run times. © 2014 International Association for Hydro-Environment Engineering and Research.

  6. A model for plasticity kinetics and its role in simulating the dynamic behavior of Fe at high strain rates

    Energy Technology Data Exchange (ETDEWEB)

    Colvin, J D; Minich, R W; Kalantar, D H

    2007-03-29

    The recent diagnostic capability of the Omega laser to study solid-solid phase transitions at pressures greater than 10 GPa and at strain rates exceeding 10{sup 7} s{sup -1} has also provided valuable information on the dynamic elastic-plastic behavior of materials. We have found, for example, that plasticity kinetics modifies the effective loading and thermodynamic paths of the material. In this paper we derive a kinetics equation for the time-dependent plastic response of the material to dynamic loading, and describe the model's implementation in a radiation-hydrodynamics computer code. This model for plasticity kinetics incorporates the Gilman model for dislocation multiplication and saturation. We discuss the application of this model to the simulation of experimental velocity interferometry data for experiments on Omega in which Fe was shock compressed to pressures beyond the {alpha}-to-{var_epsilon} phase transition pressure. The kinetics model is shown to fit the data reasonably well in this high strain rate regime and further allows quantification of the relative contributions of dislocation multiplication and drag. The sensitivity of the observed signatures to the kinetics model parameters is presented.

  7. Evaluation of the interindividual human variation in bioactivation of methyleugenol using physiologically based kinetic modeling and Monte Carlo simulations

    Energy Technology Data Exchange (ETDEWEB)

    Al-Subeihi, Ala' A.A., E-mail: subeihi@yahoo.com [Division of Toxicology, Wageningen University, Tuinlaan 5, 6703 HE Wageningen (Netherlands); BEN-HAYYAN-Aqaba International Laboratories, Aqaba Special Economic Zone Authority (ASEZA), P. O. Box 2565, Aqaba 77110 (Jordan); Alhusainy, Wasma; Kiwamoto, Reiko; Spenkelink, Bert [Division of Toxicology, Wageningen University, Tuinlaan 5, 6703 HE Wageningen (Netherlands); Bladeren, Peter J. van [Division of Toxicology, Wageningen University, Tuinlaan 5, 6703 HE Wageningen (Netherlands); Nestec S.A., Avenue Nestlé 55, 1800 Vevey (Switzerland); Rietjens, Ivonne M.C.M.; Punt, Ans [Division of Toxicology, Wageningen University, Tuinlaan 5, 6703 HE Wageningen (Netherlands)

    2015-03-01

    The present study aims at predicting the level of formation of the ultimate carcinogenic metabolite of methyleugenol, 1′-sulfooxymethyleugenol, in the human population by taking variability in key bioactivation and detoxification reactions into account using Monte Carlo simulations. Depending on the metabolic route, variation was simulated based on kinetic constants obtained from incubations with a range of individual human liver fractions or by combining kinetic constants obtained for specific isoenzymes with literature reported human variation in the activity of these enzymes. The results of the study indicate that formation of 1′-sulfooxymethyleugenol is predominantly affected by variation in i) P450 1A2-catalyzed bioactivation of methyleugenol to 1′-hydroxymethyleugenol, ii) P450 2B6-catalyzed epoxidation of methyleugenol, iii) the apparent kinetic constants for oxidation of 1′-hydroxymethyleugenol, and iv) the apparent kinetic constants for sulfation of 1′-hydroxymethyleugenol. Based on the Monte Carlo simulations a so-called chemical-specific adjustment factor (CSAF) for intraspecies variation could be derived by dividing different percentiles by the 50th percentile of the predicted population distribution for 1′-sulfooxymethyleugenol formation. The obtained CSAF value at the 90th percentile was 3.2, indicating that the default uncertainty factor of 3.16 for human variability in kinetics may adequately cover the variation within 90% of the population. Covering 99% of the population requires a larger uncertainty factor of 6.4. In conclusion, the results showed that adequate predictions on interindividual human variation can be made with Monte Carlo-based PBK modeling. For methyleugenol this variation was observed to be in line with the default variation generally assumed in risk assessment. - Highlights: • Interindividual human differences in methyleugenol bioactivation were simulated. • This was done using in vitro incubations, PBK modeling

  8. Evaluation of the interindividual human variation in bioactivation of methyleugenol using physiologically based kinetic modeling and Monte Carlo simulations

    International Nuclear Information System (INIS)

    Al-Subeihi, Ala' A.A.; Alhusainy, Wasma; Kiwamoto, Reiko; Spenkelink, Bert; Bladeren, Peter J. van; Rietjens, Ivonne M.C.M.; Punt, Ans

    2015-01-01

    The present study aims at predicting the level of formation of the ultimate carcinogenic metabolite of methyleugenol, 1′-sulfooxymethyleugenol, in the human population by taking variability in key bioactivation and detoxification reactions into account using Monte Carlo simulations. Depending on the metabolic route, variation was simulated based on kinetic constants obtained from incubations with a range of individual human liver fractions or by combining kinetic constants obtained for specific isoenzymes with literature reported human variation in the activity of these enzymes. The results of the study indicate that formation of 1′-sulfooxymethyleugenol is predominantly affected by variation in i) P450 1A2-catalyzed bioactivation of methyleugenol to 1′-hydroxymethyleugenol, ii) P450 2B6-catalyzed epoxidation of methyleugenol, iii) the apparent kinetic constants for oxidation of 1′-hydroxymethyleugenol, and iv) the apparent kinetic constants for sulfation of 1′-hydroxymethyleugenol. Based on the Monte Carlo simulations a so-called chemical-specific adjustment factor (CSAF) for intraspecies variation could be derived by dividing different percentiles by the 50th percentile of the predicted population distribution for 1′-sulfooxymethyleugenol formation. The obtained CSAF value at the 90th percentile was 3.2, indicating that the default uncertainty factor of 3.16 for human variability in kinetics may adequately cover the variation within 90% of the population. Covering 99% of the population requires a larger uncertainty factor of 6.4. In conclusion, the results showed that adequate predictions on interindividual human variation can be made with Monte Carlo-based PBK modeling. For methyleugenol this variation was observed to be in line with the default variation generally assumed in risk assessment. - Highlights: • Interindividual human differences in methyleugenol bioactivation were simulated. • This was done using in vitro incubations, PBK modeling

  9. A kinetic model to simulate the effect of cooking time-temperature on the gastric digestion of meat

    OpenAIRE

    Kondjoyan, Alain; Daudin, Jean-Dominique; Portanguen, Stéphane; Aubry, Laurent; Sante-Lhoutellier, Veronique

    2014-01-01

    A kinetic model was developed to predict the effect of cooking time and temperature on the digestibility of myofibrillar proteins. The predictions were confronted to the measurement of the in vitro digestibility of myofibrillar proteins coming from either slices of beef meat heated in water bath or from a piece of meat roasted in a domestic oven. The model was able to simulate the in vitro measurements for the meat pieces of different sizes cooked under different condi...

  10. Simulation Kinetics of Austenitic Phase Transformation in Ti+Nb Stabilized IF and Microalloyed Steels

    Science.gov (United States)

    Ghosh, Sumit; Dasharath, S. M.; Mula, Suhrit

    2018-05-01

    In the present study, the influence of cooling rates (low to ultrafast) on diffusion controlled and displacive transformation of Ti-Nb IF and microalloyed steels has been thoroughly investigated. Mechanisms of nucleation and formation of non-equiaxed ferrite morphologies (i.e., acicular ferrite and bainitic ferrite) have been analyzed in details. The continuous cooling transformation behavior has been studied in a thermomechanical simulator (Gleeble 3800) using the cooling rates of 1-150 °C/s. On the basis of the dilatometric analysis of each cooling rate, continuous cooling transformation (CCT) diagrams have been constructed for both the steels to correlate the microstructural features at each cooling rate in different critical zones. In the case of the IF steel, massive ferrite grains along with granular bainite structures have been developed at cooling rates > 120 °C/s. On the other hand, a mixture of lath bainitic and lath martensite structures has been formed at a cooling rate of 80 °C/s in the microalloyed steel. A strong dependence of the cooling rates and C content on the microstructures and mechanical properties has been established. The steel samples that were fast cooled to a mixture of bainite ferrite and martensite showed a significant improvement of impact toughness and hardness (157 J, for IF steel and 174 J for microalloyed steel) as compared to that of the as-received specimens (133 J for IF steel and 116 J for microalloyed steel). Thus, it can be concluded that the hardness and impact toughness properties are correlated well with the microstructural constituents as indicated by the CCT diagram. Transformation mechanisms and kinetics of austenitic transformation to different phase morphologies at various cooling rates have been discussed in details to correlate microstructural evolution and mechanical properties.

  11. Coupling of kinetic Monte Carlo simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling

    International Nuclear Information System (INIS)

    Schaefer, C.; Jansen, A. P. J.

    2013-01-01

    We have developed a method to couple kinetic Monte Carlo simulations of surface reactions at a molecular scale to transport equations at a macroscopic scale. This method is applicable to steady state reactors. We use a finite difference upwinding scheme and a gap-tooth scheme to efficiently use a limited amount of kinetic Monte Carlo simulations. In general the stochastic kinetic Monte Carlo results do not obey mass conservation so that unphysical accumulation of mass could occur in the reactor. We have developed a method to perform mass balance corrections that is based on a stoichiometry matrix and a least-squares problem that is reduced to a non-singular set of linear equations that is applicable to any surface catalyzed reaction. The implementation of these methods is validated by comparing numerical results of a reactor simulation with a unimolecular reaction to an analytical solution. Furthermore, the method is applied to two reaction mechanisms. The first is the ZGB model for CO oxidation in which inevitable poisoning of the catalyst limits the performance of the reactor. The second is a model for the oxidation of NO on a Pt(111) surface, which becomes active due to lateral interaction at high coverages of oxygen. This reaction model is based on ab initio density functional theory calculations from literature.

  12. In-silico analysis on biofabricating vascular networks using kinetic Monte Carlo simulations

    International Nuclear Information System (INIS)

    Sun, Yi; Yang, Xiaofeng; Wang, Qi

    2014-01-01

    We present a computational modeling approach to study the fusion of multicellular aggregate systems in a novel scaffold-less biofabrication process, known as ‘bioprinting’. In this novel technology, live multicellular aggregates are used as fundamental building blocks to make tissues or organs (collectively known as the bio-constructs,) via the layer-by-layer deposition technique or other methods; the printed bio-constructs embedded in maturogens, consisting of nutrient-rich bio-compatible hydrogels, are then placed in bioreactors to undergo the cellular aggregate fusion process to form the desired functional bio-structures. Our approach reported here is an agent-based modeling method, which uses the kinetic Monte Carlo (KMC) algorithm to evolve the cellular system on a lattice. In this method, the cells and the hydrogel media, in which cells are embedded, are coarse-grained to material’s points on a three-dimensional (3D) lattice, where the cell–cell and cell–medium interactions are quantified by adhesion and cohesion energies. In a multicellular aggregate system with a fixed number of cells and fixed amount of hydrogel media, where the effect of cell differentiation, proliferation and death are tactically neglected, the interaction energy is primarily dictated by the interfacial energy between cell and cell as well as between cell and medium particles on the lattice, respectively, based on the differential adhesion hypothesis. By using the transition state theory to track the time evolution of the multicellular system while minimizing the interfacial energy, KMC is shown to be an efficient time-dependent simulation tool to study the evolution of the multicellular aggregate system. In this study, numerical experiments are presented to simulate fusion and cell sorting during the biofabrication process of vascular networks, in which the bio-constructs are fabricated via engineering designs. The results predict the feasibility of fabricating the vascular

  13. In-silico analysis on biofabricating vascular networks using kinetic Monte Carlo simulations.

    Science.gov (United States)

    Sun, Yi; Yang, Xiaofeng; Wang, Qi

    2014-03-01

    We present a computational modeling approach to study the fusion of multicellular aggregate systems in a novel scaffold-less biofabrication process, known as 'bioprinting'. In this novel technology, live multicellular aggregates are used as fundamental building blocks to make tissues or organs (collectively known as the bio-constructs,) via the layer-by-layer deposition technique or other methods; the printed bio-constructs embedded in maturogens, consisting of nutrient-rich bio-compatible hydrogels, are then placed in bioreactors to undergo the cellular aggregate fusion process to form the desired functional bio-structures. Our approach reported here is an agent-based modeling method, which uses the kinetic Monte Carlo (KMC) algorithm to evolve the cellular system on a lattice. In this method, the cells and the hydrogel media, in which cells are embedded, are coarse-grained to material's points on a three-dimensional (3D) lattice, where the cell-cell and cell-medium interactions are quantified by adhesion and cohesion energies. In a multicellular aggregate system with a fixed number of cells and fixed amount of hydrogel media, where the effect of cell differentiation, proliferation and death are tactically neglected, the interaction energy is primarily dictated by the interfacial energy between cell and cell as well as between cell and medium particles on the lattice, respectively, based on the differential adhesion hypothesis. By using the transition state theory to track the time evolution of the multicellular system while minimizing the interfacial energy, KMC is shown to be an efficient time-dependent simulation tool to study the evolution of the multicellular aggregate system. In this study, numerical experiments are presented to simulate fusion and cell sorting during the biofabrication process of vascular networks, in which the bio-constructs are fabricated via engineering designs. The results predict the feasibility of fabricating the vascular structures

  14. A kinetic model and simulation of starch saccharification and simultaneous ethanol fermentation by amyloglucosidase and Zymomonas mobilis

    Energy Technology Data Exchange (ETDEWEB)

    Lee, C G [Michigan Univ., Ann Arbor, MI (United States). Dept. of Chemical Engineering; Kim, C H; Rhee, S K [Korea Inst. of Science and Technology, Taejon (Korea, Republic of). Genetic Engineering Research Inst.

    1992-07-01

    A mathematical model is described for the simultaneous saccharification and ethanol fermentation (SSF) of sago starch using amyloglycosidase (AMG) and Zymomonas mobilis. By introducing the degree of polymerization (DP) of oligosaccharides produced from sago starch treated with {alpha}-amylase, a series of Michaelis-Menten equations was obtained. After determining kinetic parameters from the results of simple experiments and from the subsite mapping theory, this model was adapted to simulate the SSF process. The results of simulation for SSF are in good agreement with experimental results. (orig.).

  15. Self-learning kinetic Monte Carlo simulations of diffusion in ferromagnetic α-Fe-Si alloys

    Science.gov (United States)

    Nandipati, Giridhar; Jiang, Xiujuan; Vemuri, Rama S.; Mathaudhu, Suveen; Rohatgi, Aashish

    2018-01-01

    Diffusion of Si atom and vacancy in the A2-phase of α-Fe-Si alloys in the ferromagnetic state, with and without magnetic order and in various temperature ranges, are studied using AKSOME, an on-lattice self-learning KMC code. Diffusion of the Si atom and the vacancy are studied in the dilute limit and up to 12 at.% Si, respectively, in the temperature range 350-700 K. Local Si neighborhood dependent activation energies for vacancy hops were calculated on-the-fly using a broken-bond model based on pairwise interaction. The migration barrier and prefactor for the Si diffusion in the dilute limit were obtained and found to agree with published data within the limits of uncertainty. Simulations results show that the prefactor and the migration barrier for the Si diffusion are approximately an order of magnitude higher, and a tenth of an electron-volt higher, respectively, in the magnetic disordered state than in the fully ordered state. However, the net result is that magnetic disorder does not have a significant effect on Si diffusivity within the range of parameters studied in this work. Nevertheless, with increasing temperature, the magnetic disorder increases and its effect on the Si diffusivity also increases. In the case of vacancy diffusion, with increasing Si concentration, its diffusion prefactor decreases while the migration barrier more or less remained constant and the effect of magnetic disorder increases with Si concentration. Important vacancy-Si/Fe atom exchange processes and their activation barriers were identified, and the effect of energetics on ordered phase formation in Fe-Si alloys are discussed.

  16. Fully nonlinear time-domain simulation of a backward bent duct buoy floating wave energy converter using an acceleration potential method

    Directory of Open Access Journals (Sweden)

    Kyoung-Rok Lee

    2013-12-01

    Full Text Available A floating Oscillating Water Column (OWC wave energy converter, a Backward Bent Duct Buoy (BBDB, was simulated using a state-of-the-art, two-dimensional, fully-nonlinear Numerical Wave Tank (NWT technique. The hydrodynamic performance of the floating OWC device was evaluated in the time domain. The acceleration potential method, with a full-updated kernel matrix calculation associated with a mode decomposition scheme, was implemented to obtain accurate estimates of the hydrodynamic force and displacement of a freely floating BBDB. The developed NWT was based on the potential theory and the boundary element method with constant panels on the boundaries. The mixed Eulerian-Lagrangian (MEL approach was employed to capture the nonlinear free surfaces inside the chamber that interacted with a pneumatic pressure, induced by the time-varying airflow velocity at the air duct. A special viscous damping was applied to the chamber free surface to represent the viscous energy loss due to the BBDB's shape and motions. The viscous damping coefficient was properly selected using a comparison of the experimental data. The calculated surface elevation, inside and outside the chamber, with a tuned viscous damping correlated reasonably well with the experimental data for various incident wave conditions. The conservation of the total wave energy in the computational domain was confirmed over the entire range of wave frequencies.

  17. Assessment of input function distortions on kinetic model parameters in simulated dynamic 82Rb PET perfusion studies

    International Nuclear Information System (INIS)

    Meyer, Carsten; Peligrad, Dragos-Nicolae; Weibrecht, Martin

    2007-01-01

    Cardiac 82 rubidium dynamic PET studies allow quantifying absolute myocardial perfusion by using tracer kinetic modeling. Here, the accurate measurement of the input function, i.e. the tracer concentration in blood plasma, is a major challenge. This measurement is deteriorated by inappropriate temporal sampling, spillover, etc. Such effects may influence the measured input peak value and the measured blood pool clearance. The aim of our study is to evaluate the effect of input function distortions on the myocardial perfusion as estimated by the model. To this end, we simulate noise-free myocardium time activity curves (TACs) with a two-compartment kinetic model. The input function to the model is a generic analytical function. Distortions of this function have been introduced by varying its parameters. Using the distorted input function, the compartment model has been fitted to the simulated myocardium TAC. This analysis has been performed for various sets of model parameters covering a physiologically relevant range. The evaluation shows that ±10% error in the input peak value can easily lead to ±10-25% error in the model parameter K 1 , which relates to myocardial perfusion. Variations in the input function tail are generally less relevant. We conclude that an accurate estimation especially of the plasma input peak is crucial for a reliable kinetic analysis and blood flow estimation

  18. On the use of kinetic energy preserving DG-schemes for large eddy simulation

    Science.gov (United States)

    Flad, David; Gassner, Gregor

    2017-12-01

    Recently, element based high order methods such as Discontinuous Galerkin (DG) methods and the closely related flux reconstruction (FR) schemes have become popular for compressible large eddy simulation (LES). Element based high order methods with Riemann solver based interface numerical flux functions offer an interesting dispersion dissipation behavior for multi-scale problems: dispersion errors are very low for a broad range of scales, while dissipation errors are very low for well resolved scales and are very high for scales close to the Nyquist cutoff. In some sense, the inherent numerical dissipation caused by the interface Riemann solver acts as a filter of high frequency solution components. This observation motivates the trend that element based high order methods with Riemann solvers are used without an explicit LES model added. Only the high frequency type inherent dissipation caused by the Riemann solver at the element interfaces is used to account for the missing sub-grid scale dissipation. Due to under-resolution of vortical dominated structures typical for LES type setups, element based high order methods suffer from stability issues caused by aliasing errors of the non-linear flux terms. A very common strategy to fight these aliasing issues (and instabilities) is so-called polynomial de-aliasing, where interpolation is exchanged with projection based on an increased number of quadrature points. In this paper, we start with this common no-model or implicit LES (iLES) DG approach with polynomial de-aliasing and Riemann solver dissipation and review its capabilities and limitations. We find that the strategy gives excellent results, but only when the resolution is such, that about 40% of the dissipation is resolved. For more realistic, coarser resolutions used in classical LES e.g. of industrial applications, the iLES DG strategy becomes quite inaccurate. We show that there is no obvious fix to this strategy, as adding for instance a sub

  19. Kinetic Monte Carlo simulations compared with continuum models and experimental properties of pattern formation during ion beam sputtering

    International Nuclear Information System (INIS)

    Chason, E; Chan, W L

    2009-01-01

    Kinetic Monte Carlo simulations model the evolution of surfaces during low energy ion bombardment using atomic level mechanisms of defect formation, recombination and surface diffusion. Because the individual kinetic processes are completely determined, the resulting morphological evolution can be directly compared with continuum models based on the same mechanisms. We present results of simulations based on a curvature-dependent sputtering mechanism and diffusion of mobile surface defects. The results are compared with a continuum linear instability model based on the same physical processes. The model predictions are found to be in good agreement with the simulations for predicting the early-stage morphological evolution and the dependence on processing parameters such as the flux and temperature. This confirms that the continuum model provides a reasonable approximation of the surface evolution from multiple interacting surface defects using this model of sputtering. However, comparison with experiments indicates that there are many features of the surface evolution that do not agree with the continuum model or simulations, suggesting that additional mechanisms are required to explain the observed behavior.

  20. Generation of initial kinetic distributions for simulation of long-pulse charged particle beams with high space-charge intensity

    Directory of Open Access Journals (Sweden)

    Steven M. Lund

    2009-11-01

    Full Text Available Self-consistent Vlasov-Poisson simulations of beams with high space-charge intensity often require specification of initial phase-space distributions that reflect properties of a beam that is well adapted to the transport channel—both in terms of low-order rms (envelope properties as well as the higher-order phase-space structure. Here, we first review broad classes of kinetic distributions commonly in use as initial Vlasov distributions in simulations of unbunched or weakly bunched beams with intense space-charge fields including the following: the Kapchinskij-Vladimirskij (KV equilibrium, continuous-focusing equilibria with specific detailed examples, and various nonequilibrium distributions, such as the semi-Gaussian distribution and distributions formed from specified functions of linear-field Courant-Snyder invariants. Important practical details necessary to specify these distributions in terms of standard accelerator inputs are presented in a unified format. Building on this presentation, a new class of approximate initial kinetic distributions are constructed using transformations that preserve linear focusing, single-particle Courant-Snyder invariants to map initial continuous-focusing equilibrium distributions to a form more appropriate for noncontinuous focusing channels. Self-consistent particle-in-cell simulations are employed to show that the approximate initial distributions generated in this manner are better adapted to the focusing channels for beams with high space-charge intensity. This improved capability enables simulations that more precisely probe intrinsic stability properties and machine performance.

  1. Combining Experiments and Simulations of Extraction Kinetics and Thermodynamics in Advanced Separation Processes for Used Nuclear Fuel

    Energy Technology Data Exchange (ETDEWEB)

    Nilsson, Mikael

    2018-05-15

    This 3-year project was a collaboration between University of California Irvine (UC Irvine), Pacific Northwest National Laboratory (PNNL), Idaho National Laboratory (INL), Argonne National Laboratory (ANL) and with an international collaborator at ForschungZentrum Jülich (FZJ). The project was led from UC Irvine under the direction of Profs. Mikael Nilsson and Hung Nguyen. The leads at PNNL, INL, ANL and FZJ were Dr. Liem Dang, Dr. Peter Zalupski, Dr. Nathaniel Hoyt and Dr. Giuseppe Modolo, respectively. Involved in this project at UC Irvine were three full time PhD graduate students, Tro Babikian, Ted Yoo, and Quynh Vo, and one MS student, Alba Font Bosch. The overall objective of this project was to study how the kinetics and thermodynamics of metal ion extraction can be described by molecular dynamic (MD) simulations and how the simulations can be validated by experimental data. Furthermore, the project includes the applied separation by testing the extraction systems in a single stage annular centrifugal contactor and coupling the experimental data with computational fluid dynamic (CFD) simulations. Specific objectives of the proposed research were: 1. Study and establish a rigorous connection between MD simulations based on polarizable force fields and extraction thermodynamic and kinetic data. 2. Compare and validate CFD simulations of extraction processes for An/Ln separation using different sizes (and types) of annular centrifugal contactors. 3. Provide a theoretical/simulation and experimental base for scale-up of batch-wise extraction to continuous contactors. We approached objective 1 and 2 in parallel. For objective 1 we started by studying a well established extraction system with a relatively simple extraction mechanism, namely tributyl phosphate. What we found was that well optimized simulations can inform experiments and new information on TBP behavior was presented in this project, as well be discussed below. The second objective proved a larger

  2. Test of Shi et al. Method to Infer the Magnetic Reconnection Geometry from Spacecraft Data: MHD Simulation with Guide Field and Antiparallel Kinetic Simulation

    Science.gov (United States)

    Denton, R.; Sonnerup, B. U. O.; Swisdak, M.; Birn, J.; Drake, J. F.; Heese, M.

    2012-01-01

    When analyzing data from an array of spacecraft (such as Cluster or MMS) crossing a site of magnetic reconnection, it is desirable to be able to accurately determine the orientation of the reconnection site. If the reconnection is quasi-two dimensional, there are three key directions, the direction of maximum inhomogeneity (the direction across the reconnection site), the direction of the reconnecting component of the magnetic field, and the direction of rough invariance (the "out of plane" direction). Using simulated spacecraft observations of magnetic reconnection in the geomagnetic tail, we extend our previous tests of the direction-finding method developed by Shi et al. (2005) and the method to determine the structure velocity relative to the spacecraft Vstr. These methods require data from four proximate spacecraft. We add artificial noise and calibration errors to the simulation fields, and then use the perturbed gradient of the magnetic field B and perturbed time derivative dB/dt, as described by Denton et al. (2010). Three new simulations are examined: a weakly three-dimensional, i.e., quasi-two-dimensional, MHD simulation without a guide field, a quasi-two-dimensional MHD simulation with a guide field, and a two-dimensional full dynamics kinetic simulation with inherent noise so that the apparent minimum gradient was not exactly zero, even without added artificial errors. We also examined variations of the spacecraft trajectory for the kinetic simulation. The accuracy of the directions found varied depending on the simulation and spacecraft trajectory, but all the directions could be found within about 10 for all cases. Various aspects of the method were examined, including how to choose averaging intervals and the best intervals for determining the directions and velocity. For the kinetic simulation, we also investigated in detail how the errors in the inferred gradient directions from the unmodified Shi et al. method (using the unperturbed gradient

  3. Kinetic Monte Carlo simulations of travelling pulses and spiral waves in the lattice Lotka-Volterra model.

    Science.gov (United States)

    Makeev, Alexei G; Kurkina, Elena S; Kevrekidis, Ioannis G

    2012-06-01

    Kinetic Monte Carlo simulations are used to study the stochastic two-species Lotka-Volterra model on a square lattice. For certain values of the model parameters, the system constitutes an excitable medium: travelling pulses and rotating spiral waves can be excited. Stable solitary pulses travel with constant (modulo stochastic fluctuations) shape and speed along a periodic lattice. The spiral waves observed persist sometimes for hundreds of rotations, but they are ultimately unstable and break-up (because of fluctuations and interactions between neighboring fronts) giving rise to complex dynamic behavior in which numerous small spiral waves rotate and interact with each other. It is interesting that travelling pulses and spiral waves can be exhibited by the model even for completely immobile species, due to the non-local reaction kinetics.

  4. How fast monoamine oxidases decompose adrenaline? Kinetics of isoenzymes A and B evaluated by empirical valence bond simulation.

    Science.gov (United States)

    Oanca, Gabriel; Stare, Jernej; Mavri, Janez

    2017-12-01

    This work scrutinizes kinetics of decomposition of adrenaline catalyzed by monoamine oxidase (MAO) A and B enzymes, a process controlling the levels of adrenaline in the central nervous system and other tissues. Experimental kinetic data for MAO A and B catalyzed decomposition of adrenaline are reported only in the form of the maximum reaction rate. Therefore, we estimated the experimental free energy barriers form the kinetic data of closely related systems using regression method, as was done in our previous study. By using multiscale simulation on the Empirical Valence Bond (EVB) level, we studied the chemical reactivity of the MAO A catalyzed decomposition of adrenaline and we obtained a value of activation free energy of 17.3 ± 0.4 kcal/mol. The corresponding value for MAO B is 15.7 ± 0.7 kcal/mol. Both values are in good agreement with the estimated experimental barriers of 16.6 and 16.0 kcal/mol for MAO A and MAO B, respectively. The fact that we reproduced the kinetic data and preferential catalytic effect of MAO B over MAO A gives additional support to the validity of the proposed hydride transfer mechanism. Furthermore, we demonstrate that adrenaline is preferably involved in the reaction in a neutral rather than in a protonated form due to considerably higher barriers computed for the protonated adrenaline substrate. The results are discussed in the context of chemical mechanism of MAO enzymes and possible applications of multiscale simulation to rationalize the effects of MAO activity on adrenaline level. © 2017 Wiley Periodicals, Inc.

  5. Non-dissipative kinetic simulation and analytical solution of three-mode equations of ion temperature gradient instability

    International Nuclear Information System (INIS)

    Watanabe, T.-H.; Sugama, H.; Sato, T.

    1999-12-01

    A non-dissipative drift kinetic simulation scheme, which rigorously satisfies the time-reversibility, is applied to the three-mode coupling problem of the ion temperature gradient (ITG) instability. It is found from the simulation that the three-mode ITG system repeats growth and decay with a period which shows a logarithmic divergence for infinitesimal initial perturbations. Accordingly, time average of the mode amplitude vanishes, as the initial amplitude approaches to zero. An exact solution is analytically given for a class of initial conditions. An excellent agreement is confirmed between the analytical solution and numerical results. The results obtained here provide a useful reference for basic benchmarking of theories and simulation of the ITG modes. (author)

  6. Differential equation methods for simulation of GFP kinetics in non-steady state experiments.

    Science.gov (United States)

    Phair, Robert D

    2018-03-15

    Genetically encoded fluorescent proteins, combined with fluorescence microscopy, are widely used in cell biology to collect kinetic data on intracellular trafficking. Methods for extraction of quantitative information from these data are based on the mathematics of diffusion and tracer kinetics. Current methods, although useful and powerful, depend on the assumption that the cellular system being studied is in a steady state, that is, the assumption that all the molecular concentrations and fluxes are constant for the duration of the experiment. Here, we derive new tracer kinetic analytical methods for non-steady state biological systems by constructing mechanistic nonlinear differential equation models of the underlying cell biological processes and linking them to a separate set of differential equations governing the kinetics of the fluorescent tracer. Linking the two sets of equations is based on a new application of the fundamental tracer principle of indistinguishability and, unlike current methods, supports correct dependence of tracer kinetics on cellular dynamics. This approach thus provides a general mathematical framework for applications of GFP fluorescence microscopy (including photobleaching [FRAP, FLIP] and photoactivation to frequently encountered experimental protocols involving physiological or pharmacological perturbations (e.g., growth factors, neurotransmitters, acute knockouts, inhibitors, hormones, cytokines, and metabolites) that initiate mechanistically informative intracellular transients. When a new steady state is achieved, these methods automatically reduce to classical steady state tracer kinetic analysis. © 2018 Phair. This article is distributed by The American Society for Cell Biology under license from the author(s). Two months after publication it is available to the public under an Attribution–Noncommercial–Share Alike 3.0 Unported Creative Commons License (http://creativecommons.org/licenses/by-nc-sa/3.0).

  7. Liquid phase electro epitaxy growth kinetics of GaAs-A three-dimensional numerical simulation study

    International Nuclear Information System (INIS)

    Mouleeswaran, D.; Dhanasekaran, R.

    2006-01-01

    A three-dimensional numerical simulation study for the liquid phase electro epitaxial growth kinetic of GaAs is presented. The kinetic model is constructed considering (i) the diffusive and convective mass transport, (ii) the heat transfer due to thermoelectric effects such as Peltier effect, Joule effect and Thomson effect, (iii) the electric current distribution with electromigration and (iv) the fluid flow coupled with concentration and temperature fields. The simulations are performed for two configurations namely (i) epitaxial growth from the arsenic saturated gallium rich growth solution, i.e., limited solution model and (ii) epitaxial growth from the arsenic saturated gallium rich growth solution with polycrystalline GaAs feed. The governing equations of liquid phase electro epitaxy are solved numerically with appropriate initial and boundary conditions using the central difference method. Simulations are performed to determine the following, a concentration profiles of solute atoms (As) in the Ga-rich growth solution, shape of the substrate evolution, the growth rate of the GaAs epitaxial film, the contributions of Peltier effect and electromigration of solute atoms to the growth with various experimental growth conditions. The growth rate is found to increase with increasing growth temperature and applied current density. The results are discussed in detail

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

    Science.gov (United States)

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

    2012-09-01

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

  9. Modelling and simulation of a transketolase mediated reaction: Sensitivity analysis of kinetic parameters

    DEFF Research Database (Denmark)

    Sayar, N.A.; Chen, B.H.; Lye, G.J.

    2009-01-01

    In this paper we have used a proposed mathematical model, describing the carbon-carbon bond format ion reaction between beta-hydroxypyruvate and glycolaldehyde to synthesise L-erythrulose, catalysed by the enzyme transketolase, for the analysis of the sensitivity of the process to its kinetic...

  10. Simulation of the kinetics of enzymic hydrolysis of starch in standard apparatus used in alcohol production

    Energy Technology Data Exchange (ETDEWEB)

    Rovinskii, L A; Yarovenko, V L

    1977-01-01

    A mathematical model is described for kinetics of enzymic hydrolysis of starch in standard apparatus used in alcohol fermentation. The apparatus with uniform mixing and displacement was highly superior compared with other apparatuses. Differences of temperature with the apparatus significantly affects the rate of starch hydrolysis compared with constant temperature.

  11. Numerical simulation of stochastic point kinetic equation in the dynamical system of nuclear reactor

    International Nuclear Information System (INIS)

    Saha Ray, S.

    2012-01-01

    Highlights: ► In this paper stochastic neutron point kinetic equations have been analyzed. ► Euler–Maruyama method and Strong Taylor 1.5 order method have been discussed. ► These methods are applied for the solution of stochastic point kinetic equations. ► Comparison between the results of these methods and others are presented in tables. ► Graphs for neutron and precursor sample paths are also presented. -- Abstract: In the present paper, the numerical approximation methods, applied to efficiently calculate the solution for stochastic point kinetic equations () in nuclear reactor dynamics, are investigated. A system of Itô stochastic differential equations has been analyzed to model the neutron density and the delayed neutron precursors in a point nuclear reactor. The resulting system of Itô stochastic differential equations are solved over each time-step size. The methods are verified by considering different initial conditions, experimental data and over constant reactivities. The computational results indicate that the methods are simple and suitable for solving stochastic point kinetic equations. In this article, a numerical investigation is made in order to observe the random oscillations in neutron and precursor population dynamics in subcritical and critical reactors.

  12. Determination of Kinetic Parameters of Coal Pyrolysis to Simulate the Process of Underground Coal Gasification (UCG

    Directory of Open Access Journals (Sweden)

    Beata Urych

    2014-01-01

    Originality/value: The devolatilization of a homogenous lump of coal is a complex issue. Currently, the CFD technique (Computational Fluid Dynamics is commonly used for the multi-dimensional and multiphase phenomena modelling. The mathematical models, describing the kinetics of the decomposition of coal, proposed in the article can, therefore, be an integral part of models based on numerical fluid mechanics.

  13. OBJECT KINETIC MONTE CARLO SIMULATIONS OF RADIATION DAMAGE ACCUMULATION IN TUNGSTEN

    Energy Technology Data Exchange (ETDEWEB)

    Nandipati, Giridhar; Setyawan, Wahyu; Roche, Kenneth J.; Kurtz, Richard J.; Wirth, Brian D.

    2016-09-01

    The objective of this work is to understand the accumulation of radiation damage created by primary knock-on atoms (PKAs) of various energies, at 300 K and for a dose rate of 10-4 dpa/s in bulk tungsten using the object kinetic Monte Carlo (OKMC) method.

  14. Effects of dimensionality and laser polarization on kinetic simulations of laser-ion acceleration in the transparency regime

    Science.gov (United States)

    Stark, David; Yin, Lin; Albright, Brian; Guo, Fan

    2017-10-01

    The often cost-prohibitive nature of three-dimensional (3D) kinetic simulations of laser-plasma interactions has resulted in heavy use of two-dimensional (2D) simulations to extract physics. However, depending on whether the polarization is modeled as 2D-S or 2D-P (laser polarization in and out of the simulation plane, respectively), different results arise. In laser-ion acceleration in the transparency regime, VPIC particle-in-cell simulations show that 2D-S and 2D-P capture different physics that appears in 3D simulations. The electron momentum distribution is virtually two-dimensional in 2D-P, unlike the more isotropic distributions in 2D-S and 3D, leading to greater heating in the simulation plane. As a result, target expansion time scales and density thresholds for the onset of relativistic transparency differ dramatically between 2D-S and 2D-P. The artificial electron heating in 2D-P exaggerates the effectiveness of target-normal sheath acceleration (TNSA) into its dominant acceleration mechanism, whereas 2D-S and 3D both have populations accelerated preferentially during transparency to higher energies than those of TNSA. Funded by the LANL Directed Research and Development Program.

  15. Evaluation of a kinetic model for computer simulation of growth and fermentation by Scheffersomyces (Pichia) stipitis fed D-xylose.

    Science.gov (United States)

    Slininger, P J; Dien, B S; Lomont, J M; Bothast, R J; Ladisch, M R; Okos, M R

    2014-08-01

    Scheffersomyces (formerly Pichia) stipitis is a potential biocatalyst for converting lignocelluloses to ethanol because the yeast natively ferments xylose. An unstructured kinetic model based upon a system of linear differential equations has been formulated that describes growth and ethanol production as functions of ethanol, oxygen, and xylose concentrations for both growth and fermentation stages. The model was validated for various growth conditions including batch, cell recycle, batch with in situ ethanol removal and fed-batch. The model provides a summary of basic physiological yeast properties and is an important tool for simulating and optimizing various culture conditions and evaluating various bioreactor designs for ethanol production. © 2014 Wiley Periodicals, Inc.

  16. Kinetics of vinyl acetate emulsion polymerization in a pulsed tubular reactor: comparison between experimental and simulation results

    Directory of Open Access Journals (Sweden)

    Sayer C.

    2002-01-01

    Full Text Available A new reactor, the pulsed sieve plate column (PSPC, was developed to perform continuous emulsion polymerization reactions. This reactor combines the enhanced flexibility of tubular reactors with the mixing behavior provided by sieved plates and by the introduction of pulses that is important to prevent emulsion destabilization. The main objective of this work is to study the kinetics of vinyl acetate (VA emulsion polymerization reactions performed in this PSPC. Therefore, both experimental studies and reaction simulations were performed. Results showed that it is possible to obtain high conversions with rather low residence times in the PSPC.

  17. Implementation of ECIRR model based on virtual simulation media to reduce students’ misconception on kinetic theory of gases

    Science.gov (United States)

    Prastiwi, A. C.; Kholiq, A.; Setyarsih, W.

    2018-03-01

    The purposed of this study are to analyse reduction of students’ misconceptions after getting ECIRR with virtual simulation. The design of research is the pre-experimental design with One Group Pretest-Posttest Design. Subjects of this research were 36 students of class XI MIA-5 SMAN 1 Driyorejo Gresik 2015/2016 school year. Students misconceptions was determined by Three-tier Diagnostic Test. The result shows that the average percentage of misconceptions reduced on topics of ideal gas law, equation of ideal gases and kinetic theory of gases respectively are 38%, 34% and 38%.

  18. Numerical Simulations of Two-Phase Flow in a Self-Aerated Flotation Machine and Kinetics Modeling

    KAUST Repository

    Fayed, Hassan E.; Ragab, Saad

    2015-01-01

    A new boundary condition treatment has been devised for two-phase flow numerical simulations in a self-aerated minerals flotation machine and applied to a Wemco 0.8 m3 pilot cell. Airflow rate is not specified a priori but is predicted by the simulations as well as power consumption. Time-dependent simulations of two-phase flow in flotation machines are essential to understanding flow behavior and physics in self-aerated machines such as the Wemco machines. In this paper, simulations have been conducted for three different uniform bubble sizes (db = 0.5, 0.7 and 1.0 mm) to study the effects of bubble size on air holdup and hydrodynamics in Wemco pilot cells. Moreover, a computational fluid dynamics (CFD)-based flotation model has been developed to predict the pulp recovery rate of minerals from a flotation cell for different bubble sizes, different particle sizes and particle size distribution. The model uses a first-order rate equation, where models for probabilities of collision, adhesion and stabilization and collisions frequency estimated by Zaitchik-2010 model are used for the calculation of rate constant. Spatial distributions of dissipation rate and air volume fraction (also called void fraction) determined by the two-phase simulations are the input for the flotation kinetics model. The average pulp recovery rate has been calculated locally for different uniform bubble and particle diameters. The CFD-based flotation kinetics model is also used to predict pulp recovery rate in the presence of particle size distribution. Particle number density pdf and the data generated for single particle size are used to compute the recovery rate for a specific mean particle diameter. Our computational model gives a figure of merit for the recovery rate of a flotation machine, and as such can be used to assess incremental design improvements as well as design of new machines.

  19. Numerical Simulations of Two-Phase Flow in a Self-Aerated Flotation Machine and Kinetics Modeling

    Directory of Open Access Journals (Sweden)

    Hassan Fayed

    2015-03-01

    Full Text Available A new boundary condition treatment has been devised for two-phase flow numerical simulations in a self-aerated minerals flotation machine and applied to a Wemco 0.8 m3 pilot cell. Airflow rate is not specified a priori but is predicted by the simulations as well as power consumption. Time-dependent simulations of two-phase flow in flotation machines are essential to understanding flow behavior and physics in self-aerated machines such as the Wemco machines. In this paper, simulations have been conducted for three different uniform bubble sizes (db = 0.5, 0.7 and 1.0 mm to study the effects of bubble size on air holdup and hydrodynamics in Wemco pilot cells. Moreover, a computational fluid dynamics (CFD-based flotation model has been developed to predict the pulp recovery rate of minerals from a flotation cell for different bubble sizes, different particle sizes and particle size distribution. The model uses a first-order rate equation, where models for probabilities of collision, adhesion and stabilization and collisions frequency estimated by Zaitchik-2010 model are used for the calculation of rate constant. Spatial distributions of dissipation rate and air volume fraction (also called void fraction determined by the two-phase simulations are the input for the flotation kinetics model. The average pulp recovery rate has been calculated locally for different uniform bubble and particle diameters. The CFD-based flotation kinetics model is also used to predict pulp recovery rate in the presence of particle size distribution. Particle number density pdf and the data generated for single particle size are used to compute the recovery rate for a specific mean particle diameter. Our computational model gives a figure of merit for the recovery rate of a flotation machine, and as such can be used to assess incremental design improvements as well as design of new machines.

  20. Numerical Simulations of Two-Phase Flow in a Self-Aerated Flotation Machine and Kinetics Modeling

    KAUST Repository

    Fayed, Hassan E.

    2015-03-30

    A new boundary condition treatment has been devised for two-phase flow numerical simulations in a self-aerated minerals flotation machine and applied to a Wemco 0.8 m3 pilot cell. Airflow rate is not specified a priori but is predicted by the simulations as well as power consumption. Time-dependent simulations of two-phase flow in flotation machines are essential to understanding flow behavior and physics in self-aerated machines such as the Wemco machines. In this paper, simulations have been conducted for three different uniform bubble sizes (db = 0.5, 0.7 and 1.0 mm) to study the effects of bubble size on air holdup and hydrodynamics in Wemco pilot cells. Moreover, a computational fluid dynamics (CFD)-based flotation model has been developed to predict the pulp recovery rate of minerals from a flotation cell for different bubble sizes, different particle sizes and particle size distribution. The model uses a first-order rate equation, where models for probabilities of collision, adhesion and stabilization and collisions frequency estimated by Zaitchik-2010 model are used for the calculation of rate constant. Spatial distributions of dissipation rate and air volume fraction (also called void fraction) determined by the two-phase simulations are the input for the flotation kinetics model. The average pulp recovery rate has been calculated locally for different uniform bubble and particle diameters. The CFD-based flotation kinetics model is also used to predict pulp recovery rate in the presence of particle size distribution. Particle number density pdf and the data generated for single particle size are used to compute the recovery rate for a specific mean particle diameter. Our computational model gives a figure of merit for the recovery rate of a flotation machine, and as such can be used to assess incremental design improvements as well as design of new machines.

  1. Mass and heat transfer between evaporation and condensation surfaces: Atomistic simulation and solution of Boltzmann kinetic equation.

    Science.gov (United States)

    Zhakhovsky, Vasily V; Kryukov, Alexei P; Levashov, Vladimir Yu; Shishkova, Irina N; Anisimov, Sergey I

    2018-04-16

    Boundary conditions required for numerical solution of the Boltzmann kinetic equation (BKE) for mass/heat transfer between evaporation and condensation surfaces are analyzed by comparison of BKE results with molecular dynamics (MD) simulations. Lennard-Jones potential with parameters corresponding to solid argon is used to simulate evaporation from the hot side, nonequilibrium vapor flow with a Knudsen number of about 0.02, and condensation on the cold side of the condensed phase. The equilibrium density of vapor obtained in MD simulation of phase coexistence is used in BKE calculations for consistency of BKE results with MD data. The collision cross-section is also adjusted to provide a thermal flux in vapor identical to that in MD. Our MD simulations of evaporation toward a nonreflective absorbing boundary show that the velocity distribution function (VDF) of evaporated atoms has the nearly semi-Maxwellian shape because the binding energy of atoms evaporated from the interphase layer between bulk phase and vapor is much smaller than the cohesive energy in the condensed phase. Indeed, the calculated temperature and density profiles within the interphase layer indicate that the averaged kinetic energy of atoms remains near-constant with decreasing density almost until the interphase edge. Using consistent BKE and MD methods, the profiles of gas density, mass velocity, and temperatures together with VDFs in a gap of many mean free paths between the evaporation and condensation surfaces are obtained and compared. We demonstrate that the best fit of BKE results with MD simulations can be achieved with the evaporation and condensation coefficients both close to unity.

  2. Removal of arsenic from simulated groundwater using GAC-Ca in batch reactor: kinetics and equilibrium studies

    Energy Technology Data Exchange (ETDEWEB)

    Mondal, Prasenjit; Mohanty, Bikash; Majumder, Chandrajit Balo [Department of Chemical Engineering, Indian Institute of Technology Roorkee, Roorkee, Uttrakhand (India)

    2012-05-15

    This paper deals with kinetics and equilibrium studies on the adsorption of arsenic species from simulated groundwater containing arsenic (As(III)/As(V), 1:1), Fe, and Mn in concentrations of 0.188, 2.8, and 0.6 mg/L, respectively, by Ca{sup 2+} impregnated granular activated charcoal (GAC-Ca). Effects of agitation period and initial arsenic concentration on the removal of arsenic species have also been described. Although, most of the arsenic species are adsorbed within 10 h of agitation, equilibrium reaches after {proportional_to}24 h. Amongst various kinetic models investigated, the pseudo second order model is more adequate to explain the adsorption kinetics and film diffusion is found to be the rate controlling step for the adsorption of arsenic species on GAC-Ca. Freundlich isotherm is adequate to explain the adsorption equilibrium. However, empirical polynomial isotherm gives more accurate prediction on equilibrium specific uptakes of arsenic species. Maximum specific uptake (q{sub max}) for the adsorption of As(T) as obtained from Langmuir isotherm is 135 {mu}g/g. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  3. Corrosion kinetics of 316L stainless steel bipolar plate with chromiumcarbide coating in simulated PEMFC cathodic environment

    Directory of Open Access Journals (Sweden)

    N.B. Huang

    Full Text Available Stainless steel with chromium carbide coating is an ideal candidate for bipolar plates. However, the coating still cannot resist the corrosion of a proton exchange membrane fuel cell (PEMFC environment. In this work, the corrosion kinetics of 316L stainless steel with chromium carbide is investigated in simulated PEMFC cathodic environment by combining electrochemical tests with morphology and microstructure analysis. SEM results reveal that the steel’s surface is completely coated by Cr and chromium carbide but there are pinholes in the coating. After the coated 316L stainless steel is polarized, the diffraction peak of Fe oxide is found. EIS results indicate that the capacitive resistance and the reaction resistance first slowly decrease (2–32 h and then increase. The potentiostatic transient curve declines sharply within 2000 s and then decreases slightly. The pinholes, which exist in the coating, result in pitting corrosion. The corrosion kinetics of the coated 316L stainless steel are modeled and accords the following equation: i0 = 7.6341t−0.5, with the corrosion rate controlled by ion migration in the pinholes. Keywords: PEMFC, Metal bipolar plate, Chromium carbide coating, Corrosion kinetics, Pitting corrosion

  4. Numerical simulation and decomposition of kinetic energy in the Central Mediterranean: insight on mesoscale circulation and energy conversion

    Directory of Open Access Journals (Sweden)

    R. Sorgente

    2011-08-01

    Full Text Available The spatial and temporal variability of eddy and mean kinetic energy of the Central Mediterranean region has been investigated, from January 2008 to December 2010, by mean of a numerical simulation mainly to quantify the mesoscale dynamics and their relationships with physical forcing. In order to understand the energy redistribution processes, the baroclinic energy conversion has been analysed, suggesting hypotheses about the drivers of the mesoscale activity in this area. The ocean model used is based on the Princeton Ocean Model implemented at 1/32° horizontal resolution. Surface momentum and buoyancy fluxes are interactively computed by mean of standard bulk formulae using predicted model Sea Surface Temperature and atmospheric variables provided by the European Centre for Medium Range Weather Forecast operational analyses. At its lateral boundaries the model is one-way nested within the Mediterranean Forecasting System operational products.

    The model domain has been subdivided in four sub-regions: Sardinia channel and southern Tyrrhenian Sea, Sicily channel, eastern Tunisian shelf and Libyan Sea. Temporal evolution of eddy and mean kinetic energy has been analysed, on each of the four sub-regions, showing different behaviours. On annual scales and within the first 5 m depth, the eddy kinetic energy represents approximately the 60 % of the total kinetic energy over the whole domain, confirming the strong mesoscale nature of the surface current flows in this area. The analyses show that the model well reproduces the path and the temporal behaviour of the main known sub-basin circulation features. New mesoscale structures have been also identified, from numerical results and direct observations, for the first time as the Pantelleria Vortex and the Medina Gyre.

    The classical kinetic energy decomposition (eddy and mean allowed to depict and to quantify the permanent and fluctuating parts of the circulation in the region, and

  5. Simulation of the organic-waste processing in plasma with allowance for kinetics of thermochemical transformations

    Science.gov (United States)

    Messerle, V. E.; Ustimenko, A. B.

    2017-07-01

    Kinetic calculations of the plasma processing/utilization process of organic waste in air and steam ambient were carried out. It is shown that, during the time of waste residence in the plasma reactor, 0.7 and 1.2 s, at the exit from the reactor there forms a high-calorific fuel gas with a combustion heat of 3540 and 5070 kcal/kg, respectively. In this process, 1 kg of waste yields 1.16 kg of fuel gas at air gasification of waste and 0.87 kg of pure synthesis gas at steam gasification. The energy efficiency of the waste gasification process, defined by the ratio between the calorific value of the resultant fuel gas and the initial calorific value of the waste amounts to 91 % in air plasma and 98 % in steam plasma. A comparison between the results of kinetic and thermodynamic calculations has revealed their good agreement.

  6. Effects of Resolution on the Simulation of Boundary-layer Clouds and the Partition of Kinetic Energy to Subgrid Scales

    Directory of Open Access Journals (Sweden)

    Anning Cheng

    2010-02-01

    Full Text Available Seven boundary-layer cloud cases are simulated with UCLA-LES (The University of California, Los Angeles – large eddy simulation model with different horizontal and vertical gridspacing to investigate how the results depend on gridspacing. Some variables are more sensitive to horizontal gridspacing, while others are more sensitive to vertical gridspacing, and still others are sensitive to both horizontal and vertical gridspacings with similar or opposite trends. For cloud-related variables having the opposite dependence on horizontal and vertical gridspacings, changing the gridspacing proportionally in both directions gives the appearance of convergence. In this study, we mainly discuss the impact of subgrid-scale (SGS kinetic energy (KE on the simulations with coarsening of horizontal and vertical gridspacings. A running-mean operator is used to separate the KE of the high-resolution benchmark simulations into that of resolved scales of coarse-resolution simulations and that of SGSs. The diagnosed SGS KE is compared with that parameterized by the Smagorinsky-Lilly SGS scheme at various gridspacings. It is found that the parameterized SGS KE for the coarse-resolution simulations is usually underestimated but the resolved KE is unrealistically large, compared to benchmark simulations. However, the sum of resolved and SGS KEs is about the same for simulations with various gridspacings. The partitioning of SGS and resolved heat and moisture transports is consistent with that of SGS and resolved KE, which means that the parameterized transports are underestimated but resolved-scale transports are overestimated. On the whole, energy shifts to large-scales as the horizontal gridspacing becomes coarse, hence the size of clouds and the resolved circulation increase, the clouds become more stratiform-like with an increase in cloud fraction, cloud liquid-water path and surface precipitation; when coarse vertical gridspacing is used, cloud sizes do not

  7. Determination of volumetric gas-liquid mass transfer coefficient of carbon monoxide in a batch cultivation system using kinetic simulations.

    Science.gov (United States)

    Jang, Nulee; Yasin, Muhammad; Park, Shinyoung; Lovitt, Robert W; Chang, In Seop

    2017-09-01

    A mathematical model of microbial kinetics was introduced to predict the overall volumetric gas-liquid mass transfer coefficient (k L a) of carbon monoxide (CO) in a batch cultivation system. The cell concentration (X), acetate concentration (C ace ), headspace gas (N co and [Formula: see text] ), dissolved CO concentration in the fermentation medium (C co ), and mass transfer rate (R) were simulated using a variety of k L a values. The simulated results showed excellent agreement with the experimental data for a k L a of 13/hr. The C co values decreased with increase in cultivation times, whereas the maximum mass transfer rate was achieved at the mid-log phase due to vigorous microbial CO consumption rate higher than R. The model suggested in this study may be applied to a variety of microbial systems involving gaseous substrates. Copyright © 2017 Elsevier Ltd. All rights reserved.

  8. A new improvement on a chemical kinetic model of primary reference fuel for multi-dimensional CFD simulation

    International Nuclear Information System (INIS)

    Zhen, Xudong; Wang, Yang; Liu, Daming

    2016-01-01

    Highlights: • A new optimized chemical kinetic mechanism for PRF is developed. • New mechanism optimization is performed based on the CHEMKIN simulations. • More reactions of C_0–C_1 oxidation are added in the present mechanism. • Good performance is achieved of mechanism by validating various reactors and operating conditions. - Abstract: In the present study, for the multi-dimensional CFD (computational fluid dynamics) combustion simulations of internal combustion engines, a new optimized chemical kinetic reaction mechanism for the oxidation of PRF (primary reference fuel) instead of gasoline has been developed. In order to carry out the in-depth research for combustion phenomenon of internal combustion engines, an optimized reduced PRF mechanism including more intermediate species and radicals was developed. The developed mechanism contains of iso-octane (C_8H_1_8) and n-heptane (C_7H_1_6) surrogates, which contains of 51-species and 193 reactions. Compared with many other mechanisms of PRF, more reactions of C_0–C_1 oxidation (100 reactions) are added in the present mechanism. In order to improve the performances of the model, the developed mechanism focused on the improvement through the prediction of the ignition delay time. The developed mechanism has been validated against various experimental and simulation data including shock tube data, laminar flame speed data and HCCI (homogeneous charge compression ignition) engine data. The results showed that the developed PRF mechanism was agreements with the experimental data and other approved reduced mechanisms, and it could be applied to the multi-dimensional CFD simulations for internal combustion engines.

  9. Using Dynamic Contrast-Enhanced Magnetic Resonance Imaging Data to Constrain a Positron Emission Tomography Kinetic Model: Theory and Simulations

    Directory of Open Access Journals (Sweden)

    Jacob U. Fluckiger

    2013-01-01

    Full Text Available We show how dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI data can constrain a compartmental model for analyzing dynamic positron emission tomography (PET data. We first develop the theory that enables the use of DCE-MRI data to separate whole tissue time activity curves (TACs available from dynamic PET data into individual TACs associated with the blood space, the extravascular-extracellular space (EES, and the extravascular-intracellular space (EIS. Then we simulate whole tissue TACs over a range of physiologically relevant kinetic parameter values and show that using appropriate DCE-MRI data can separate the PET TAC into the three components with accuracy that is noise dependent. The simulations show that accurate blood, EES, and EIS TACs can be obtained as evidenced by concordance correlation coefficients >0.9 between the true and estimated TACs. Additionally, provided that the estimated DCE-MRI parameters are within 10% of their true values, the errors in the PET kinetic parameters are within approximately 20% of their true values. The parameters returned by this approach may provide new information on the transport of a tracer in a variety of dynamic PET studies.

  10. Kinetic-Monte-Carlo-Based Parallel Evolution Simulation Algorithm of Dust Particles

    Directory of Open Access Journals (Sweden)

    Xiaomei Hu

    2014-01-01

    Full Text Available The evolution simulation of dust particles provides an important way to analyze the impact of dust on the environment. KMC-based parallel algorithm is proposed to simulate the evolution of dust particles. In the parallel evolution simulation algorithm of dust particles, data distribution way and communication optimizing strategy are raised to balance the load of every process and reduce the communication expense among processes. The experimental results show that the simulation of diffusion, sediment, and resuspension of dust particles in virtual campus is realized and the simulation time is shortened by parallel algorithm, which makes up for the shortage of serial computing and makes the simulation of large-scale virtual environment possible.

  11. Determination of the effective diffusivity of water in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations

    Energy Technology Data Exchange (ETDEWEB)

    Mermigkis, Panagiotis G.; Tsalikis, Dimitrios G. [Department of Chemical Engineering, University of Patras, GR 26500 Patras (Greece); Institute of Chemical Engineering and High Temperature Chemical Processes, GR 26500 Patras (Greece); Mavrantzas, Vlasis G., E-mail: vlasis@chemeng.upatras.gr [Department of Chemical Engineering, University of Patras, GR 26500 Patras (Greece); Institute of Chemical Engineering and High Temperature Chemical Processes, GR 26500 Patras (Greece); Particle Technology Laboratory, Department of Mechanical and Process Engineering, ETH-Z, CH-8092 Zurich (Switzerland)

    2015-10-28

    A kinetic Monte Carlo (kMC) simulation algorithm is developed for computing the effective diffusivity of water molecules in a poly(methyl methacrylate) (PMMA) matrix containing carbon nanotubes (CNTs) at several loadings. The simulations are conducted on a cubic lattice to the bonds of which rate constants are assigned governing the elementary jump events of water molecules from one lattice site to another. Lattice sites belonging to PMMA domains of the membrane are assigned different rates than lattice sites belonging to CNT domains. Values of these two rate constants are extracted from available numerical data for water diffusivity within a PMMA matrix and a CNT pre-computed on the basis of independent atomistic molecular dynamics simulations, which show that water diffusivity in CNTs is 3 orders of magnitude faster than in PMMA. Our discrete-space, continuum-time kMC simulation results for several PMMA-CNT nanocomposite membranes (characterized by different values of CNT length L and diameter D and by different loadings of the matrix in CNTs) demonstrate that the overall or effective diffusivity, D{sub eff}, of water in the entire polymeric membrane is of the same order of magnitude as its diffusivity in PMMA domains and increases only linearly with the concentration C (vol. %) in nanotubes. For a constant value of the concentration C, D{sub eff} is found to vary practically linearly also with the CNT aspect ratio L/D. The kMC data allow us to propose a simple bilinear expression for D{sub eff} as a function of C and L/D that can describe the numerical data for water mobility in the membrane extremely accurately. Additional simulations with two different CNT configurations (completely random versus aligned) show that CNT orientation in the polymeric matrix has only a minor effect on D{sub eff} (as long as CNTs do not fully penetrate the membrane). We have also extensively analyzed and quantified sublinear (anomalous) diffusive phenomena over small to moderate

  12. Determination of the effective diffusivity of water in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations

    International Nuclear Information System (INIS)

    Mermigkis, Panagiotis G.; Tsalikis, Dimitrios G.; Mavrantzas, Vlasis G.

    2015-01-01

    A kinetic Monte Carlo (kMC) simulation algorithm is developed for computing the effective diffusivity of water molecules in a poly(methyl methacrylate) (PMMA) matrix containing carbon nanotubes (CNTs) at several loadings. The simulations are conducted on a cubic lattice to the bonds of which rate constants are assigned governing the elementary jump events of water molecules from one lattice site to another. Lattice sites belonging to PMMA domains of the membrane are assigned different rates than lattice sites belonging to CNT domains. Values of these two rate constants are extracted from available numerical data for water diffusivity within a PMMA matrix and a CNT pre-computed on the basis of independent atomistic molecular dynamics simulations, which show that water diffusivity in CNTs is 3 orders of magnitude faster than in PMMA. Our discrete-space, continuum-time kMC simulation results for several PMMA-CNT nanocomposite membranes (characterized by different values of CNT length L and diameter D and by different loadings of the matrix in CNTs) demonstrate that the overall or effective diffusivity, D eff , of water in the entire polymeric membrane is of the same order of magnitude as its diffusivity in PMMA domains and increases only linearly with the concentration C (vol. %) in nanotubes. For a constant value of the concentration C, D eff is found to vary practically linearly also with the CNT aspect ratio L/D. The kMC data allow us to propose a simple bilinear expression for D eff as a function of C and L/D that can describe the numerical data for water mobility in the membrane extremely accurately. Additional simulations with two different CNT configurations (completely random versus aligned) show that CNT orientation in the polymeric matrix has only a minor effect on D eff (as long as CNTs do not fully penetrate the membrane). We have also extensively analyzed and quantified sublinear (anomalous) diffusive phenomena over small to moderate times and correlated

  13. Simulations of the cardiac action potential based on the Hodgkin-Huxley kinetics with the use of Microsoft Excel spreadsheets.

    Science.gov (United States)

    Wu, Sheng-Nan

    2004-03-31

    The purpose of this study was to develop a method to simulate the cardiac action potential using a Microsoft Excel spreadsheet. The mathematical model contained voltage-gated ionic currents that were modeled using either Beeler-Reuter (B-R) or Luo-Rudy (L-R) phase 1 kinetics. The simulation protocol involves the use of in-cell formulas directly typed into a spreadsheet. The capability of spreadsheet iteration was used in these simulations. It does not require any prior knowledge of computer programming, although the use of the macro language can speed up the calculation. The normal configuration of the cardiac ventricular action potential can be well simulated in the B-R model that is defined by four individual ionic currents, each representing the diffusion of ions through channels in the membrane. The contribution of Na+ inward current to the rate of depolarization is reproduced in this model. After removal of Na+ current from the model, a constant current stimulus elicits an oscillatory change in membrane potential. In the L-R phase 1 model where six types of ionic currents were defined, the effect of extracellular K+ concentration on changes both in the time course of repolarization and in the time-independent K+ current can be demonstrated, when the solutions are implemented in Excel. Using the simulation protocols described here, the users can readily study and graphically display the underlying properties of ionic currents to see how changes in these properties determine the behavior of the heart cell. The method employed in these simulation protocols may also be extended or modified to other biological simulation programs.

  14. Kinetic theory and simulation of multi-species plasmas in tokamaks excited with ICRF microwaves

    International Nuclear Information System (INIS)

    Kerbel, G.D.; McCoy, M.G.

    1984-01-01

    This paper presents a description of a bounce-averaged Fokker-Planck quasilinear model for the kinetic description of tokamak plasmas. The non-linear collision and quasilinear resonant diffusion operators are represented in a form conducive to numerical solution with specific attention to the treatment of the boundary layer separating trapped and passing orbit regions of velocity space. The numerical techniques employed are detailed in so far as they constitute significant departure from those used in the conventional uniform magnetic field case. Examples are given to illustrate the combined effects of collisional and resonant diffusion

  15. Simulation of light generation in cholesteric liquid crystals using kinetic equations: Time-independent solution

    Energy Technology Data Exchange (ETDEWEB)

    Shtykov, N. M., E-mail: nshtykov@mail.ru; Palto, S. P.; Umanskii, B. A. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

    2013-08-15

    We report on the results of calculating the conditions for light generation in cholesteric liquid crystals doped with fluorescent dyes using kinetic equations. Specific features of spectral properties of the chiral cholesteric medium as a photonic structure and spatially distributed type of the feedback in the active medium are taken into account. The expression is derived for the threshold pump radiation intensity as a function of the dye concentration and sample thickness. The importance of taking into account the distributed loss level in the active medium for calculating the optimal parameters of the medium and for matching the calculated values with the results of experiments is demonstrated.

  16. Rarefied gas flow simulations using high-order gas-kinetic unified algorithms for Boltzmann model equations

    Science.gov (United States)

    Li, Zhi-Hui; Peng, Ao-Ping; Zhang, Han-Xin; Yang, Jaw-Yen

    2015-04-01

    This article reviews rarefied gas flow computations based on nonlinear model Boltzmann equations using deterministic high-order gas-kinetic unified algorithms (GKUA) in phase space. The nonlinear Boltzmann model equations considered include the BGK model, the Shakhov model, the Ellipsoidal Statistical model and the Morse model. Several high-order gas-kinetic unified algorithms, which combine the discrete velocity ordinate method in velocity space and the compact high-order finite-difference schemes in physical space, are developed. The parallel strategies implemented with the accompanying algorithms are of equal importance. Accurate computations of rarefied gas flow problems using various kinetic models over wide ranges of Mach numbers 1.2-20 and Knudsen numbers 0.0001-5 are reported. The effects of different high resolution schemes on the flow resolution under the same discrete velocity ordinate method are studied. A conservative discrete velocity ordinate method to ensure the kinetic compatibility condition is also implemented. The present algorithms are tested for the one-dimensional unsteady shock-tube problems with various Knudsen numbers, the steady normal shock wave structures for different Mach numbers, the two-dimensional flows past a circular cylinder and a NACA 0012 airfoil to verify the present methodology and to simulate gas transport phenomena covering various flow regimes. Illustrations of large scale parallel computations of three-dimensional hypersonic rarefied flows over the reusable sphere-cone satellite and the re-entry spacecraft using almost the largest computer systems available in China are also reported. The present computed results are compared with the theoretical prediction from gas dynamics, related DSMC results, slip N-S solutions and experimental data, and good agreement can be found. The numerical experience indicates that although the direct model Boltzmann equation solver in phase space can be computationally expensive

  17. A derivation and scalable implementation of the synchronous parallel kinetic Monte Carlo method for simulating long-time dynamics

    Science.gov (United States)

    Byun, Hye Suk; El-Naggar, Mohamed Y.; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

    2017-10-01

    Kinetic Monte Carlo (KMC) simulations are used to study long-time dynamics of a wide variety of systems. Unfortunately, the conventional KMC algorithm is not scalable to larger systems, since its time scale is inversely proportional to the simulated system size. A promising approach to resolving this issue is the synchronous parallel KMC (SPKMC) algorithm, which makes the time scale size-independent. This paper introduces a formal derivation of the SPKMC algorithm based on local transition-state and time-dependent Hartree approximations, as well as its scalable parallel implementation based on a dual linked-list cell method. The resulting algorithm has achieved a weak-scaling parallel efficiency of 0.935 on 1024 Intel Xeon processors for simulating biological electron transfer dynamics in a 4.2 billion-heme system, as well as decent strong-scaling parallel efficiency. The parallel code has been used to simulate a lattice of cytochrome complexes on a bacterial-membrane nanowire, and it is broadly applicable to other problems such as computational synthesis of new materials.

  18. Modeling, Simulation, and Measurement of Balanced Antipodal Vivaldi (BAV) Antennas for Fully Polarimetric Forward-Looking Ground-Penetrating Radar (FLGPR) Receive Channels

    Science.gov (United States)

    2017-08-01

    Current Vivaldi Elements and Replacement Antennas Considered The majority of the design process was conducted through modeling and simulation ...ARL-TR-8111 ● AUG 2017 US Army Research Laboratory Modeling, Simulation , and Measurement of Balanced Antipodal Vivaldi (BAV...ARL-TR-8111 ● AUG 2017 US Army Research Laboratory Modeling, Simulation , and Measurement of Balanced Antipodal Vivaldi (BAV) Antennas for

  19. Self-consistent Kinetic Simulation of RMP-driven Transport: Collisionality and Rotation Effects on RMP Penetration and Transport

    Energy Technology Data Exchange (ETDEWEB)

    Park, G.; Jeon, Y.; Kim, J., E-mail: gypark@nfri.re.kr [NFRI, Daejeon (Korea, Republic of); Chang, C. [Princeton Plasma Physics Laboratory, Princeton (United States)

    2012-09-15

    Full text: Control of the edge localized modes (ELMs) is one of the most critical issues for a more successful operation of ITER and the future tokamak fusion reactors. This paper reports ITER relevant simulation results from the XGC0 drift-kinetic code, with respect to the collisionality, plasma density, and rotation dependence of the RMP penetration and the RMP-driven transport in diverted DIII-D geometry with neutral recycling. The simulation results are consistent with the experimental results, and contribute to the physics understanding needed for more confident extrapolation of the present RMP experiments to ITER. It is found that plasma-responded stochasticity becomes weaker as the collisionality gets higher and RMP-driven transport (i.e., density pump-out) is much weaker in the high collisionality case compared with that in the low collisionality one, which is consistent with the recent experimental results on DIII-D and ASDEX-U tokamaks. As for rotation effect, low rotation is found not to affect the stochasticity much in the edge region, while high rotation significantly suppresses the RMPs in the core. The clear difference in RMP behavior between the low and high collisionality regimes can be understood by examining the perturbed current Fourier amplitude profiles within the range of resonant poloidal mode numbers (m = 8 - 15, n = 3). It can be seen that primary shielding currents are strongly concentrated around the steep pedestal region just inside the separatrix, which naturally produces very strong suppression of RMPs there, in low collisionality case. However, in high collisionality case, primary shielding currents are very weak and accumulating toward inner radii leading to the shielding of RMPs further into the plasma. Our kinetic simulation method is also applied to the modeling of RMP ELM control experiments on KSTAR tokamak and the results will be presented together. (author)

  20. Low frequency, electrodynamic simulation of kinetic plasmas with the DArwin Direct Implicit Particle-In-Cell (DADIPIC) method

    International Nuclear Information System (INIS)

    Gibbons, M.R.

    1995-06-01

    This dissertation describes a new algorithm for simulating low frequency, kinetic phenomena in plasmas. DArwin Direct Implicit Particle-in-Cell (DADIPIC), as its name implies, is a combination of the Darwin and direct implicit methods. One of the difficulties in simulating plasmas lies in the enormous disparity between the fundamental scale lengths of a plasma and the scale lengths of the phenomena of interest. The objective is to create models which can ignore the fundamental constraints without eliminating relevant plasma properties. Over the past twenty years several PIC methods have been investigated for overcoming the constraints on explicit electrodynamic PIC. These models eliminate selected high frequency plasma phenomena while retaining kinetic phenomena at low frequency. This dissertation shows that the combination of Darwin and Direct Implicit allows them to operate better than they have been shown to operate in the past. Through the Darwin method the hyperbolic Maxwell's equations are reformulated into a set of elliptic equations. Propagating light waves do not exist in the formulation so the Courant constraint on the time step is eliminated. The Direct Implicit method is applied only to the electrostatic field with the result that electrostatic plasma oscillations do not have to be resolved for stability. With the elimination of these constraints spatial and temporal discretization can be much larger than that possible with explicit, electrodynamic PIC. The code functions in a two dimensional Cartesian region and has been implemented with all components of the particle velocities, the E-field, and the B-field. Internal structures, conductors or dielectrics, may be placed in the simulation region, can be set at desired potentials, and driven with specified currents

  1. Homogenizing Advanced Alloys: Thermodynamic and Kinetic Simulations Followed by Experimental Results

    Science.gov (United States)

    Jablonski, Paul D.; Hawk, Jeffrey A.

    2017-01-01

    Segregation of solute elements occurs in nearly all metal alloys during solidification. The resultant elemental partitioning can severely degrade as-cast material properties and lead to difficulties during post-processing (e.g., hot shorts and incipient melting). Many cast articles are subjected to a homogenization heat treatment in order to minimize segregation and improve their performance. Traditionally, homogenization heat treatments are based upon past practice or time-consuming trial and error experiments. Through the use of thermodynamic and kinetic modeling software, NETL has designed a systematic method to optimize homogenization heat treatments. Use of the method allows engineers and researchers to homogenize casting chemistries to levels appropriate for a given application. The method also allows for the adjustment of heat treatment schedules to fit limitations on in-house equipment (capability, reliability, etc.) while maintaining clear numeric targets for segregation reduction. In this approach, the Scheil module within Thermo-Calc is used to predict the as-cast segregation present within an alloy, and then diffusion controlled transformations is used to model homogenization kinetics as a function of time and temperature. Examples of computationally designed heat treatments and verification of their effects on segregation and properties of real castings are presented.

  2. Thermal hydraulic and neutron kinetic coupled simulation of the IPR-R1 Triga reactor

    Energy Technology Data Exchange (ETDEWEB)

    Reis, Patricia A.L.; Costa, Antonella L.; Pereira, Claubia; Silva, Clarysson A.M. da; Veloso, Maria Auxiliadora F.; Soares, Humbero V., E-mail: patricialire@yahoo.com.br, E-mail: antonella@nuclear.ufmg.br, E-mail: claubia@nuclear.ufmg.br, E-mail: clarysson@nuclear.ufmg.br, E-mail: dora@nuclear.ufmg.br, E-mail: betovitor@ig.com.br [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Departamento de Engenharia Nuclear; Instituto Nacional de Ciencias e Tecnologia de Reatores Nucleares Inovadores (INCT/CNPq Rede), Rio de Janeiro, RJ (Brazil)

    2013-07-01

    The nuclear industry and the scientific community have turned the attention for the development of coupled 3D neutron kinetics (NK) and thermal-hydraulic (TH) system codes to investigate specific nuclear reactor transients. Improving in theoretical investigations of complex phenomena in nuclear reactor technology have been increased thanks to numerical methods and computational resources incorporated in nuclear codes. This paper presents a model for the IPR-R1 TRIGA research reactor using the RELAP5-3D 3.0 code. The development and the assessment of the thermal-hydraulic RELAP5 code model for the IPR-R1 have been validated for steady state and transient situations and the results were published in preceding works. Results of RELAP5-3D steady state and a transient case presented in this paper show good agreement with experimental data, validating then this model for point kinetic calculations. To supply adequate cross sections to the NK code, the WIMSD5 is being used. First results of steady state calculation using the 3D neutron modeling are being presented in this paper. (author)

  3. Kinetic Monte Carlo simulation of surface segregation in Pd–Cu alloys

    International Nuclear Information System (INIS)

    Cheng, Feng; He, Xiang; Chen, Zhao-Xu; Huang, Yu-Gai

    2015-01-01

    The knowledge of surface composition and atomic arrangement is prerequisite for understanding of catalytic properties of an alloy catalyst. Gaining such knowledge is rather difficult, especially for those possessing surface segregation. Pd–Cu alloy is used in many fields and possesses surface segregation. In this paper kinetic Monte Carlo method is used to explore the surface composition and structure and to examine the effects of bulk composition and temperature on the surface segregation of Pd–Cu alloys. It is shown that the segregation basically completes within 900 s at 500 K. Below 900 K and within 20 min the enriched surface Cu atoms mainly come from the top five layers. For the first time we demonstrate that there exists a “bulk-inside flocking” or clustering phenomenon (the same component element congregates in bulk) in Pd–Cu alloys. Our results indicate that for alloys with higher Cu content there are small Pd ensembles like monomers, dimers and trimers with contiguous subsurface Pd atoms. - Highlights: • Kinetic Monte Carlo was first used to study surface segregation of Pd–Cu alloys. • Bulk-inside flocking (the same component element congregates in bulk) was observed. • Small Pd ensembles with contiguous subsurface Pd exist on surfaces of Cu-rich alloys

  4. Hydrolytic Activation Kinetics of the Herbicide Benzobicyclon in Simulated Aquatic Systems.

    Science.gov (United States)

    Williams, Katryn L; Tjeerdema, Ronald S

    2016-06-22

    Herbicide resistance is a growing concern for weeds in California rice fields. Benzobicyclon (BZB; 3-(2-chloro-4-(methylsulfonyl)benzoyl)-2-phenylthiobicyclo[3.2.1]oct-2-en-4-one) has proven successful against resistant rice field weeds in Asia. A pro-herbicide, BZB forms the active agent, benzobicyclon hydrolysate (BH), in water; however, the transformation kinetics are not understood for aquatic systems, particularly flooded California rice fields. A quantitative experiment was performed to assess the primary mechanism and kinetics of BZB hydrolysis to BH. Complete conversion to BH was observed for all treatments. Basic conditions (pH 9) enhanced the reaction, with half-lives ranging from 5 to 28 h. Dissolved organic carbon (DOC) hindered transformation, which is consistent with other base-catalyzed hydrolysis reactions. BH was relatively hydrolytically stable, with 18% maximum loss after 5 days. Results indicate BZB is an efficient pro-herbicide under aqueous conditions such as those of a California rice field, although application may be best suited for fields with recirculating tailwater systems.

  5. Kinetic Monte Carlo simulation of surface segregation in Pd–Cu alloys

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Feng [Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of MOE, Nanjing University (China); He, Xiang [Nanjing Institute of Geography and Limnology, Chinese Academy of Sciences, Nanjing 210008 (China); Chen, Zhao-Xu, E-mail: zxchen@nju.edu.cn [Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of MOE, Nanjing University (China); Huang, Yu-Gai [Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of MOE, Nanjing University (China); JiangSu Second Normal University, Nanjing (China)

    2015-11-05

    The knowledge of surface composition and atomic arrangement is prerequisite for understanding of catalytic properties of an alloy catalyst. Gaining such knowledge is rather difficult, especially for those possessing surface segregation. Pd–Cu alloy is used in many fields and possesses surface segregation. In this paper kinetic Monte Carlo method is used to explore the surface composition and structure and to examine the effects of bulk composition and temperature on the surface segregation of Pd–Cu alloys. It is shown that the segregation basically completes within 900 s at 500 K. Below 900 K and within 20 min the enriched surface Cu atoms mainly come from the top five layers. For the first time we demonstrate that there exists a “bulk-inside flocking” or clustering phenomenon (the same component element congregates in bulk) in Pd–Cu alloys. Our results indicate that for alloys with higher Cu content there are small Pd ensembles like monomers, dimers and trimers with contiguous subsurface Pd atoms. - Highlights: • Kinetic Monte Carlo was first used to study surface segregation of Pd–Cu alloys. • Bulk-inside flocking (the same component element congregates in bulk) was observed. • Small Pd ensembles with contiguous subsurface Pd exist on surfaces of Cu-rich alloys.

  6. CO2 capture using aqueous ammonia: kinetic study and process simulation

    DEFF Research Database (Denmark)

    Darde, Victor Camille Alfred; van Well, Willy J.M.; Stenby, Erling Halfdan

    2011-01-01

    to 0.6. The results were compared with those found for 30 wt% mono-ethanolamine (MEA) solutions.The capture process was simulated successfully using the simulator Aspen Plus coupled with the extended UNIQUAC thermodynamic model available for the NH3–CO2–H2O system. For this purpose, a user model......Carbon dioxide capture using aqueous ammonia is a post-combustion technology that has shown a good potential. Therefore this process is studied by measuring the rate of absorption of carbon dioxide by aqueous ammonia and by performing process simulation. The rate of absorption of carbon dioxide...

  7. Hybrid simulation of reactor kinetics in CANDU reactors using a modal approach

    International Nuclear Information System (INIS)

    Monaghan, B.M.; McDonnell, F.N.; Hinds, H.W.T.; m.

    1980-01-01

    A hybrid computer model for simulating the behaviour of large CANDU (Canada Deuterium Uranium) reactor cores is presented. The main dynamic variables are expressed in terms of weighted sums of a base set of spatial natural-mode functions with time-varying co-efficients. This technique, known as the modal or synthesis approach, permits good three-dimensional representation of reactor dynamics and is well suited to hybrid simulation. The hybrid model provides improved man-machine interaction and real-time capability. The model was used in two applications. The first studies the transient that follows a loss of primary coolant and reactor shutdown; the second is a simulation of the dynamics of xenon, a fission product which has a high absorption cross-section for neutrons and thus has an important effect on reactor behaviour. Comparison of the results of the hybrid computer simulation with those of an all-digital one is good, within 1% to 2%

  8. Cluster-cluster aggregation kinetics and primary particle growth of soot nanoparticles in flame by light scattering and numerical simulations.

    Science.gov (United States)

    di Stasio, Stefano; Konstandopoulos, Athanasios G; Kostoglou, Margaritis

    2002-03-01

    The agglomeration kinetics of growing soot generated in a diffusion atmospheric flame are here studied in situ by light scattering technique to infer cluster morphology and size (fractal dimension D(f) and radius of gyration R(g)). SEM analysis is used as a standard reference to obtain primary particle size D(P) at different residence times. The number N(P) of primary particles per aggregate and the number concentration n(A) of clusters are evaluated on the basis of the measured angular patterns of the scattered light intensity. The major finding is that the kinetics of the coagulation process that yields to the formation of chain-like aggregates by soot primary particles (size 10 to 40 nm) can be described with a constant coagulation kernel beta(c,exp)=2.37x10(-9) cm3/s (coagulation constant tau(c) approximately = 0.28 ms). This result is in nice accord with the Smoluchowski coagulation equation in the free molecular regime, and, vice versa, it is in contrast with previous studies conducted by invasive (ex situ) techniques, which claimed the evidence in flames of coagulation rates much larger than the kinetic theory predictions. Thereafter, a number of numerical simulations is implemented to compare with the experimental results on primary particle growth rate and on the process of aggregate reshaping that is observed by light scattering at later residence times. The restructuring process is conjectured to occur, for not well understood reasons, as a direct consequence of the atomic rearrangement in the solid phase carbon due to the prolonged residence time within the flame. Thus, on one side, it is shown that the numerical simulations of primary size history compare well with the values of primary size from SEM experiment with a growth rate constant of primary diameter about 1 nm/s. On the other side, the evolution of aggregate morphology is found to be predictable by the numerical simulations when the onset of a first-order "thermal" restructuring mechanism is

  9. Determinants of Isoform-Specific Gating Kinetics of hERG1 Channel: Combined Experimental and Simulation Study

    Directory of Open Access Journals (Sweden)

    Laura L. Perissinotti

    2018-04-01

    -models. The minimization procedure presented here, allowed assessment of suitability of different Markov model topologies and the corresponding parameters that describe the channel kinetics. The kinetics modeling pointed to key differences in the gating kinetics that were linked to the full channel structure. Interactions between soluble domains and the transmembrane part of the channel appeared to be critical determinants of the gating kinetics. The structures of the full channel in the open and closed states were compared for the first time using the recent Cryo-EM resolved structure for full open hERG channel and an homology model for the closed state, based on the highly homolog EAG1 channel. Key potential interactions which emphasize the importance of electrostatic interactions between N-PAS cap, S4-S5, and C-linker are suggested based on the structural analysis. The derived kinetic parameters were later used in higher order models of cells and tissue to track down the effect of varying the ratios of hERG1a and hERG1b on cardiac action potentials and computed electrocardiograms. Simulations suggest that the recovery from inactivation of hERG1b may contribute to its physiologic role of this isoform in the action potential. Finally, the results presented here contribute to the growing body of evidence that hERG1b significantly affects the generation of the cardiac Ikr and plays an important role in cardiac electrophysiology. We highlight the importance of carefully revisiting the Markov models previously proposed in order to properly account for the relative abundance of the hERG1 a- and b- isoforms.

  10. A comprehensive detailed kinetic mechanism for the simulation of transportation fuels

    KAUST Repository

    Mehl, Marco; Zhang, Kuiwen; Wagnon, Scott; Kukkadapu, Goutham; Westbrook, Charles K.; Pitz, William J.; Zhang, Yinjia; Curran, Henry J.; Al Rachidi, Mariam; Atef, Nour; Sarathy, Mani; Ahmed, Ahfaz

    2017-01-01

    This work presents a recently compiled comprehensive model for transportations fuels resulting from the collaboration of three research groups: LLNL, NUI Galway and KAUST. In the past 5 years new fundamental calculations led to significant improvements in the fidelity of detailed kinetic models of important surrogate components (e.g. n-heptane, iso-octane, toluene…) improving predictions of the combustion behavior of pure components and mixtures. By extending the newly adopted reaction rate rules, mechanisms for components that were not included in the previous LLNL gasoline and diesel surrogate mechanisms were developed (e.g. polyalkylated aromatics, cycloalkanes, components from bio-logical sources…). The major features of this updated and extended model are presented together with validation comparisons, examples of applications and future directions.

  11. Resistivity recovery simulations of electron-irradiated iron: Kinetic Monte Carlo versus cluster dynamics

    International Nuclear Information System (INIS)

    Dalla Torre, J.; Fu, C.-C.; Willaime, F.; Barbu, A.; Bocquet, J.-L.

    2006-01-01

    The isochronal resistivity recovery in high purity α-iron irradiated by electrons was successfully reproduced by a multiscale modelling approach. The stability and mobility of small self-defect clusters determined by ab initio methods were used as input data for an event based Kinetic Monte Carlo (KMC) model, used to explore the defect population evolution during the annealing and to extract the resistivity recovery peaks. In this paper, we investigate the possibility of using an efficient mesoscale model, the Cluster Dynamics (CD), instead of KMC in this approach. The comparison between the two methods for various CD initial conditions shows the importance of spatial correlations between defects, which are neglected in the CD model. However, using appropriate initial conditions, e.g. starting from the concentration of Frenkel pairs after the uncorrelated stage I E , the CD model captures the main characteristics of subsequent defect population evolution, and it can therefore be used for fast and semi-quantitative investigations

  12. Simulation on reactor TRIGA Puspati core kinetics fueled with thorium (Th) based fuel element

    Energy Technology Data Exchange (ETDEWEB)

    Mohammed, Abdul Aziz, E-mail: azizM@uniten.edu.my; Rahman, Shaik Mohmmed Haikhal Abdul [Universiti Tenaga Nasional. Jalan Ikram-UNITEN, 43000 Kajang, Selangor (Malaysia); Pauzi, Anas Muhamad, E-mail: anas@uniten.edu.my; Zin, Muhamad Rawi Muhammad; Jamro, Rafhayudi; Idris, Faridah Mohamad [Malaysian Nuclear Agency, Bangi, 43000 Kajang, Selangor (Malaysia)

    2016-01-22

    In confronting global energy requirement and the search for better technologies, there is a real case for widening the range of potential variations in the design of nuclear power plants. Smaller and simpler reactors are attractive, provided they can meet safety and security standards and non-proliferation issues. On fuel cycle aspect, thorium fuel cycles produce much less plutonium and other radioactive transuranic elements than uranium fuel cycles. Although not fissile itself, Th-232 will absorb slow neutrons to produce uranium-233 ({sup 233}U), which is fissile. By introducing Thorium, the numbers of highly enriched uranium fuel element can be reduced while maintaining the core neutronic performance. This paper describes the core kinetic of a small research reactor core like TRIGA fueled with a Th filled fuel element matrix using a general purpose Monte Carlo N-Particle (MCNP) code.

  13. A comprehensive detailed kinetic mechanism for the simulation of transportation fuels

    KAUST Repository

    Mehl, Marco

    2017-02-27

    This work presents a recently compiled comprehensive model for transportations fuels resulting from the collaboration of three research groups: LLNL, NUI Galway and KAUST. In the past 5 years new fundamental calculations led to significant improvements in the fidelity of detailed kinetic models of important surrogate components (e.g. n-heptane, iso-octane, toluene…) improving predictions of the combustion behavior of pure components and mixtures. By extending the newly adopted reaction rate rules, mechanisms for components that were not included in the previous LLNL gasoline and diesel surrogate mechanisms were developed (e.g. polyalkylated aromatics, cycloalkanes, components from bio-logical sources…). The major features of this updated and extended model are presented together with validation comparisons, examples of applications and future directions.

  14. Goal-oriented sensitivity analysis for lattice kinetic Monte Carlo simulations.

    Science.gov (United States)

    Arampatzis, Georgios; Katsoulakis, Markos A

    2014-03-28

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

  15. Goal-oriented sensitivity analysis for lattice kinetic Monte Carlo simulations

    International Nuclear Information System (INIS)

    Arampatzis, Georgios; Katsoulakis, Markos A.

    2014-01-01

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

  16. Kinetic modeling and simulation of PCE and TCE removal in aqueous solutions by electron-beam irradiation

    International Nuclear Information System (INIS)

    Nickelsen, Michael G.; Cooper, William J.; Secker, David A.; Rosocha, Louis A.; Kurucz, Charles N.; Waite, Thomas D.

    2002-01-01

    The irradiation of aqueous solutions of TCE and PCE using a high-energy electron-beam results in the rapid decomposition of both chemicals. It is known that both TCE and PCE react with the aqueous electron and the hydroxyl radical with bimolecular rate constants greater than 10 9 M -1 s -1 for each reaction. The fact that high-energy electrons produce significant concentrations of both e aq - and ·OH radicals in water makes it an effective process for the removal of TCE and PCE from aqueous solution. We have employed steady state and computer-based chemical kinetic models to simulate and better understand the chemistry and kinetics of e-beam irradiation when applied to natural water systems. Model results were benchmarked to experimental data, allowing for the optimization of the reaction of DOC with the ·OH radical. Values for the associated second-order reaction rate constant were found to be 2.5x10 8 and 4.0x10 8 M -1 s -1 , consistent with reported values for k OH,DOC . The models were also used to investigate the possibility of incomplete irradiation during treatment and the presence of proposed chemical reactions of by-products. The reactions involve radicals and radical-adduct species formed by the reaction of TCE and PCE with the hydroxyl radical

  17. Kinetic particle simulation study of parallel heat transport in scrape-off layer plasmas over a wide range of collisionalities

    International Nuclear Information System (INIS)

    Froese, Aaron; Takizuka, Tomonori; Yagi, Masatoshi

    2010-01-01

    Fluid models are not generally applicable to fusion edge plasmas without external provision of kinetic factors: closure parameters and boundary conditions inside the sheath region. We explain the PARASOL-1D simulation, a particle-in-cell code with a binary collision Monte-Carlo model, and use it to determine four kinetic factors commonly needed in fluid codes. These are the electron and ion heat flux limiting factors, α e and α i , the ion adiabatic index, γ A , and the electron and ion temperature anisotropy, T ‖ /T ⊥ . We survey these factors over a wide range of collisionalities and find that, as predicted, the conductive heat flux is accurately described by the Spitzer-Härm expression in the collisional limit and asymptotes to a constant value in the collisionless limit. However, unique behavior occurs in the weakly collisional regime when the ratio of the mean free path to connection length is 0.1 < λ mfp /L ‖ < 10, when the SOL is between the conduction- and sheath-limited regimes. We find that α e can peak, becoming larger than the collisionless limit, γ A is less than unity, and only the ions are anisotropic. The effects of electron energy radiation and Langevin heating are explored. Finally, the strong deviations of the energy distribution function from Maxwellian in the weakly collisional and collisionless regimes are explained. (author)

  18. Acceleration and sensitivity analysis of lattice kinetic Monte Carlo simulations using parallel processing and rate constant rescaling.

    Science.gov (United States)

    Núñez, M; Robie, T; Vlachos, D G

    2017-10-28

    Kinetic Monte Carlo (KMC) simulation provides insights into catalytic reactions unobtainable with either experiments or mean-field microkinetic models. Sensitivity analysis of KMC models assesses the robustness of the predictions to parametric perturbations and identifies rate determining steps in a chemical reaction network. Stiffness in the chemical reaction network, a ubiquitous feature, demands lengthy run times for KMC models and renders efficient sensitivity analysis based on the likelihood ratio method unusable. We address the challenge of efficiently conducting KMC simulations and performing accurate sensitivity analysis in systems with unknown time scales by employing two acceleration techniques: rate constant rescaling and parallel processing. We develop statistical criteria that ensure sufficient sampling of non-equilibrium steady state conditions. Our approach provides the twofold benefit of accelerating the simulation itself and enabling likelihood ratio sensitivity analysis, which provides further speedup relative to finite difference sensitivity analysis. As a result, the likelihood ratio method can be applied to real chemistry. We apply our methodology to the water-gas shift reaction on Pt(111).

  19. The Impact of Three-Dimensional Effects on the Simulation of Turbulence Kinetic Energy in a Major Alpine Valley

    Science.gov (United States)

    Goger, Brigitta; Rotach, Mathias W.; Gohm, Alexander; Fuhrer, Oliver; Stiperski, Ivana; Holtslag, Albert A. M.

    2018-07-01

    The correct simulation of the atmospheric boundary layer (ABL) is crucial for reliable weather forecasts in truly complex terrain. However, common assumptions for model parametrizations are only valid for horizontally homogeneous and flat terrain. Here, we evaluate the turbulence parametrization of the numerical weather prediction model COSMO with a horizontal grid spacing of Δ x = 1.1 km for the Inn Valley, Austria. The long-term, high-resolution turbulence measurements of the i-Box measurement sites provide a useful data pool of the ABL structure in the valley and on slopes. We focus on days and nights when ABL processes dominate and a thermally-driven circulation is present. Simulations are performed for case studies with both a one-dimensional turbulence parametrization, which only considers the vertical turbulent exchange, and a hybrid turbulence parametrization, also including horizontal shear production and advection in the budget of turbulence kinetic energy (TKE). We find a general underestimation of TKE by the model with the one-dimensional turbulence parametrization. In the simulations with the hybrid turbulence parametrization, the modelled TKE has a more realistic structure, especially in situations when the TKE production is dominated by shear related to the afternoon up-valley flow, and during nights, when a stable ABL is present. The model performance also improves for stations on the slopes. An estimation of the horizontal shear production from the observation network suggests that three-dimensional effects are a relevant part of TKE production in the valley.

  20. Self-learning kinetic Monte Carlo simulations of self-diffusion of small Ag islands on the Ag(111) surface

    International Nuclear Information System (INIS)

    Shah, Syed Islamuddin; Nandipati, Giridhar; Rahman, Talat S; Karim, Altaf

    2016-01-01

    We studied self-diffusion of small two-dimensional Ag islands, containing up to ten atoms, on the Ag(111) surface using self-learning kinetic Monte Carlo (SLKMC) simulations. Activation barriers are calculated using the semi-empirical embedded atom method (EAM) potential. We find that two- to seven-atom islands primarily diffuse via concerted translation processes with small contributions from multi-atom and single-atom processes, while eight- to ten-atom islands diffuse via single-atom processes, especially edge diffusion, corner rounding and kink detachment, along with a minimal contribution from concerted processes. For each island size, we give a detailed description of the important processes, and their activation barriers, responsible for its diffusion. (paper)

  1. Kinetic Monte Carlo simulation of phase-precipitation versus instability behavior in short period FeCr superlattices

    Energy Technology Data Exchange (ETDEWEB)

    Rodríguez-Martínez, F.J. [UCAM, Universidad Católica de Murcia, Campus de los Jerónimos, 30107 Guadalupe (Murcia) (Spain); Castejón-Mochón, J.F., E-mail: jfcastejon@ucam.edu [UCAM, Universidad Católica de Murcia, Campus de los Jerónimos, 30107 Guadalupe (Murcia) (Spain); Castrillo, P.; Berenguer-Vidal, R. [UCAM, Universidad Católica de Murcia, Campus de los Jerónimos, 30107 Guadalupe (Murcia) (Spain); Dopico, I.; Martin-Bragado, I. [IMDEA Materials Institute, Eric Kandel 2, 28906 Getafe (Madrid) (Spain)

    2017-02-15

    The structural evolution of FeCr superlattices has been studied using a quasi-atomistic Object Kinetic Monte Carlo model. Superlattices with different spatial periods have been simulated for anneal durations from few hours to several months at 500 °C. Relatively-long period superlattices stabilize into Fe-rich and Cr-rich layers with compositions close to those of bulk α and α′ phases. In contrast, superlattices with very short periods (4, 5, 6 nm) are observed to undergo instability and, for long annealing times, evolve into three-dimensionally decomposed regions, in qualitative agreement to recent experimental observations. The instability onset is delayed as the spatial period increases, and it occurs via interface roughness. This evolution can be explained as a minimization of the free-energy associated to the α/α′ interfaces. A comprehensive description of the evolution dynamics of FeCr-based structures is obtained with our model.

  2. Laser irradiation of Mg-Al-Zn alloy: Reduced electrochemical kinetics and enhanced performance in simulated body fluid.

    Science.gov (United States)

    Florian, David C; Melia, Michael A; Steuer, Fritz W; Briglia, Bruce F; Purzycki, Michael K; Scully, John R; Fitz-Gerald, James M

    2017-05-11

    As a lightweight metal with mechanical properties similar to natural bone, Mg and its alloys are great prospects for biodegradable, load bearing implants. However, rapid degradation and H 2 gas production in physiological media has prevented widespread use of Mg alloys. Surface heterogeneities in the form of intermetallic particles dominate the corrosion response. This research shows that surface homogenization significantly improved the biological corrosion response observed during immersion in simulated body fluid (SBF). The laser processed Mg alloy exhibited a 50% reduction in mass loss and H 2 evolution after 24 h of immersion in SBF when compared to the wrought, cast alloy. The laser processed samples exhibited increased wettability as evident from wetting angle studies, further suggesting improved biocompatibility. Electrochemical analysis by potentiodynamic polarization measurements showed that the anodic and cathodic kinetics were reduced following laser processing and are attributed to the surface chemical homogeneity.

  3. Kinetic-magnetohydrodynamic simulation study of fast ions and toroidal Alfven eigenmodes

    International Nuclear Information System (INIS)

    Todo, Y.; Sato, T.

    2001-01-01

    Particle-magnetohydrodynamic and Fokker-Planck-magnetohydrodynamic simulations of fast ions and toroidicity-induced Alfven eigenmodes (TAE modes) have been carried out. Alpha particle losses induced by TAE mode are investigated with particle-magnetohydrodynamic simulations. Trapped particles near the passing-trapped boundary in the phase space are also lost appreciably in addition to the counter-passing particles. In Fokker-Planck-magnetohydrodynamic simulation source and slowing-down of fast ions are considered. A coherent pulsating behavior of multiple TAE modes, which occurs in neutral beam injection experiments, is observed when the slowing-down time is much longer than the damping time of the TAE modes and the fast-ion pressure is sufficiently high. For a slowing-down time comparable to the damping time, the TAE modes reach steady saturation levels. (author)

  4. Kinetic-magnetohydrodynamic simulation study of fast ions and toroidal Alfven eigenmodes

    International Nuclear Information System (INIS)

    Todo, Y.; Sato, T.

    1999-01-01

    Particle-magnetohydrodynamic and Fokker-Planck-magnetohydrodynamic simulations of fast ions and toroidicity-induced Alfven eigenmodes (TAE modes) have been carried out. Alpha particle losses induced by TAE mode are investigated with particle-magnetohydrodynamic simulations. Trapped particles near the passing-trapped boundary in the phase space are also lost appreciably in addition to the counter-passing particles. In Fokker-Planck-magnetohydrodynamic simulation source and slowing-down of fast ions are considered. A coherent pulsating behavior of multiple TAE modes, which occurs in neutral beam injection experiments, is observed when the slowing-down time is much longer than the damping time of the TAE modes and the fast-ion pressure is sufficiently high. For a slowing-down time comparable to the damping time, the TAE modes reach steady saturation levels. (author)

  5. Computer simulation of disordering kinetics in irradiated A3B intermetallic compounds

    International Nuclear Information System (INIS)

    Spaczer, M.; Caro, A.; Victoria, M.; De la Rubia, T.

    1994-01-01

    Molecular dynamics computer simulations of collision cascades on intermetallic Ni 3 Al, Cu 3 Au and NiAl have been performed to study the nature of the disordering processes in the cascade. The evolution of the crystalline and chemical order parameters show different time scales. To understand these features we study the liquid phase of these three alloys and present simulation results concerning the dynamical melting of small samples, examining the relaxation time and saturation value of the chemical short range order, SRO. A theoretical model for the time evolution of the SRO is given. ((orig.))

  6. Alternative fatty simulants and diffusion kinetics of nylon 12 food packaging

    NARCIS (Netherlands)

    Stoffers, N.H.; Dekker, M.; Linssen, J.P.H.; Stoermer, A.; Franz, R.

    2003-01-01

    The migration of laurolactam and cyclic di- and trimer of nylon 12 was assessed using three different films and five food simulants (olive oil, isooctane, 95% ethanol, 50% ethanol, water). Substitute test conditions for migration into olive oil according to European Union Directive EC/97/48 were

  7. Coarse-grained stochastic processes and kinetic Monte Carlo simulators for the diffusion of interacting particles

    Science.gov (United States)

    Katsoulakis, Markos A.; Vlachos, Dionisios G.

    2003-11-01

    We derive a hierarchy of successively coarse-grained stochastic processes and associated coarse-grained Monte Carlo (CGMC) algorithms directly from the microscopic processes as approximations in larger length scales for the case of diffusion of interacting particles on a lattice. This hierarchy of models spans length scales between microscopic and mesoscopic, satisfies a detailed balance, and gives self-consistent fluctuation mechanisms whose noise is asymptotically identical to the microscopic MC. Rigorous, detailed asymptotics justify and clarify these connections. Gradient continuous time microscopic MC and CGMC simulations are compared under far from equilibrium conditions to illustrate the validity of our theory and delineate the errors obtained by rigorous asymptotics. Information theory estimates are employed for the first time to provide rigorous error estimates between the solutions of microscopic MC and CGMC, describing the loss of information during the coarse-graining process. Simulations under periodic boundary conditions are used to verify the information theory error estimates. It is shown that coarse-graining in space leads also to coarse-graining in time by q2, where q is the level of coarse-graining, and overcomes in part the hydrodynamic slowdown. Operation counting and CGMC simulations demonstrate significant CPU savings in continuous time MC simulations that vary from q3 for short potentials to q4 for long potentials. Finally, connections of the new coarse-grained stochastic processes to stochastic mesoscopic and Cahn-Hilliard-Cook models are made.

  8. Kinetics of degradation of sulfur mustard and sarin simulants on HKUST-1 metal organic framework.

    Science.gov (United States)

    Roy, Anuradha; Srivastava, Avanish K; Singh, Beer; Shah, Dilip; Mahato, Timir Haran; Srivastava, Anchal

    2012-10-28

    The applicability of HKUST-1 for the degradation of sulfur mustard and sarin simulants was studied with and without coadsorbed water. Degradation was found to be via hydrolysis and dependent on the nucleophilic substitution reaction, vapour pressure and molecular diameter of the toxicants.

  9. Tabulated chemical kinetics for efficient and detailed simulations of diesel engine combustion

    NARCIS (Netherlands)

    Bekdemir, C.

    2012-01-01

    Efficient and detailed computational tools to simulate engine combustion are of great importance. The internal combustion engine will remain the primary mean for transportation in the decades to come. Especially diesel engines are, and become increasingly more, popular because of their high

  10. Intermediate modeling between kinetic equations and hydrodynamic limits: derivation, analysis and simulations

    International Nuclear Information System (INIS)

    Parisot, M.

    2011-01-01

    This work is dedicated study of a problem resulting from plasma physics: the thermal transfer of electrons in a plasma close to equilibrium Maxwellian. Firstly, a dimensional study of the Vlasov-Fokker-Planck-Maxwell system is performed, allowing one hand to identify a physically relevant parameter of scale and also to define mathematically the contours of validity domain. The asymptotic regime called Spitzer-Harm is studied for a relatively general class of collision operator. The following part of this work is devoted to the derivation and study of the hydrodynamic limit of the system of Vlasov-Maxwell-Landau outside the strictly asymptotic. A model proposed by Schurtz and Nicolais located in this context and analyzed. The particularity of this model lies in the application of a delocalization operation in the heat flux. The link with non-local models of Luciani and Mora is established as well as mathematics properties as the principle of maximum and entropy dissipation. Then a formal derivation from the Vlasov equations with a simplified collision operator, is proposed. The derivation, inspired by the recent work of D. Levermore, involves decomposition methods according to the spherical harmonics and methods of closing called diffusion methods. A hierarchy of intermediate models between the kinetic equations and the hydrodynamic limit is described. In particular a new hydrodynamic system integro-differential by nature, is proposed. The Schurtz and Nicolai model appears as a simplification of the system resulting from the derivation, assuming a steady flow of heat. The above results are then generalized to account for the internal energy dependence which appears naturally in the equation establishment. The existence and uniqueness of the solution of the nonstationary system are established in a simplified framework. The last part is devoted was the implementation of a specific numerical scheme to solve these models. We propose a finite volume approach can be

  11. Off-lattice pattern recognition scheme for kinetic Monte Carlo simulations

    International Nuclear Information System (INIS)

    Nandipati, Giridhar; Kara, Abdelkader; Shah, Syed Islamuddin; Rahman, Talat S.

    2012-01-01

    We report the development of a pattern-recognition scheme for the off-lattice self-learning kinetic Monte Carlo (KMC) method, one that is simple and flexible enough that it can be applied to all types of surfaces. In this scheme, to uniquely identify the local environment and associated processes involving three-dimensional (3D) motion of an atom or atoms, space around a central atom is divided into 3D rectangular boxes. The dimensions and the number of 3D boxes are determined by the accuracy with which a process needs to be identified and a process is described as the central atom moving to a neighboring vacant box accompanied by the motion of any other atom or atoms in its surrounding boxes. As a test of this method to we apply it to examine the decay of 3D Cu islands on the Cu(100) and to the surface diffusion of a Cu monomer and a dimer on Cu(111) and compare the results and computational efficiency to those available in the literature.

  12. Kinetics of Internal-Loop Formation in Polypeptide Chains: A Simulation Study

    Science.gov (United States)

    Doucet, Dana; Roitberg, Adrian; Hagen, Stephen J.

    2007-01-01

    The speed of simple diffusional motions, such as the formation of loops in the polypeptide chain, places one physical limit on the speed of protein folding. Many experimental studies have explored the kinetics of formation of end-to-end loops in polypeptide chains; however, protein folding more often requires the formation of contacts between interior points on the chain. One expects that, for loops of fixed contour length, interior loops will form more slowly than end-to-end loops, owing to the additional excluded volume associated with the “tails”. We estimate the magnitude of this effect by generating ensembles of randomly coiled, freely jointed chains, and then using the theory of Szabo, Schulten, and Schulten to calculate the corresponding contact formation rates for these ensembles. Adding just a few residues, to convert an end-to-end loop to an internal loop, sharply decreases the contact rate. Surprisingly, the relative change in rate increases for a longer loop; sufficiently long tails, however, actually reverse the effect and accelerate loop formation slightly. Our results show that excluded volume effects in real, full-length polypeptides may cause the rates of loop formation during folding to depart significantly from the values derived from recent loop-formation experiments on short peptides. PMID:17208979

  13. Simulation of the process kinetics and analysis of physicochemical properties in the freeze drying of kale

    Science.gov (United States)

    Dziki, Dariusz; Polak, Renata; Rudy, Stanisław; Krzykowski, Andrzej; Gawlik-Dziki, Urszula; Różyło, Renata; Miś, Antoni; Combrzyński, Maciej

    2018-01-01

    Investigations were performed to study the freeze-drying process of kale (Brassica oleracea L. var acephala). The process of freeze-drying was performed at temperatures of 20, 40, and 60°C for whole pieces of leaves and for pulped leaves. The kinetics of the freeze-drying of both kale leaves and kale pulp were best described by the Page model. The increasing freeze-drying temperature from 20 to 60°C induced an approximately two-fold decrease in the drying time. Freeze-drying significantly increased the value of the lightness, delta Chroma, and browning index of kale, and had little influence on the hue angle. The highest increase in the lightness and delta Chroma was observed for whole leaves freeze-dried at 20°C. An increase in the drying temperature brought about a slight decrease in the lightness, delta Chroma and the total colour difference. Pulping decreased the lightness and hue angle, and increased browning index. Freeze-drying engendered a slight decrease in the total phenolics content and antioxidant activity, in comparison to fresh leaves. The temperature of the process and pulping had little influence on the total phenolics content and antioxidant activity of dried kale, but significantly decreased the contents of chlorophyll a and chlorophyll b.

  14. Monte Carlo simulation of non-linear free radical polymerization using a percolation kinetic gelation model (I): free radical homo polymerization

    International Nuclear Information System (INIS)

    Ghiass, M.; Dabir, B.; Nikazar, M.; Rey, A.D.; Mirzadeh, H.

    2001-01-01

    A kinetic gelation model that incorporates the kinetics of free radical homo polymerization is implemented to determine the effects of kinetics on polymerization statistics and microstructures. The simulation is performed on a simple cubic lattice that has 100 sites in each direction. A new algorithm for random selecting of the next step in a self-avoiding random walk and very efficient mechanisms of mobility of components are introduced to improve the generality of the predictions by removing commonly accruing deficiencies due to early trapping of radicals. A first order kinetics is considered for decomposition of initiator that enables us to consider the effect of temperature on polymerization reaction. Better understanding of microstructural evolution during polymerization and providing a framework to produce a realistic system of highly packed random chains within polymer network are among the benefits of model

  15. Oxidation kinetics of simulated metallic spent fuel in air at 200∼300 .deg. C

    International Nuclear Information System (INIS)

    Joo, J. S.; Yoo, K. S.; Jo, I. J.; Kook, D. H.; Lee, E. P.; Lee, J. C.; Bang, K. S.; Kim, H. D.

    2003-01-01

    In order to evaluate the long term storage safety study of the metallic spent fuel, U-5Zr, U-5Ti, U-5Ni, U-5Nb, and U-5Hf simulated metallic uranium alloys, known as corrosion resistant alloys, were fabricated and oxidized in oxygen gas at 200 .deg. C ∼ 300 .deg. C. All simulated metallic uranium alloys were more corrosion resistant than pure uranium metal, and corrosion resistance increases Nb, Ni, Ti, Zr, Hf in that order. The oxidation rates of uranium alloys determined and activation energy was calculated for each alloy. The matrix microstructure of the test specimens were analyzed using OM, SEM, and EPMA. It was concluded that Nb was the best acceptable alloying elements for reducing corrosion of uranium metal, and Ni, Ti were also considered to suitable as candidate

  16. Dynamic PET simulator via tomographic emission projection for kinetic modeling and parametric image studies.

    Science.gov (United States)

    Häggström, Ida; Beattie, Bradley J; Schmidtlein, C Ross

    2016-06-01

    To develop and evaluate a fast and simple tool called dpetstep (Dynamic PET Simulator of Tracers via Emission Projection), for dynamic PET simulations as an alternative to Monte Carlo (MC), useful for educational purposes and evaluation of the effects of the clinical environment, postprocessing choices, etc., on dynamic and parametric images. The tool was developed in matlab using both new and previously reported modules of petstep (PET Simulator of Tracers via Emission Projection). Time activity curves are generated for each voxel of the input parametric image, whereby effects of imaging system blurring, counting noise, scatters, randoms, and attenuation are simulated for each frame. Each frame is then reconstructed into images according to the user specified method, settings, and corrections. Reconstructed images were compared to MC data, and simple Gaussian noised time activity curves (GAUSS). dpetstep was 8000 times faster than MC. Dynamic images from dpetstep had a root mean square error that was within 4% on average of that of MC images, whereas the GAUSS images were within 11%. The average bias in dpetstep and MC images was the same, while GAUSS differed by 3% points. Noise profiles in dpetstep images conformed well to MC images, confirmed visually by scatter plot histograms, and statistically by tumor region of interest histogram comparisons that showed no significant differences (p dynamic PET and parametric images, and demonstrated that it generates both images and subsequent parametric images with very similar noise properties to those of MC images, in a fraction of the time. They believe dpetstep to be very useful for generating fast, simple, and realistic results, however since it uses simple scatter and random models it may not be suitable for studies investigating these phenomena. dpetstep can be downloaded free of cost from https://github.com/CRossSchmidtlein/dPETSTEP.

  17. Modelling injection rates of PUIs from photoionization using kinetic simulations of interstellar neutrals traversing the heliosphere

    Science.gov (United States)

    Keilbach, D.; Drews, C.; Taut, A.; Wimmer-Schweingruber, R. F.

    2016-12-01

    Recent studies of the inflow direction of the local insterstellar medium from PUI density distributions have shown that the extrema of the longitudinal distribution of PUI velocities (with respect to the solar wind speed) can be attributed to the radial velocity of the interstellar neutral seed population and is symmetric around the inflow direction of the local interstellar medium. This work is aimed to model pickup ion injection rates from photoionization (which is the main process of interstellar PUI production) throughout the heliosphere. To that end a seed population of interstellar neutrals is injected into a model heliosphere at 60 AU distance from the sun, whereas each particle's initial speed is given by a maxwellian distribution at a temperature of 1 eV and an inflow speed of 22 km/s. Then the density of the interstellar neutrals is integrated over the model heliosphere, while the movement of the neutrals is simulated using timestep methods. To model the focusing of the interstellar neutral trajectories from the sun's gravitational potential the model heliosphere contains a central gravitational potential.Each neutral test particle can be ionized via photoionization with a per-timestep probability antiproportional to the neutral's distance to the sun squared. By tracking the ionization rate location-dependently, PUI injection rates have been determined. Therefore using these simulations the density distributions of different species of interstellar neutrals have been calculated. In addition location-dependent injection rates of different species of PUIs have been calculated, which show an increased rate of PUI production in the focusing cone region (e.g. for He+ PUIs), but also in the crescent region (e.g. for O+ PUIs).Furthermore the longitudinal distribution of the neutrals' velocity at 1 AU is calculated from the simulation's results in order to estimate the PUI cut-off as a function of ecliptic longitude. Figure: Simulated He neutral density (left

  18. Dynamic PET simulator via tomographic emission projection for kinetic modeling and parametric image studies

    Energy Technology Data Exchange (ETDEWEB)

    Häggström, Ida, E-mail: haeggsti@mskcc.org [Department of Medical Physics, Memorial Sloan Kettering Cancer Center, New York, New York 10065 and Department of Radiation Sciences, Umeå University, Umeå 90187 (Sweden); Beattie, Bradley J.; Schmidtlein, C. Ross [Department of Medical Physics, Memorial Sloan Kettering Cancer Center, New York, New York 10065 (United States)

    2016-06-15

    Purpose: To develop and evaluate a fast and simple tool called dPETSTEP (Dynamic PET Simulator of Tracers via Emission Projection), for dynamic PET simulations as an alternative to Monte Carlo (MC), useful for educational purposes and evaluation of the effects of the clinical environment, postprocessing choices, etc., on dynamic and parametric images. Methods: The tool was developed in MATLAB using both new and previously reported modules of PETSTEP (PET Simulator of Tracers via Emission Projection). Time activity curves are generated for each voxel of the input parametric image, whereby effects of imaging system blurring, counting noise, scatters, randoms, and attenuation are simulated for each frame. Each frame is then reconstructed into images according to the user specified method, settings, and corrections. Reconstructed images were compared to MC data, and simple Gaussian noised time activity curves (GAUSS). Results: dPETSTEP was 8000 times faster than MC. Dynamic images from dPETSTEP had a root mean square error that was within 4% on average of that of MC images, whereas the GAUSS images were within 11%. The average bias in dPETSTEP and MC images was the same, while GAUSS differed by 3% points. Noise profiles in dPETSTEP images conformed well to MC images, confirmed visually by scatter plot histograms, and statistically by tumor region of interest histogram comparisons that showed no significant differences (p < 0.01). Compared to GAUSS, dPETSTEP images and noise properties agreed better with MC. Conclusions: The authors have developed a fast and easy one-stop solution for simulations of dynamic PET and parametric images, and demonstrated that it generates both images and subsequent parametric images with very similar noise properties to those of MC images, in a fraction of the time. They believe dPETSTEP to be very useful for generating fast, simple, and realistic results, however since it uses simple scatter and random models it may not be suitable for

  19. Dynamic PET simulator via tomographic emission projection for kinetic modeling and parametric image studies

    International Nuclear Information System (INIS)

    Häggström, Ida; Beattie, Bradley J.; Schmidtlein, C. Ross

    2016-01-01

    Purpose: To develop and evaluate a fast and simple tool called dPETSTEP (Dynamic PET Simulator of Tracers via Emission Projection), for dynamic PET simulations as an alternative to Monte Carlo (MC), useful for educational purposes and evaluation of the effects of the clinical environment, postprocessing choices, etc., on dynamic and parametric images. Methods: The tool was developed in MATLAB using both new and previously reported modules of PETSTEP (PET Simulator of Tracers via Emission Projection). Time activity curves are generated for each voxel of the input parametric image, whereby effects of imaging system blurring, counting noise, scatters, randoms, and attenuation are simulated for each frame. Each frame is then reconstructed into images according to the user specified method, settings, and corrections. Reconstructed images were compared to MC data, and simple Gaussian noised time activity curves (GAUSS). Results: dPETSTEP was 8000 times faster than MC. Dynamic images from dPETSTEP had a root mean square error that was within 4% on average of that of MC images, whereas the GAUSS images were within 11%. The average bias in dPETSTEP and MC images was the same, while GAUSS differed by 3% points. Noise profiles in dPETSTEP images conformed well to MC images, confirmed visually by scatter plot histograms, and statistically by tumor region of interest histogram comparisons that showed no significant differences (p < 0.01). Compared to GAUSS, dPETSTEP images and noise properties agreed better with MC. Conclusions: The authors have developed a fast and easy one-stop solution for simulations of dynamic PET and parametric images, and demonstrated that it generates both images and subsequent parametric images with very similar noise properties to those of MC images, in a fraction of the time. They believe dPETSTEP to be very useful for generating fast, simple, and realistic results, however since it uses simple scatter and random models it may not be suitable for

  20. Gyrocenter-gauge kinetic theory

    International Nuclear Information System (INIS)

    Qin, H.; Tang, W.M.; Lee, W.W.

    2000-01-01

    Gyrocenter-gauge kinetic theory is developed as an extension of the existing gyrokinetic theories. In essence, the formalism introduced here is a kinetic description of magnetized plasmas in the gyrocenter coordinates which is fully equivalent to the Vlasov-Maxwell system in the particle coordinates. In particular, provided the gyroradius is smaller than the scale-length of the magnetic field, it can treat high frequency range as well as the usual low frequency range normally associated with gyrokinetic approaches. A significant advantage of this formalism is that it enables the direct particle-in-cell simulations of compressional Alfven waves for MHD applications and of RF waves relevant to plasma heating in space and laboratory plasmas. The gyrocenter-gauge kinetic susceptibility for arbitrary wavelength and arbitrary frequency electromagnetic perturbations in a homogeneous magnetized plasma is shown to recover exactly the classical result obtained by integrating the Vlasov-Maxwell system in the particle coordinates. This demonstrates that all the waves supported by the Vlasov-Maxwell system can be studied using the gyrocenter-gauge kinetic model in the gyrocenter coordinates. This theoretical approach is so named to distinguish it from the existing gyrokinetic theory, which has been successfully developed and applied to many important low-frequency and long parallel wavelength problems, where the conventional meaning of gyrokinetic has been standardized. Besides the usual gyrokinetic distribution function, the gyrocenter-gauge kinetic theory emphasizes as well the gyrocenter-gauge distribution function, which sometimes contains all the physics of the problems being studied, and whose importance has not been realized previously. The gyrocenter-gauge distribution function enters Maxwell's equations through the pull-back transformation of the gyrocenter transformation, which depends on the perturbed fields. The efficacy of the gyrocenter-gauge kinetic approach is

  1. On-the-Fly Kinetic Monte Carlo Simulation of Aqueous Phase Advanced Oxidation Processes.

    Science.gov (United States)

    Guo, Xin; Minakata, Daisuke; Crittenden, John

    2015-08-04

    We have developed an on-the-fly kinetic Monte Carlo (KMC) model to predict the degradation mechanisms and fates of intermediates and byproducts that are produced during aqueous-phase advanced oxidation processes (AOPs). The on-the-fly KMC model is composed of a reaction pathway generator, a reaction rate constant estimator, a mechanistic reduction module, and a KMC solver. The novelty of this work is that we develop the pathway as we march forward in time rather than developing the pathway before we use the KMC method to solve the equations. As a result, we have fewer reactions to consider, and we have greater computational efficiency. We have verified this on-the-fly KMC model for the degradation of polyacrylamide (PAM) using UV light and titanium dioxide (i.e., UV/TiO2). Using the on-the-fly KMC model, we were able to predict the time-dependent profiles of the average molecular weight for PAM. The model provided detailed and quantitative insights into the time evolution of the molecular weight distribution and reaction mechanism. We also verified our on-the-fly KMC model for the destruction of (1) acetone, (2) trichloroethylene (TCE), and (3) polyethylene glycol (PEG) for the ultraviolet light and hydrogen peroxide AOP. We demonstrated that the on-the-fly KMC model can achieve the same accuracy as the computer-based first-principles KMC (CF-KMC) model, which has already been validated in our earlier work. The on-the-fly KMC is particularly suitable for molecules with large molecular weights (e.g., polymers) because the degradation mechanisms for large molecules can result in hundreds of thousands to even millions of reactions. The ordinary differential equations (ODEs) that describe the degradation pathways cannot be solved using traditional numerical methods, but the KMC can solve these equations.

  2. Numerical simulation of head top coal's stability control of fully mechanized longwall mining with sublevel caving face in large dip seam

    Energy Technology Data Exchange (ETDEWEB)

    Li, W.; Wan, Z.; Jiang, F.; Jia, P. [Beijing Science and Technology University, Beijing (China)

    2008-07-01

    Stability control of the head face's top-coal is one of the key techniques of realising high production and high efficiency in coal mining in fully mechanized top-coal caving face. The characteristics of the stress in the overlying strata of the fully mechanized top-coal caving face and the top coal were analysed using FLAC{sup 3D}. The results show that the tip-to-face top-coal generates a large deformation while it is in the stress-relaxed area. The top-coal in the front of the wall appears to be the failure area for the effect of the abutment pressure that spreads over the coal seam. The surrounding rock of the upper face end is the key part strengthened the control of the rib spalling. The first and frequent appearing phenomenon of losing stability of the powered supports is that the back base of the hydraulic power supports in the top of the face slips. Increasing the quality of support and so on can maintain the stability of surrounding rock. 4 refs., 7 figs., 1 tab.

  3. The Effect of D-(−-arabinose on Tyrosinase: An Integrated Study Using Computational Simulation and Inhibition Kinetics

    Directory of Open Access Journals (Sweden)

    Hong-Jian Liu

    2012-01-01

    Full Text Available Tyrosinase is a ubiquitous enzyme with diverse physiologic roles related to pigment production. Tyrosinase inhibition has been well studied for cosmetic, medicinal, and agricultural purposes. We simulated the docking of tyrosinase and D-(−-arabinose and found a binding energy of −4.5 kcal/mol for theup-formof D-(−-arabinose and −4.4 kcal/mol for thedown-form of D-(−-arabinose. The results of molecular dynamics simulation suggested that D-(−-arabinose interacts mostly with HIS85, HIS259, and HIS263, which are believed to be in the active site. Our kinetic study showed that D-(−-arabinose is a reversible, mixed-type inhibitor of tyrosinase (α-value =6.11±0.98, Ki=0.21±0.19 M. Measurements of intrinsic fluorescence showed that D-(−-arabinose induced obvious tertiary changes to tyrosinase (binding constant K=1.58±0.02 M−1, binding number n=1.49±0.06. This strategy of predicting tyrosinase inhibition based on specific interactions of aldehyde and hydroxyl groups with the enzyme may prove useful for screening potential tyrosinase inhibitors.

  4. Thermal hydraulic and neutron kinetic simulation of the Angra 2 reactor using a RELAP5/PARCS coupled model

    Energy Technology Data Exchange (ETDEWEB)

    Reis, Patricia A.L.; Costa, Antonella L.; Hamers, Adolfo R.; Pereira, Claubia; Rodrigues, Thiago D.A.; Mantecon, Javier G.; Veloso, Maria A.F., E-mail: patricialire@yahoo.com.br, E-mail: antonella@nuclear.ufmg.br, E-mail: adolforomerohamers@hotmail.com, E-mail: claubia@nuclear.ufmg.br, E-mail: thiagodanielbh@gmail.com, E-mail: mantecon1987@gmail.com, E-mail: dora@nuclear.ufmg.br [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Departamento de Engenharia Nuclear; Instituto Nacional de Ciencias e Tecnologia de Reatores Nucleares Inovadores (INCT/CNPq), Belo Horizonte (Brazil); Miro, Rafael; Verdu, Gumersindo, E-mail: rmiro@iqn.upv.es, E-mail: gverdu@iqn.upv.es [Universidad Politecnica de Valencia (Spain). Departamento de Ingenieria Quimica y Nuclear

    2015-07-01

    The computational advances observed in the last two decades have been provided direct impact on the researches related to nuclear simulations, which use several types of computer codes, including coupled between them, allowing representing with very accuracy the behavior of nuclear plants. Studies of complex scenarios in nuclear reactors have been improved by the use of thermal-hydraulic (TH) and neutron kinetics (NK) coupled codes. This technique consists in incorporating three-dimensional (3D) neutron modeling of the reactor core into codes, mainly to simulate transients that involve asymmetric core spatial power distributions and strong feedback effects between neutronics and reactor thermal-hydraulics. Therefore, this work presents preliminary results of TH RELAP5 and the NK PARCS calculations applied to model of the Angra 2 reactor. The WIMSD-5B code has been used to generate the macroscopic cross sections used in the NK code. The results obtained are satisfactory and represent important part of the development of this methodology. The next step is to couple the codes. (author)

  5. Kinetic Monte Carlo simulation of nanostructural evolution under post-irradiation annealing in dilute FeMnNi

    Energy Technology Data Exchange (ETDEWEB)

    Chiapetto, M. [SCK-CEN, Nuclear Materials Science Institute, Mol (Belgium); Unite Materiaux et Transformations (UMET), UMR 8207, Universite de Lille 1, ENSCL, Villeneuve d' Ascq (France); Becquart, C.S. [Unite Materiaux et Transformations (UMET), UMR 8207, Universite de Lille 1, ENSCL, Villeneuve d' Ascq (France); Laboratoire commun EDF-CNRS, Etude et Modelisation des Microstructures pour le Vieillissement des Materiaux (EM2VM) (France); Domain, C. [EDF R and D, Departement Materiaux et Mecanique des Composants, Les Renardieres, Moret sur Loing (France); Laboratoire commun EDF-CNRS, Etude et Modelisation des Microstructures pour le Vieillissement des Materiaux (EM2VM) (France); Malerba, L. [SCK-CEN, Nuclear Materials Science Institute, Mol (Belgium)

    2015-01-01

    Post-irradiation annealing experiments are often used to obtain clearer information on the nature of defects produced by irradiation. However, their interpretation is not always straightforward without the support of physical models. We apply here a physically-based set of parameters for object kinetic Monte Carlo (OKMC) simulations of the nanostructural evolution of FeMnNi alloys under irradiation to the simulation of their post-irradiation isochronal annealing, from 290 to 600 C. The model adopts a ''grey alloy'' scheme, i.e. the solute atoms are not introduced explicitly, only their effect on the properties of point-defect clusters is. Namely, it is assumed that both vacancy and SIA clusters are significantly slowed down by the solutes. The slowing down increases with size until the clusters become immobile. Specifically, the slowing down of SIA clusters by Mn and Ni can be justified in terms of the interaction between these atoms and crowdions in Fe. The results of the model compare quantitatively well with post-irradiation isochronal annealing experimental data, providing clear insight into the mechanisms that determine the disappearance or re-arrangement of defects as functions of annealing time and temperature. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  6. A Comparison of Fully Automated Methods of Data Analysis and Computer Assisted Heuristic Methods in an Electrode Kinetic Study of the Pathologically Variable [Fe(CN) 6 ] 3–/4– Process by AC Voltammetry

    KAUST Repository

    Morris, Graham P.; Simonov, Alexandr N.; Mashkina, Elena A.; Bordas, Rafel; Gillow, Kathryn; Baker, Ruth E.; Gavaghan, David J.; Bond, Alan M.

    2013-01-01

    Fully automated and computer assisted heuristic data analysis approaches have been applied to a series of AC voltammetric experiments undertaken on the [Fe(CN)6]3-/4- process at a glassy carbon electrode in 3 M KCl aqueous electrolyte. The recovered

  7. Global and kinetic MHD simulation by the Gpic-MHD code

    International Nuclear Information System (INIS)

    Naitou, Hiroshi; Yamada, Yusuke; Kajiwara, Kenji; Lee, Wei-li; Tokuda, Shinji; Yagi, Masatoshi

    2011-01-01

    In order to implement large-scale and high-beta tokamak simulation, a new algorithm of the electromagnetic gyrokinetic PIC (particle-in-cell) code was proposed and installed on the Gpic-MHD code [Gyrokinetic PIC code for magnetohydrodynamic (MHD) simulation]. In the new algorithm, the vortex equation and the generalized ohm's law along the magnetic field are derived from the basic equations of the gyrokinetic Vlasov, Poisson, and Ampere system and are used to describe the spatio-temporal evolution of the field quantities of the electrostatic potential φ and the longitudinal component of the vector potential A z . Particle information is mainly used to estimate second order moments in the generalized ohm's law. Because the lower order moments of the charge density and the longitudinal current density are not used explicitly to determine φ and A z , the numerical noise induced by the discreteness of particle quantities reduces drastically. Another advantage of the algorithm is that the longitudinal induced electric field, E Tz =-∂A z /∂t, is explicitly estimated by the generalized ohm's law and used in the equations of motion. The particle velocities along the magnetic field are used (v z -formulation) instead of generalized momentums (p z -formulation), hence there is no problem of 'cancellation', which appear when estimating A z from the Ampere's law in the p z -formulation. The successful simulation of the collisionless internal kink mode by new Gpic-MHD with the realistic values of the large-scale and high-beta, revealed the usefulness of the new algorithm. (author)

  8. Easy to use program “Simkine3” for simulating kinetic profiles of multi-step chemical Systems and optimisation of predictable rate coefficients therein

    Directory of Open Access Journals (Sweden)

    S.B. Jonnalagadda

    2012-08-01

    Full Text Available ‘Simkine3’, a Delphi based software is developed to simulate the kinetic schemes of complex reaction mechanisms involving multiple sequential and competitive elementary steps for homogeneous and heterogeneous chemical reactions. Simkine3 is designed to translate the user specified mechanism into chemical first-order differential equations (ODEs and optimise the estimated rate constants in such a way that simulated curves match the experimental kinetic profiles. TLSoda which uses backward differentiation method is utilised to solve resulting ODEs and Downhill Simplex method is used to optimise the estimated rate constants in a robotic way. An online help file is developed using HelpScrible Demo to guide the users of Simkine3. The versatility of the software is demonstrated by simulating the complex reaction between methylene violet and acidic bromate, a reaction which exhibits complex nonlinear kinetics. The new software is validated after testing it on a 19-step intricate mechanism involving 15 different species. The kinetic profiles of multiple simulated curves, illustrating the effect of initial concentrations of bromate, and bromide were matched with the corresponding experimental curves.DOI: http://dx.doi.org/10.4314/bcse.v26i2.10

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

    Science.gov (United States)

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

    2018-01-01

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

  10. Kinetic Simulations of the Self-Focusing and Dissipation of Finite-Width Electron Plasma Waves

    Energy Technology Data Exchange (ETDEWEB)

    Winjum, B. J. [Univ. of California, Los Angeles, CA (United States); Berger, R. L. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Chapman, T. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Banks, J. W. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Brunner, S. [Federal Inst. of Technology, Lausanne (Switzerland)

    2013-09-01

    Two-dimensional simulations, both Vlasov and particle-in-cell, are presented that show the evolution of the field and electron distribution of finite-width, nonlinear electron plasma waves. The intrinsically intertwined effects of self-focusing and dissipation of field energy caused by electron trapping are studied in simulated systems that are hundreds of wavelengths long in the transverse direction but only one wavelength long and periodic in the propagation direction. From various initial wave states, both the width at focus Δm relative to the initial width Δ0 and the maximum field amplitude at focus are shown to be a function of the growth rate of the transverse modulational instability γTPMI divided by the loss rate of field energy νE to electrons escaping the trapping region. With dissipation included, an amplitude threshold for self-focusing γTPMIE~1 is found that supports the analysis of Rose [Phys. Plasmas 12, 012318 (2005)].

  11. Kinetic-MHD simulations of gyroresonance instability driven by CR pressure anisotropy

    Science.gov (United States)

    Lebiga, O.; Santos-Lima, R.; Yan, H.

    2018-05-01

    The transport of cosmic rays (CRs) is crucial for the understanding of almost all high-energy phenomena. Both pre-existing large-scale magnetohydrodynamic (MHD) turbulence and locally generated turbulence through plasma instabilities are important for the CR propagation in astrophysical media. The potential role of the resonant instability triggered by CR pressure anisotropy to regulate the parallel spatial diffusion of low-energy CRs (≲100 GeV) in the interstellar and intracluster medium of galaxies has been shown in previous theoretical works. This work aims to study the gyroresonance instability via direct numerical simulations, in order to access quantitatively the wave-particle scattering rates. For this, we employ a 1D PIC-MHD code to follow the growth and saturation of the gyroresonance instability. We extract from the simulations the pitch-angle diffusion coefficient Dμμ produced by the instability during the linear and saturation phases, and a very good agreement (within a factor of 3) is found with the values predicted by the quasi-linear theory (QLT). Our results support the applicability of the QLT for modelling the scattering of low-energy CRs by the gyroresonance instability in the complex interplay between this instability and the large-scale MHD turbulence.

  12. Simulation of surface crack initiation induced by slip localization and point defects kinetics

    International Nuclear Information System (INIS)

    Sauzay, Maxime; Liu, Jia; Rachdi, Fatima

    2014-01-01

    Crack initiation along surface persistent slip bands (PSBs) has been widely observed and modelled. Nevertheless, from our knowledge, no physically-based fracture modelling has been proposed and validated with respect to the numerous recent experimental data showing the strong relationship between extrusion and microcrack initiation. The whole FE modelling accounts for: - localized plastic slip in PSBs; - production and annihilation of vacancies induced by cyclic slip. If temperature is high enough, point defects may diffuse in the surrounding matrix due to large concentration gradients, allowing continuous extrusion growth in agreement with Polak's model. At each cycle, the additional atoms diffusing from the matrix are taken into account by imposing an incremental free dilatation; - brittle fracture at the interfaces between PSBs and their surrounding matrix which is simulated using cohesive zone modelling. Any inverse fitting of parameter is avoided. Only experimental single crystal data are used such as hysteresis loops and resistivity values. Two fracture parameters are required: the {111} surface energy which depends on environment and the cleavage stress which is predicted by the universal binding energy relationship. The predicted extrusion growth curves agree rather well with the experimental data published for copper and the 316L steel. A linear dependence with respect to PSB length, thickness and slip plane angle is predicted in agreement with recent AFM measurement results. Crack initiation simulations predict fairly well the effects of PSB length and environment for copper single and poly-crystals. (authors)

  13. Migration kinetics of four photo-initiators from paper food packaging to solid food simulants.

    Science.gov (United States)

    Cai, Huimei; Ji, Shuilin; Zhang, Juzhou; Tao, Gushuai; Peng, Chuanyi; Hou, Ruyan; Zhang, Liang; Sun, Yue; Wan, Xiaochun

    2017-09-01

    The migration behaviour of four photo-initiators (BP, EHA, MBP and Irgacure 907) was studied by 'printing' onto four different food-packaging materials (Kraft paper, white cardboard, Polyethylene (PE)-coated paper and composite paper) and tracking movement into the food simulant: Tenax-TA (porous polymer 2,6-diphenyl furan resin). The results indicated that the migration of the photo-initiators was related to the molecular weight and log K o/w of each photo-initiator. At different temperatures, the migration rates of the photo-initiators were different in papers with different thicknesses. The amount of each photo-initiator found in the food was closely related to the food matrix. The Weibull model was used to predict the migration load into the food simulants by calculating the parameters τ and β and determining the relationship of the two parameters with temperature and paper thickness. The established Weibull model was then used to predict the migration of each photo-initiator with respect to different foods. A two-parameter Weibull model fitted the actual situation, with some deviation from the actual migration amount.

  14. Kinetic Scale Structure of Low-frequency Waves and Fluctuations

    Energy Technology Data Exchange (ETDEWEB)

    López, Rodrigo A.; Yoon, Peter H. [Institute for Physical Science and Technology, University of Maryland, College Park, MD 20742 (United States); Viñas, Adolfo F. [NASA Goddard Space Flight Center, Heliophysics Science Division, Geospace Physics Laboratory, Mail Code 673, Greenbelt, MD 20771 (United States); Araneda, Jaime A., E-mail: rlopezh@umd.edu, E-mail: yoonp@umd.edu [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Concepción, Concepción (Chile)

    2017-08-10

    The dissipation of solar wind turbulence at kinetic scales is believed to be important for the heating of the corona and for accelerating the wind. The linear Vlasov kinetic theory is a useful tool for identifying various wave modes, including kinetic Alfvén, fast magnetosonic/whistler, and ion-acoustic (or kinetic slow), and their possible roles in the dissipation. However, the kinetic mode structure in the vicinity of ion-cyclotron modes is not clearly understood. The present paper aims to further elucidate the structure of these low-frequency waves by introducing discrete particle effects through hybrid simulations and Klimontovich formalism of spontaneous emission theory. The theory and simulation of spontaneously emitted low-frequency fluctuations are employed to identify and distinguish the detailed mode structures associated with ion-Bernstein modes versus quasi-modes. The spontaneous emission theory and simulation also confirm the findings of the Vlasov theory in that the kinetic Alfvén waves can be defined over a wide range of frequencies, including the proton cyclotron frequency and its harmonics, especially for high-beta plasmas. This implies that these low-frequency modes may play predominant roles even in the fully kinetic description of kinetic scale turbulence and dissipation despite the fact that cyclotron harmonic and Bernstein modes may also play important roles in wave–particle interactions.

  15. Effects of Groundwater Dynamics on Hydrometeorological Conditions over South America: Analysis of Offline NoahMP and Fully-coupled WRF-NoahMP Simulations

    Science.gov (United States)

    Martinez-Agudelo, J. A.; Dominguez, F.; Miguez-Macho, G.

    2014-12-01

    Renalysis data suggests that nearly 20% of the atmospheric moisture over the La Plata basin comes from Amazonian Evapotranspiration (ET). However, these estimates of ET are model dependent. Simulations using land-surface models (LSMs) in off-line mode (i.e. with prescribed atmospheric forcing) have shown that Amazonian ET depends on the groundwater dynamics. In this study we use the NoahMP LSM in off-line mode and the coupled system WRF-NoahMP to assess the role of groundwater on South American ET. In particular, we study the role of the groundwater in sustaining ET during the dry season in the southern Amazon and the La Plata basin. We compare simulations that do not account for the groundwater reservoir (free drainage approach) with simulations that include the Miguez-Macho and Fan parameterization to represent the groundwater storage, its lateral flow, and its interaction with the unsaturated zone. The off-line simulations show the effects associated solely with groundwater dynamics (as opposed to coupled land-atmosphere processes), while the coupled simulations provide information about the regulation and/or response from the atmosphere. Preliminary results from the coupled system suggest that the largest effects of the groundwater on ET are observed during the austral dry season. ET is larger over regions of Bolivia, Paraguay and Argentina when groundwater is included, due to the existence of a relatively shallow water table over these regions, which via upward capillary fluxes reduces drainage during the rainy season and increases soil moisture availability in the dry season. These differences in the simulated ET could have an impact on the estimates of the transport of atmospheric moisture to La Plata basin.

  16. Insight derived from molecular dynamics simulations into molecular motions, thermodynamics and kinetics of HIV-1 gp120.

    Directory of Open Access Journals (Sweden)

    Peng Sang

    Full Text Available Although the crystal structures of the HIV-1 gp120 core bound and pre-bound by CD4 are known, the details of dynamics involved in conformational equilibrium and transition in relation to gp120 function have remained elusive. The homology models of gp120 comprising the N- and C-termini and loops V3 and V4 in the CD4-bound and CD4-unbound states were built and subjected to molecular dynamics (MD simulations to investigate the differences in dynamic properties and molecular motions between them. The results indicate that the CD4-bound gp120 adopted a more compact and stable conformation than the unbound form during simulations. For both the unbound and bound gp120, the large concerted motions derived from essential dynamics (ED analyses can influence the size/shape of the ligand-binding channel/cavity of gp120 and, therefore, were related to its functional properties. The differences in motion direction between certain structural components of these two forms of gp120 were related to the conformational interconversion between them. The free energy calculations based on the metadynamics simulations reveal a more rugged and complex free energy landscape (FEL for the unbound than for the bound gp120, implying that gp120 has a richer conformational diversity in the unbound form. The estimated free energy difference of ∼-6.0 kJ/mol between the global minimum free energy states of the unbound and bound gp120 indicates that gp120 can transform spontaneously from the unbound to bound states, revealing that the bound state represents a high-probability "ground state" for gp120 and explaining why the unbound state resists crystallization. Our results provide insight into the dynamics-and-function relationship of gp120, and facilitate understandings of the thermodynamics, kinetics and conformational control mechanism of HIV-1 gp120.

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

    Directory of Open Access Journals (Sweden)

    R.M. Churchill

    2017-08-01

    The XGCa simulation of the DIII-D tokamak in a nominally sheath-limited regime show many noteworthy features in the SOL. The density and ion temperature are higher at the low-field side, indicative of ion orbit loss. The SOL ion Mach flows are at experimentally relevant levels (Mi ∼ 0.5, with similar shapes and poloidal variation as observed in various tokamaks. Surprisingly, the ion Mach flows close to the sheath edge remain subsonic, in contrast to the typical fluid Bohm criterion requiring ion flows to be above sonic at the sheath edge. Related to this are the presence of elevated sheath potentials, eΔΦ/Te∼3−4, over most of the SOL, with regions in the near-SOL close to the separatrix having eΔΦ/Te > 4. These two results at the sheath edge are a consequence of non-Maxwellian features in the ions and electrons there.

  18. [Kinetic simulation of enhanced biological phosphorus removal with fermentation broth as carbon source].

    Science.gov (United States)

    Zhang, Chao; Chen, Yin-Guang

    2013-07-01

    As a high-quality carbon source, fermentation broth could promote the phosphorus removal efficiency in enhanced biological phosphorus removal (EBPR). The transformation of substrates in EBPR fed with fermentation broth was well simulated using the modified activated sludge model No. 2 (ASM2) based on the carbon source metabolism. When fermentation broth was used as the sole carbon source, it was found that heterotrophic bacteria acted as a promoter rather than a competitor to the phosphorus accumulating organisms (PAO). When fermentation broth was used as a supplementary carbon source of real municipal wastewater, the wastewater composition was optimized for PAO growth; and the PAO concentration, which was increased by 3.3 times compared to that in EBPR fed with solely real municipal wastewater, accounting for about 40% of the total biomass in the reactor.

  19. OBJECT KINETIC MONTE CARLO SIMULATIONS OF RADIATION DAMAGE IN BULK TUNGSTEN

    Energy Technology Data Exchange (ETDEWEB)

    Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.; Roche, Kenneth J.; Kurtz, Richard J.; Wirth, Brian D.

    2015-09-22

    We used our recently developed lattice based OKMC code; KSOME [1] to carryout simulations of radiation damage in bulk W. We study the effect of dimensionality of self interstitial atom (SIA) diffusion i.e. 1D versus 3D on the defect accumulation during irradiation with a primary knock-on atom (PKA) energy of 100 keV at 300 K for the dose rates of 10-5 and 10-6 dpa/s. As expected 3D SIA diffusion significantly reduces damage accumulation due to increased probability of recombination events. In addition, dose rate, over the limited range examined here, appears to have no effect in both cases of SIA diffusion.

  20. Kinetic analysis of enzyme systems with suicide substrate in the presence of a reversible competitive inhibitor, tested by simulated progress curves.

    Science.gov (United States)

    Moruno-Dávila, M A; Garrido-del Solo, C; García-Moreno, M; Havsteen, B H; Garcia-Sevilla, F; Garcia-Cánovas, F; Varón, R

    2001-02-01

    The use of suicide substrates remains a very important and useful method in enzymology for studying enzyme mechanisms and designing potential drugs. Suicide substrates act as modified substrates for the target enzymes and bind to the active site. Therefore the presence of a competitive reversible inhibitor decreases the rate of substrate-induced inactivation and protects the enzyme from this inactivation. This lowering on the inactivation rate has evident physiological advantages, since it allows the easy acquisition of experimental data and facilitates kinetic data analysis by providing another variable (inhibitor concentration). However despite the importance of the simultaneous action of a suicide substrate and a competitive reversible inhibition, to date no corresponding kinetic analysis has been carried out. Therefore we present a general kinetic analysis of a Michaelis-Menten reaction mechanism with double inhibition caused by both, a suicide substrate and a competitive reversible inhibitor. We assume rapid equilibrium of the reversible reaction steps involved, while the time course equations for the reaction product have been derived with the assumption of a limiting enzyme. The goodness of the analytical solutions has been tested by comparison with the simulated curves obtained by numerical integration. A kinetic data analysis to determine the corresponding kinetic parameters from the time progress curve of the product is suggested. In conclusion, we present a complete kinetic analysis of an enzyme reaction mechanism as described above in an attempt to fill a gap in the theoretical treatment of this type of system.

  1. Mathematical study and numerical simulations of bi-kinetic plasma sheaths

    International Nuclear Information System (INIS)

    Badsi, Mehdi

    2016-01-01

    This thesis focuses on the construction and the numerical simulation theoretical models of plasmas in interaction with an absorbing wall. These models are based on two species Vlasov-Poisson or Vlasov-Ampere systems in the presence of boundary conditions. The expected stationary solutions must verify the balance of the flux of charges in the orthogonal direction to the wall. This feature is called the ambi-polarity. Through the study of a non linear Poisson equation, we prove the well-posedness of 1d-1v stationary Vlasov-Poisson system, for which we determine incoming particles distributions and a wall potential that induces the ambi-polarity as well as a non negative charge density hold. We also give a quantitative estimates of the thickness of the boundary layer that develops at the wall. These results are illustrated numerically. We prove the linear stability of the electronic stationary solution for a non-stationary Vlasov-Ampere system. Finally, we study a 1d-3v stationary Vlasov-Poisson system in the presence of a constant and parallel to the wall magnetic field. We determine incoming particles distributions and a wall potential so that the ambi-polarity holds. We study a non linear Poisson equation through a non linear functional energy that admits minimizers. We established some bounds on the numerical parameters inside which, our model is relevant and we propose an interpretation of the results. (author)

  2. Anomalous electron transport in Hall-effect thrusters: Comparison between quasi-linear kinetic theory and particle-in-cell simulations

    Science.gov (United States)

    Lafleur, T.; Martorelli, R.; Chabert, P.; Bourdon, A.

    2018-06-01

    Kinetic drift instabilities have been implicated as a possible mechanism leading to anomalous electron cross-field transport in E × B discharges, such as Hall-effect thrusters. Such instabilities, which are driven by the large disparity in electron and ion drift velocities, present a significant challenge to modelling efforts without resorting to time-consuming particle-in-cell (PIC) simulations. Here, we test aspects of quasi-linear kinetic theory with 2D PIC simulations with the aim of developing a self-consistent treatment of these instabilities. The specific quantities of interest are the instability growth rate (which determines the spatial and temporal evolution of the instability amplitude), and the instability-enhanced electron-ion friction force (which leads to "anomalous" electron transport). By using the self-consistently obtained electron distribution functions from the PIC simulations (which are in general non-Maxwellian), we find that the predictions of the quasi-linear kinetic theory are in good agreement with the simulation results. By contrast, the use of Maxwellian distributions leads to a growth rate and electron-ion friction force that is around 2-4 times higher, and consequently significantly overestimates the electron transport. A possible method for self-consistently modelling the distribution functions without requiring PIC simulations is discussed.

  3. Study of photo-oxidative reactivity of sunscreening agents based on photo-oxidation of uric acid by kinetic Monte Carlo simulation.

    Science.gov (United States)

    Moradmand Jalali, Hamed; Bashiri, Hadis; Rasa, Hossein

    2015-05-01

    In the present study, the mechanism of free radical production by light-reflective agents in sunscreens (TiO2, ZnO and ZrO2) was obtained by applying kinetic Monte Carlo simulation. The values of the rate constants for each step of the suggested mechanism have been obtained by simulation. The effect of the initial concentration of mineral oxides and uric acid on the rate of uric acid photo-oxidation by irradiation of some sun care agents has been studied. The kinetic Monte Carlo simulation results agree qualitatively with the existing experimental data for the production of free radicals by sun care agents. Copyright © 2015 Elsevier B.V. All rights reserved.

  4. Numerical simulations of heat transfer in an annular fuel channel with three-dimensional spacer ribs set up periodically under a fully developed turbulent flow

    International Nuclear Information System (INIS)

    Takase, Kazuyuki; Akino, Norio

    1996-06-01

    Thermal-hydraulic characteristics of an annular fuel channel with spacer ribs for high temperature gas-cooled reactors were analyzed numerically by three-dimensional heat transfer computations under a fully developed turbulent flow. The two-equations κ-ε turbulence model was applied to the present turbulent analysis. In particular, the κ-ε turbulence model constants and the turbulent Prandtl number were improved from the previous standard values proposed by Jones and Launder in order to obtain heat transfer predictions with higher accuracy. Consequently, heat transfer coefficients and friction factors in the spacer-ribbed fuel channel were predicted with sufficient accuracy in the range of Reynolds number exceeding 3000. It was clarified quantitatively from the present study that main mechanism for the heat transfer augmentation in the spacer-ribbed fuel channel was combined effects of the turbulence promoter effect by the spacer ribs and the velocity acceleration effect by a reduction in the channel cross-section. (author)

  5. Fast and local non-linear evolution of steep wave-groups on deep water: A comparison of approximate models to fully non-linear simulations

    International Nuclear Information System (INIS)

    Adcock, T. A. A.; Taylor, P. H.

    2016-01-01

    The non-linear Schrödinger equation and its higher order extensions are routinely used for analysis of extreme ocean waves. This paper compares the evolution of individual wave-packets modelled using non-linear Schrödinger type equations with packets modelled using fully non-linear potential flow models. The modified non-linear Schrödinger Equation accurately models the relatively large scale non-linear changes to the shape of wave-groups, with a dramatic contraction of the group along the mean propagation direction and a corresponding extension of the width of the wave-crests. In addition, as extreme wave form, there is a local non-linear contraction of the wave-group around the crest which leads to a localised broadening of the wave spectrum which the bandwidth limited non-linear Schrödinger Equations struggle to capture. This limitation occurs for waves of moderate steepness and a narrow underlying spectrum

  6. Correction of MHS Viscosimetric Constants upon Numerical Simulation of Temperature Induced Degradation Kinetic of Chitosan Solutions

    Directory of Open Access Journals (Sweden)

    Vincenzo Maria De Benedictis

    2016-05-01

    Full Text Available The Mark–Houwink–Sakurada (MHS equation allows for estimation of rheological properties, if the molecular weight is known along with good understanding of the polymer conformation. The intrinsic viscosity of a polymer solution is related to the polymer molecular weight according to the MHS equation, where the value of the constants is related to the specific solvent and its concentration. However, MHS constants do not account for other characteristics of the polymeric solutions, i.e., Deacetilation Degree (DD when the solute is chitosan. In this paper, the degradation of chitosan in different acidic environments by thermal treatment is addressed. In particular, two different solutions are investigated (used as solvent acetic or hydrochloric acid with different concentrations used for the preparation of chitosan solutions. The samples were treated at different temperatures (4, 30, and 80 °C and time points (3, 6 and 24 h. Rheological, Gel Permeation Chromatography (GPC, Fourier Transform Infrared Spectroscopy (FT-IR, Differential Scanning Calorimetry (DSC and Thermal Gravimetric Analyses (TGA were performed in order to assess the degradation rate of the polymer backbones. Measured values of molecular weight have been integrated in the simulation of the batch degradation of chitosan solutions for evaluating MHS coefficients to be compared with their corresponding experimental values. Evaluating the relationship between the different parameters used in the preparation of chitosan solutions (e.g., temperature, time, acid type and concentration, and their contribution to the degradation of chitosan backbone, it is important to have a mathematical frame that could account for phenomena involved in polymer degradation that go beyond the solvent-solute combination. Therefore, the goal of the present work is to propose an integration of MHS coefficients for chitosan solutions that contemplate a deacetylation degree for chitosan systems or a more

  7. Simulator of the punctual kinetics of a TRIGA Mark III reactor with power diffuse control in a visual environment

    International Nuclear Information System (INIS)

    Perez M, C.

    2004-01-01

    The development of a software is presented that simulates the punctual kinetics of a nuclear reactor of investigation model TRIGA Mark III, generating the answers of the reactor low different algorithms of control of power. The user requires a graphic interface that allows him easily interacting with the simulator. To achieve the proposed objective, first the system was modeled in open loop, not using a mathematical model of the consistent reactor in a system of linear ordinary differential equations. For their solution in real time the numeric method of Runge-Kutta-Fehlberg was used. As second phase, it was modeled to the system in closed loop, using for it an algorithm of control of the power based on fuzzy logic. This software has as purpose to help the investigator in the control area who will be able to prove different algorithms for the control of the power of the reactor. This is achieved using the code source in language C, C++, Visual Basic, with which a file is generated. DLL and it is inserted in the simulator. Then they will be able to visualize the results as if their controller had installed in the reactor, analyzing the behavior of all his variables that will be stored in files, for his later study. The easiness of proving these control algorithms in the reactor without necessity to make it physically has important consequences as the saving in the expense of fuel, the not generation of radioactive waste and the most important thing, one doesn't run any risk. The simulator can be used how many times it is necessary until the total purification of the algorithm. This program is the base for following investigation processes, enlarging the capacities and options of the same one. The program fulfills the time of execution satisfactorily, assisting to the necessity of visualizing the behavior in real time of the reactor, and it responds from an effective way to the petitions of changes of power on the part of the user. (Author)

  8. Kinetics of Quality Changes of Pangasius Fillets at Stable and Dynamic Temperatures, Simulating Downstream Cold Chain Conditions

    Directory of Open Access Journals (Sweden)

    Nga Mai

    2017-01-01

    Full Text Available This study was about the quality changes of Pangasius fillets during storage under simulated temperature conditions of downstream cold chain. Sensory, chemical, and microbiological analyses were conducted over storage time and bacterial growth was modelled. Sensory quality index (QI, at five stable (1, 4, 9, 15, and 19 ± 1°C and three dynamic temperatures, progressed faster at higher temperatures, especially with sooner temperature abuses. Total volatile basic nitrogen remained under the acceptable limit throughout all the storage conditions. Total viable psychrotrophic counts (TVC were around 5.68 ± 0.24 log CFU g−1 at the beginning and exceeded the limit of 6 log CFU g−1 after 216, 96, 36, 16, and 7 h at 1, 4, 9, 15, and 19 ± 1°C, respectively. Meanwhile, Pseudomonas counts started at 3.81 ± 0.53 log CFU g−1 and reached 4.60–6.36 log CFU g−1 by the time of TVC rejection. Since lower shelf lives were given by TVC rather than QI, it should be appropriate to base the product shelf life on the TVC acceptable limit. Kinetics models based on the Baranyi and Roberts and square root models, developed for TVC and Pseudomonas spp., gave acceptable bacterial estimations at dynamic temperatures, with over 80% of observed counts within the acceptable simulation zone, revealing promising model applicability as a supporting tool for cold chain management. However, further improvement and validation of the models are needed.

  9. Development of a discrete gas-kinetic scheme for simulation of two-dimensional viscous incompressible and compressible flows.

    Science.gov (United States)

    Yang, L M; Shu, C; Wang, Y

    2016-03-01

    In this work, a discrete gas-kinetic scheme (DGKS) is presented for simulation of two-dimensional viscous incompressible and compressible flows. This scheme is developed from the circular function-based GKS, which was recently proposed by Shu and his co-workers [L. M. Yang, C. Shu, and J. Wu, J. Comput. Phys. 274, 611 (2014)]. For the circular function-based GKS, the integrals for conservation forms of moments in the infinity domain for the Maxwellian function-based GKS are simplified to those integrals along the circle. As a result, the explicit formulations of conservative variables and fluxes are derived. However, these explicit formulations of circular function-based GKS for viscous flows are still complicated, which may not be easy for the application by new users. By using certain discrete points to represent the circle in the phase velocity space, the complicated formulations can be replaced by a simple solution process. The basic requirement is that the conservation forms of moments for the circular function-based GKS can be accurately satisfied by weighted summation of distribution functions at discrete points. In this work, it is shown that integral quadrature by four discrete points on the circle, which forms the D2Q4 discrete velocity model, can exactly match the integrals. Numerical results showed that the present scheme can provide accurate numerical results for incompressible and compressible viscous flows with roughly the same computational cost as that needed by the Roe scheme.

  10. One-dimensional model of interacting-step fluctuations on vicinal surfaces: Analytical formulas and kinetic Monte Carlo simulations

    Science.gov (United States)

    Patrone, Paul N.; Einstein, T. L.; Margetis, Dionisios

    2010-12-01

    We study analytically and numerically a one-dimensional model of interacting line defects (steps) fluctuating on a vicinal crystal. Our goal is to formulate and validate analytical techniques for approximately solving systems of coupled nonlinear stochastic differential equations (SDEs) governing fluctuations in surface motion. In our analytical approach, the starting point is the Burton-Cabrera-Frank (BCF) model by which step motion is driven by diffusion of adsorbed atoms on terraces and atom attachment-detachment at steps. The step energy accounts for entropic and nearest-neighbor elastic-dipole interactions. By including Gaussian white noise to the equations of motion for terrace widths, we formulate large systems of SDEs under different choices of diffusion coefficients for the noise. We simplify this description via (i) perturbation theory and linearization of the step interactions and, alternatively, (ii) a mean-field (MF) approximation whereby widths of adjacent terraces are replaced by a self-consistent field but nonlinearities in step interactions are retained. We derive simplified formulas for the time-dependent terrace-width distribution (TWD) and its steady-state limit. Our MF analytical predictions for the TWD compare favorably with kinetic Monte Carlo simulations under the addition of a suitably conservative white noise in the BCF equations.

  11. One-dimensional model of interacting-step fluctuations on vicinal surfaces: Analytical formulas and kinetic Monte-Carlo simulations

    Science.gov (United States)

    Patrone, Paul; Einstein, T. L.; Margetis, Dionisios

    2011-03-01

    We study a 1+1D, stochastic, Burton-Cabrera-Frank (BCF) model of interacting steps fluctuating on a vicinal crystal. The step energy accounts for entropic and nearest-neighbor elastic-dipole interactions. Our goal is to formulate and validate a self-consistent mean-field (MF) formalism to approximately solve the system of coupled, nonlinear stochastic differential equations (SDEs) governing fluctuations in surface motion. We derive formulas for the time-dependent terrace width distribution (TWD) and its steady-state limit. By comparison with kinetic Monte-Carlo simulations, we show that our MF formalism improves upon models in which step interactions are linearized. We also indicate how fitting parameters of our steady state MF TWD may be used to determine the mass transport regime and step interaction energy of certain experimental systems. PP and TLE supported by NSF MRSEC under Grant DMR 05-20471 at U. of Maryland; DM supported by NSF under Grant DMS 08-47587.

  12. A New Coupled CFD/Neutron Kinetics System for High Fidelity Simulations of LWR Core Phenomena: Proof of Concept

    Directory of Open Access Journals (Sweden)

    Jorge Pérez Mañes

    2014-01-01

    Full Text Available The Institute for Neutron Physics and Reactor Technology (INR at the Karlsruhe Institute of Technology (KIT is investigating the application of the meso- and microscale analysis for the prediction of local safety parameters for light water reactors (LWR. By applying codes like CFD (computational fluid dynamics and SP3 (simplified transport reactor dynamics it is possible to describe the underlying phenomena in a more accurate manner than by the nodal/coarse 1D thermal hydraulic coupled codes. By coupling the transport (SP3 based neutron kinetics (NK code DYN3D with NEPTUNE-CFD, within a parallel MPI-environment, the NHESDYN platform is created. The newly developed system will allow high fidelity simulations of LWR fuel assemblies and cores. In NHESDYN, a heat conduction solver, SYRTHES, is coupled to NEPTUNE-CFD. The driver module of NHESDYN controls the sequence of execution of the solvers as well as the communication between the solvers based on MPI. In this paper, the main features of NHESDYN are discussed and the proof of the concept is done by solving a single pin problem. The prediction capability of NHESDYN is demonstrated by a code-to-code comparison with the DYNSUB code. Finally, the future developments and validation efforts are highlighted.

  13. Comparison of reactor RA-4 kinetics with simulations with Matlab-Simulink for one group and six groups of delayed neutrons

    International Nuclear Information System (INIS)

    Orso, J A

    2012-01-01

    The critical state of a nuclear reactor is an unstable equilibrium. The nuclear reactor can go from critical to subcritical state or can go from critical to hypercritical state. Although the evolution of the system in these cases is slow, it requires the intervention of an operator to correct deviations. For this reason an automatic control technique was designed, based on the kinetic point to a group of delayed neutrons, which corrects deviations automatically. In this paper we study the point kinetics models in a group and six groups of delayed neutrons for different values of reactivity using the simulations software MATLAB, Simulink. A comparison of two models with the reactor kinetic behavior is made (author)

  14. Study of photo-oxidative reactivity of sunscreening agents based on photo-oxidation of uric acid by kinetic Monte Carlo simulation

    International Nuclear Information System (INIS)

    Moradmand Jalali, Hamed; Bashiri, Hadis; Rasa, Hossein

    2015-01-01

    In the present study, the mechanism of free radical production by light-reflective agents in sunscreens (TiO 2 , ZnO and ZrO 2 ) was obtained by applying kinetic Monte Carlo simulation. The values of the rate constants for each step of the suggested mechanism have been obtained by simulation. The effect of the initial concentration of mineral oxides and uric acid on the rate of uric acid photo-oxidation by irradiation of some sun care agents has been studied. The kinetic Monte Carlo simulation results agree qualitatively with the existing experimental data for the production of free radicals by sun care agents. - Highlights: • The mechanism and kinetics of uric acid photo-oxidation by irradiation of sun care agents has been obtained by simulation. • The mechanism has been used for free radical production of TiO 2 (rutile and anatase), ZnO and ZrO 2 . • The ratios of photo-activity of ZnO to anastase, rutile and ZrO have been obtained. • By doubling the initial concentrations of mineral oxide, the rate of reaction was doubled. • The optimum ratio of initial concentration of mineral oxides to uric acid has been obtained

  15. Study of photo-oxidative reactivity of sunscreening agents based on photo-oxidation of uric acid by kinetic Monte Carlo simulation

    Energy Technology Data Exchange (ETDEWEB)

    Moradmand Jalali, Hamed; Bashiri, Hadis, E-mail: hbashiri@kashanu.ac.ir; Rasa, Hossein

    2015-05-01

    In the present study, the mechanism of free radical production by light-reflective agents in sunscreens (TiO{sub 2}, ZnO and ZrO{sub 2}) was obtained by applying kinetic Monte Carlo simulation. The values of the rate constants for each step of the suggested mechanism have been obtained by simulation. The effect of the initial concentration of mineral oxides and uric acid on the rate of uric acid photo-oxidation by irradiation of some sun care agents has been studied. The kinetic Monte Carlo simulation results agree qualitatively with the existing experimental data for the production of free radicals by sun care agents. - Highlights: • The mechanism and kinetics of uric acid photo-oxidation by irradiation of sun care agents has been obtained by simulation. • The mechanism has been used for free radical production of TiO{sub 2} (rutile and anatase), ZnO and ZrO{sub 2}. • The ratios of photo-activity of ZnO to anastase, rutile and ZrO have been obtained. • By doubling the initial concentrations of mineral oxide, the rate of reaction was doubled. • The optimum ratio of initial concentration of mineral oxides to uric acid has been obtained.

  16. Numerical simulation of flood inundation using a well-balanced kinetic scheme for the shallow water equations with bulk recharge and discharge

    Science.gov (United States)

    Ersoy, Mehmet; Lakkis, Omar; Townsend, Philip

    2016-04-01

    The flow of water in rivers and oceans can, under general assumptions, be efficiently modelled using Saint-Venant's shallow water system of equations (SWE). SWE is a hyperbolic system of conservation laws (HSCL) which can be derived from a starting point of incompressible Navier-Stokes. A common difficulty in the numerical simulation of HSCLs is the conservation of physical entropy. Work by Audusse, Bristeau, Perthame (2000) and Perthame, Simeoni (2001), proposed numerical SWE solvers known as kinetic schemes (KSs), which can be shown to have desirable entropy-consistent properties, and are thus called well-balanced schemes. A KS is derived from kinetic equations that can be integrated into the SWE. In flood risk assessment models the SWE must be coupled with other equations describing interacting meteorological and hydrogeological phenomena such as rain and groundwater flows. The SWE must therefore be appropriately modified to accommodate source and sink terms, so kinetic schemes are no longer valid. While modifications of SWE in this direction have been recently proposed, e.g., Delestre (2010), we depart from the extant literature by proposing a novel model that is "entropy-consistent" and naturally extends the SWE by respecting its kinetic formulation connections. This allows us to derive a system of partial differential equations modelling flow of a one-dimensional river with both a precipitation term and a groundwater flow model to account for potential infiltration and recharge. We exhibit numerical simulations of the corresponding kinetic schemes. These simulations can be applied to both real world flood prediction and the tackling of wider issues on how climate and societal change are affecting flood risk.

  17. Multiple-correction hybrid k-exact schemes for high-order compressible RANS-LES simulations on fully unstructured grids

    Science.gov (United States)

    Pont, Grégoire; Brenner, Pierre; Cinnella, Paola; Maugars, Bruno; Robinet, Jean-Christophe

    2017-12-01

    A Godunov's type unstructured finite volume method suitable for highly compressible turbulent scale-resolving simulations around complex geometries is constructed by using a successive correction technique. First, a family of k-exact Godunov schemes is developed by recursively correcting the truncation error of the piecewise polynomial representation of the primitive variables. The keystone of the proposed approach is a quasi-Green gradient operator which ensures consistency on general meshes. In addition, a high-order single-point quadrature formula, based on high-order approximations of the successive derivatives of the solution, is developed for flux integration along cell faces. The proposed family of schemes is compact in the algorithmic sense, since it only involves communications between direct neighbors of the mesh cells. The numerical properties of the schemes up to fifth-order are investigated, with focus on their resolvability in terms of number of mesh points required to resolve a given wavelength accurately. Afterwards, in the aim of achieving the best possible trade-off between accuracy, computational cost and robustness in view of industrial flow computations, we focus more specifically on the third-order accurate scheme of the family, and modify locally its numerical flux in order to reduce the amount of numerical dissipation in vortex-dominated regions. This is achieved by switching from the upwind scheme, mostly applied in highly compressible regions, to a fourth-order centered one in vortex-dominated regions. An analytical switch function based on the local grid Reynolds number is adopted in order to warrant numerical stability of the recentering process. Numerical applications demonstrate the accuracy and robustness of the proposed methodology for compressible scale-resolving computations. In particular, supersonic RANS/LES computations of the flow over a cavity are presented to show the capability of the scheme to predict flows with shocks

  18. A kinetic Monte Carlo simulation method of van der Waals epitaxy for atomistic nucleation-growth processes of transition metal dichalcogenides.

    Science.gov (United States)

    Nie, Yifan; Liang, Chaoping; Cha, Pil-Ryung; Colombo, Luigi; Wallace, Robert M; Cho, Kyeongjae

    2017-06-07

    Controlled growth of crystalline solids is critical for device applications, and atomistic modeling methods have been developed for bulk crystalline solids. Kinetic Monte Carlo (KMC) simulation method provides detailed atomic scale processes during a solid growth over realistic time scales, but its application to the growth modeling of van der Waals (vdW) heterostructures has not yet been developed. Specifically, the growth of single-layered transition metal dichalcogenides (TMDs) is currently facing tremendous challenges, and a detailed understanding based on KMC simulations would provide critical guidance to enable controlled growth of vdW heterostructures. In this work, a KMC simulation method is developed for the growth modeling on the vdW epitaxy of TMDs. The KMC method has introduced full material parameters for TMDs in bottom-up synthesis: metal and chalcogen adsorption/desorption/diffusion on substrate and grown TMD surface, TMD stacking sequence, chalcogen/metal ratio, flake edge diffusion and vacancy diffusion. The KMC processes result in multiple kinetic behaviors associated with various growth behaviors observed in experiments. Different phenomena observed during vdW epitaxy process are analysed in terms of complex competitions among multiple kinetic processes. The KMC method is used in the investigation and prediction of growth mechanisms, which provide qualitative suggestions to guide experimental study.

  19. Study of ignition in a high compression ratio SI (spark ignition) methanol engine using LES (large eddy simulation) with detailed chemical kinetics

    International Nuclear Information System (INIS)

    Zhen, Xudong; Wang, Yang

    2013-01-01

    Methanol has been recently used as an alternative to conventional fuels for internal combustion engines in order to satisfy some environmental and economical concerns. In this paper, the ignition in a high compression ratio SI (spark ignition) methanol engine was studied by using LES (large eddy simulation) with detailed chemical kinetics. A 21-species, 84-reaction methanol mechanism was adopted to simulate the auto-ignition process of the methanol/air mixture. The MIT (minimum ignition temperature) and MIE (minimum ignition energy) are two important properties for designing safety standards and understanding the ignition process of combustible mixtures. The effects of the flame kernel size, flame kernel temperature and equivalence ratio were also examined on MIT, MIE and IDP (ignition delay period). The methanol mechanism was validated by experimental test. The simulated results showed that the flame kernel size, temperature and energy dramatically affected the values of the MIT, MIE and IDP for a methanol/air mixture, the value of the ignition delay period was not only related to the flame kernel energy, but also to the flame kernel temperature. - Highlights: • We used LES (large eddy simulation) coupled with detailed chemical kinetics to simulate methanol ignition. • The flame kernel size and temperature affected the minimum ignition temperature. • The flame kernel temperature and energy affected the ignition delay period. • The equivalence ratio of methanol–air mixture affected the ignition delay period

  20. A 3D kinetic Monte Carlo simulation study of resistive switching processes in Ni/HfO2/Si-n+-based RRAMs

    International Nuclear Information System (INIS)

    Aldana, S; García-Fernández, P; Jiménez-Molinos, F; Gómez-Campos, F; Roldán, J B; Rodríguez-Fernández, Alberto; Romero-Zaliz, R; González, M B; Campabadal, F

    2017-01-01

    A new RRAM simulation tool based on a 3D kinetic Monte Carlo algorithm has been implemented. The redox reactions and migration of cations are developed taking into consideration the temperature and electric potential 3D distributions within the device dielectric at each simulation time step. The filamentary conduction has been described by obtaining the percolation paths formed by metallic atoms. Ni/HfO 2 /Si-n + unipolar devices have been fabricated and measured. The different experimental characteristics of the devices under study have been reproduced with accuracy by means of simulations. The main physical variables can be extracted at any simulation time to clarify the physics behind resistive switching; in particular, the final conductive filament shape can be studied in detail. (paper)

  1. Fully portable blood irradiator

    International Nuclear Information System (INIS)

    Hungate, F.P.; Riemath, W.F.; Bunnell, L.R.

    1980-01-01

    A fully portable blood irradiator was developed using the beta emitter thulium-170 as the radiation source and vitreous carbon as the body of the irradiator, matrix for isotope encapsulation, and blood interface material. These units were placed in exteriorized arteriovenous shunts in goats, sheep, and dogs and the effects on circulating lymphocytes and on skin allograft retention times measured. The present work extends these studies by establishing baseline data for skin graft rejection times in untreated animals

  2. Some considerations on the treatment of the kinetic data of heterogeneous isotope exchange

    International Nuclear Information System (INIS)

    Koernyei, J.; Szirtes, L.; Lakatos, M.

    1985-01-01

    A direct curve simulation treatment was worked out for the evaluation of the kinetic curves of heterogeneous isotope exchange. Based on the data obtained by a personal computer, some considerations were made on the transport processes in the fully and half exchanged sodium forms of crystalline zirconium phosphate. (author)

  3. Defect kinetics in spinels: Long-time simulations of MgAl2O4, MgGa2O4, and MgIn2O4

    International Nuclear Information System (INIS)

    Uberuaga, B. P.; Voter, A. F.; Sickafus, K. E.; Bacorisen, D.; Smith, Roger; Ball, J. A.; Grimes, R. W.

    2007-01-01

    Building upon work in which we examined defect production and stability in spinels, we now turn to defect kinetics. Using temperature accelerated dynamics (TAD), we characterize the kinetics of defects in three spinel oxides: magnesium aluminate MgAl 2 O 4 , magnesium gallate MgGa 2 O 4 , and magnesium indate MgIn 2 O 4 . These materials have varying tendencies to disorder on the cation sublattices. In order to understand chemical composition effects, we first examine defect kinetics in perfectly ordered, or normal, spinels, focusing on point defects on each sublattice. We then examine the role that cation disorder has on defect mobility. Using TAD, we find that disorder creates local environments which strongly trap point defects, effectively reducing their mobility. We explore the consequences of this trapping via kinetic Monte Carlo (KMC) simulations on the oxygen vacancy (V O ) in MgGa 2 O 4 , finding that V O mobility is directly related to the degree of inversion in the system

  4. First-principles kinetic Monte Carlo simulations of ammonia oxidation at RuO{sub 2}(110): Selectivity vs. semi-local DFT

    Energy Technology Data Exchange (ETDEWEB)

    Mangold, Claudia [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany); Reuter, Karsten [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany); Technische Universitaet, Muenchen (Germany)

    2011-07-01

    Reaching a detailed mechanistic understanding of high selectivity in surface catalytic processes is one of the central goals in present-day catalysis research. The Surface Science approach to this problem focuses on the investigation of well-defined model systems that reduce the complexity but still capture the relevant aspects. In this respect, the almost 100% selectivity reported in detailed experiments for the oxidation of NH{sub 3} to NO at RuO{sub 2}(110) presents an ideal benchmark for a quantitative theoretical analysis. To this end we perform detailed kinetic Monte Carlo simulations based on kinetic parameters derived from density-functional theory (DFT). The obtained turnover frequency for molecular nitrogen is in rather good agreement with the experimental data. However, even with an extended set of elementary processes we are not able to reproduce the experimental findings for the production of NO and therewith the selectivity. The central quantities that decisively determine the latter are the binding energy of NO and the N diffusion barrier. Suspecting the approximate energetics obtained with the employed semi-local DFT functional as reason for the discrepancy, we recalculate the kinetic parameters with different functionals and discuss the resulting effects in the kMC simulations.

  5. Android Fully Loaded

    CERN Document Server

    Huddleston, Rob

    2012-01-01

    Fully loaded with the latest tricks and tips on your new Android! Android smartphones are so hot, they're soaring past iPhones on the sales charts. And the second edition of this muscular little book is equally impressive--it's packed with tips and tricks for getting the very most out of your latest-generation Android device. Start Facebooking and tweeting with your Android mobile, scan barcodes to get pricing and product reviews, download your favorite TV shows--the book is positively bursting with practical and fun how-tos. Topics run the gamut from using speech recognition, location-based m

  6. Effect of Pore Size and Pore Connectivity on Unidirectional Capillary Penetration Kinetics in 3-D Porous Media using Direct Numerical Simulation

    Science.gov (United States)

    Fu, An; Palakurthi, Nikhil; Konangi, Santosh; Comer, Ken; Jog, Milind

    2017-11-01

    The physics of capillary flow is used widely in multiple fields. Lucas-Washburn equation is developed by using a single pore-sized capillary tube with continuous pore connection. Although this equation has been extended to describe the penetration kinetics into porous medium, multiple studies have indicated L-W does not accurately predict flow patterns in real porous media. In this study, the penetration kinetics including the effect of pore size and pore connectivity will be closely examined since they are expected to be the key factors effecting the penetration process. The Liquid wicking process is studied from a converging and diverging capillary tube to the complex virtual 3-D porous structures with Direct Numerical Simulation (DNS) using the Volume-Of-Fluid (VOF) method within the OpenFOAM CFD Solver. Additionally Porous Medium properties such as Permeability (k) , Tortuosity (τ) will be also analyzed.

  7. Comparison of the generalized Riemann solver and the gas-kinetic scheme for inviscid compressible flow simulations

    International Nuclear Information System (INIS)

    Li Jiequan; Li Qibing; Xu Kun

    2011-01-01

    The generalized Riemann problem (GRP) scheme for the Euler equations and gas-kinetic scheme (GKS) for the Boltzmann equation are two high resolution shock capturing schemes for fluid simulations. The difference is that one is based on the characteristics of the inviscid Euler equations and their wave interactions, and the other is based on the particle transport and collisions. The similarity between them is that both methods can use identical MUSCL-type initial reconstructions around a cell interface, and the spatial slopes on both sides of a cell interface involve in the gas evolution process and the construction of a time-dependent flux function. Although both methods have been applied successfully to the inviscid compressible flow computations, their performances have never been compared. Since both methods use the same initial reconstruction, any difference is solely coming from different underlying mechanism in their flux evaluation. Therefore, such a comparison is important to help us to understand the correspondence between physical modeling and numerical performances. Since GRP is so faithfully solving the inviscid Euler equations, the comparison can be also used to show the validity of solving the Euler equations itself. The numerical comparison shows that the GRP exhibits a slightly better computational efficiency, and has comparable accuracy with GKS for the Euler solutions in 1D case, but the GKS is more robust than GRP. For the 2D high Mach number flow simulations, the GKS is absent from the shock instability and converges to the steady state solutions faster than the GRP. The GRP has carbuncle phenomena, likes a cloud hanging over exact Riemann solvers. The GRP and GKS use different physical processes to describe the flow motion starting from a discontinuity. One is based on the assumption of equilibrium state with infinite number of particle collisions, and the other starts from the non-equilibrium free transport process to evolve into an

  8. Simulation of the hot flow behaviour of a medium carbon microalloyed steel. Part 2. Dynamic recrystallization: onset and kinetics

    International Nuclear Information System (INIS)

    Cabrera, J.M.; Al Omar, A.; Prado, J.M.

    1997-01-01

    According to the part 1 of this work, in this second part the dynamic recrystallization of a commercial medium carbon microalloyed steel is characterized from the point of view of its onset and kinetics. For this purpose uniaxial hot compression tests were carried out over a range of five orders of magnitude in strain rate and 300 degree centigree of temperature. Experimental results are compared with those reported in the literature and the possible effect of dynamic precipitation is also analyzed. It is verified that the kinetics of dynamics recrystallization can balefully be described by the classical Avrami equation. (Author) 42 refs

  9. Kinetic parameters for source driven systems

    International Nuclear Information System (INIS)

    Dulla, S.; Ravetto, P.; Carta, M.; D'Angelo, A.

    2006-01-01

    The definition of the characteristic kinetic parameters of a subcritical source-driven system constitutes an interesting problem in reactor physics with important consequences for practical applications. Consistent and physically meaningful values of the parameters allow to obtain accurate results from kinetic simulation tools and to correctly interpret kinetic experiments. For subcritical systems a preliminary problem arises for the adoption of a suitable weighting function to be used in the projection procedure to derive a point model. The present work illustrates a consistent factorization-projection procedure which leads to the definition of the kinetic parameters in a straightforward manner. The reactivity term is introduced coherently with the generalized perturbation theory applied to the source multiplication factor ks, which is thus given a physical role in the kinetic model. The effective prompt lifetime is introduced on the assumption that a neutron generation can be initiated by both the fission process and the source emission. Results are presented for simplified configurations to fully comprehend the physical features and for a more complicated highly decoupled system treated in transport theory. (authors)

  10. Kinetic Monte Carlo simulations of the effect of the exchange control layer thickness in CoPtCrB/CoPtCrSiO granular media

    Science.gov (United States)

    Almudallal, Ahmad M.; Mercer, J. I.; Whitehead, J. P.; Plumer, M. L.; van Ek, J.

    2018-05-01

    A hybrid Landau Lifshitz Gilbert/kinetic Monte Carlo algorithm is used to simulate experimental magnetic hysteresis loops for dual layer exchange coupled composite media. The calculation of the rate coefficients and difficulties arising from low energy barriers, a fundamental problem of the kinetic Monte Carlo method, are discussed and the methodology used to treat them in the present work is described. The results from simulations are compared with experimental vibrating sample magnetometer measurements on dual layer CoPtCrB/CoPtCrSiO media and a quantitative relationship between the thickness of the exchange control layer separating the layers and the effective exchange constant between the layers is obtained. Estimates of the energy barriers separating magnetically reversed states of the individual grains in zero applied field as well as the saturation field at sweep rates relevant to the bit write speeds in magnetic recording are also presented. The significance of this comparison between simulations and experiment and the estimates of the material parameters obtained from it are discussed in relation to optimizing the performance of magnetic storage media.

  11. Kinetic Monte Carlo simulations of water ice porosity: extrapolations of deposition parameters from the laboratory to interstellar space

    Science.gov (United States)

    Clements, Aspen R.; Berk, Brandon; Cooke, Ilsa R.; Garrod, Robin T.

    2018-02-01

    Using an off-lattice kinetic Monte Carlo model we reproduce experimental laboratory trends in the density of amorphous solid water (ASW) for varied deposition angle, rate and surface temperature. Extrapolation of the model to conditions appropriate to protoplanetary disks and interstellar dark clouds indicate that these ices may be less porous than laboratory ices.

  12. Activation energy and R. Chen frequency factor in the Randall and Wilkins original equation for second order kinetics. Emission curve simulated in Microsoft Excel algebra

    International Nuclear Information System (INIS)

    Moreno M, A.; Moreno B, A.

    2000-01-01

    In this work the incorporation of activation energy and frequency factor parameters proposed by R. Chen are presented in the original formulation of Randall and wilkins second order kinetics. The results concordance are compared between the calculus following the R. Chen methodology with those ones obtained by direct incorporation of the previously indicated in the Randall-Wilkins-Levy expression for a simulated thermoluminescent emission curve of two peaks with maximum peak temperature (tm): t m1=120 and t m2=190. (Author)

  13. Fully electric waste collection

    CERN Multimedia

    Anaïs Schaeffer

    2015-01-01

    Since 15 June, Transvoirie, which provides waste collection services throughout French-speaking Switzerland, has been using a fully electric lorry for its collections on the CERN site – a first for the region!   Featuring a motor powered by electric batteries that charge up when the brakes are used, the new lorry that roams the CERN site is as green as can be. And it’s not only the motor that’s electric: its waste compactor and lifting mechanism are also electrically powered*, making it the first 100% electric waste collection vehicle in French-speaking Switzerland. Considering that a total of 15.5 tonnes of household waste and paper/cardboard are collected each week from the Meyrin and Prévessin sites, the benefits for the environment are clear. This improvement comes as part of CERN’s contract with Transvoirie, which stipulates that the firm must propose ways of becoming more environmentally friendly (at no extra cost to CERN). *The was...

  14. Kinetic Monte Carlo simulation of three-dimensional shape evolution with void formation using Solid-by-Solid model: Application to via and trench filling

    International Nuclear Information System (INIS)

    Kaneko, Yutaka; Hiwatari, Yasuaki; Ohara, Katsuhiko; Asa, Fujio

    2013-01-01

    In this paper we present the Kinetic Monte Carlo simulation system for the simulation of three-dimensional shape evolution with void formation as a model for electrodeposition. The basic system is the Solid-by-Solid model which is an extension of the conventional Solid-on-Solid model for crystal growth to include void formation. The advantage of the Solid-by-Solid model is that complex three-dimensional shape evolution accompanying void formation (from point defects to macro voids) can be simulated without the difficulty of treating moving boundaries. This model has been extended to include the solution part in which the migration of ions is simulated by the coarse-grained random walk. A multi-scale method is employed to generate the concentration gradient in the diffusion layer. The extended model is applied to the simulation of via and trench fillings by copper electrodeposition. Three kinds of additives are included: suppressors, accelerators and chloride ions. The mechanism of void formation, effects of additives and their influence on the bottom-up filling are discussed within the framework of this model

  15. Investigation of resistance switching in SiO x RRAM cells using a 3D multi-scale kinetic Monte Carlo simulator

    Science.gov (United States)

    Sadi, Toufik; Mehonic, Adnan; Montesi, Luca; Buckwell, Mark; Kenyon, Anthony; Asenov, Asen

    2018-02-01

    We employ an advanced three-dimensional (3D) electro-thermal simulator to explore the physics and potential of oxide-based resistive random-access memory (RRAM) cells. The physical simulation model has been developed recently, and couples a kinetic Monte Carlo study of electron and ionic transport to the self-heating phenomenon while accounting carefully for the physics of vacancy generation and recombination, and trapping mechanisms. The simulation framework successfully captures resistance switching, including the electroforming, set and reset processes, by modeling the dynamics of conductive filaments in the 3D space. This work focuses on the promising yet less studied RRAM structures based on silicon-rich silica (SiO x ) RRAMs. We explain the intrinsic nature of resistance switching of the SiO x layer, analyze the effect of self-heating on device performance, highlight the role of the initial vacancy distributions acting as precursors for switching, and also stress the importance of using 3D physics-based models to capture accurately the switching processes. The simulation work is backed by experimental studies. The simulator is useful for improving our understanding of the little-known physics of SiO x resistive memory devices, as well as other oxide-based RRAM systems (e.g. transition metal oxide RRAMs), offering design and optimization capabilities with regard to the reliability and variability of memory cells.

  16. Investigation of resistance switching in SiO x RRAM cells using a 3D multi-scale kinetic Monte Carlo simulator.

    Science.gov (United States)

    Sadi, Toufik; Mehonic, Adnan; Montesi, Luca; Buckwell, Mark; Kenyon, Anthony; Asenov, Asen

    2018-02-28

    We employ an advanced three-dimensional (3D) electro-thermal simulator to explore the physics and potential of oxide-based resistive random-access memory (RRAM) cells. The physical simulation model has been developed recently, and couples a kinetic Monte Carlo study of electron and ionic transport to the self-heating phenomenon while accounting carefully for the physics of vacancy generation and recombination, and trapping mechanisms. The simulation framework successfully captures resistance switching, including the electroforming, set and reset processes, by modeling the dynamics of conductive filaments in the 3D space. This work focuses on the promising yet less studied RRAM structures based on silicon-rich silica (SiO x ) RRAMs. We explain the intrinsic nature of resistance switching of the SiO x layer, analyze the effect of self-heating on device performance, highlight the role of the initial vacancy distributions acting as precursors for switching, and also stress the importance of using 3D physics-based models to capture accurately the switching processes. The simulation work is backed by experimental studies. The simulator is useful for improving our understanding of the little-known physics of SiO x resistive memory devices, as well as other oxide-based RRAM systems (e.g. transition metal oxide RRAMs), offering design and optimization capabilities with regard to the reliability and variability of memory cells.

  17. The balance of kinetic and total energy simulated by the OSU two-level atmospheric general circulation model for January and July

    Science.gov (United States)

    Wang, J.-T.; Gates, W. L.; Kim, J.-W.

    1984-01-01

    A three-year simulation which prescribes seasonally varying solar radiation and sea surface temperature is the basis of the present study of the horizontal structure of the balances of kinetic and total energy simulated by Oregon State University's two-level atmospheric general circulation model. Mechanisms responsible for the local energy changes are identified, and the energy balance requirement's fulfilment is examined. In January, the vertical integral of the total energy shows large amounts of external heating over the North Pacific and Atlantic, together with cooling over most of the land area of the Northern Hemisphere. In July, an overall seasonal reversal is found. Both seasons are also characterized by strong energy flux divergence in the tropics, in association with the poleward transport of heat and momentum.

  18. Kiche: A simulation tool for kinetics of iodine chemistry in the containment of light water reactors under severe accident conditions (Contract research)

    International Nuclear Information System (INIS)

    Moriyama, Kiyofumi; Maruyama, Yu; Nakamura, Hideo

    2011-03-01

    An iodine chemistry simulation tool, Kiche, was developed for analyses of chemical kinetics relevant to iodine volatilization in the containment vessel of light water reactors (LWRs) during a severe accident. It consists of a Fortran code to solve chemical kinetics models, reaction databases written in plain text format, and peripheral tools to convert the reaction databases into Fortran codes to solve corresponding ordinary differential equation sets. Potential advantages of Kiche are the text format reaction database separated from the code that provides flexibility of the chemistry model, and, being a Fortran code which is relatively easily coupled with other Fortran codes such as severe accident analysis codes. This document describes the model, solution method, code structure, and examples of application of Kiche for simulation of experiments. The calculation results by the present model agreed well with the experimental data and it indicates the model properly includes the most important processes in the volatilization of iodine from irradiated iodide solutions with or without organic impurities. The appendixes give practical information for the usage of Kiche. (author)

  19. Large eddy simulation study of turbulent kinetic energy and scalar variance budgets and turbulent/non-turbulent interface in planar jets

    Science.gov (United States)

    Watanabe, Tomoaki; Sakai, Yasuhiko; Nagata, Koji; Ito, Yasumasa

    2016-04-01

    Spatially developing planar jets with passive scalar transports are simulated for various Reynolds (Re = 2200, 7000, and 22 000) and Schmidt numbers (Sc = 1, 4, 16, 64, and 128) by the implicit large eddy simulation (ILES) using low-pass filtering as an implicit subgrid-scale model. The budgets of resolved turbulent kinetic energy k and scalar variance are explicitly evaluated from the ILES data except for the dissipation terms, which are obtained from the balance in the transport equations. The budgets of k and in the ILES agree well with the DNS and experiments for both high and low Re cases. The streamwise decay of the mean turbulent kinetic energy dissipation rate obeys the power low obtained by the scaling argument. The mechanical-to-scalar timescale ratio C ϕ is evaluated in the self-similar region. For the high Re case, C ϕ is close to the isotropic value (C ϕ = 2) near the jet centerline. However, when Re is not large, C ϕ is smaller than 2 and depends on the Schmidt number. The T/NT interface is also investigated by using the scalar isosurface. The velocity and scalar fields near the interface depend on the interface orientation for all Re. The velocity toward the interface is observed near the interface facing in the streamwise, cross-streamwise, and spanwise directions in the planar jet in the resolved velocity field.

  20. Anelastic Models of Fully-Convective Stars: Differential Rotation, Meridional Circulation and Residual Entropy

    Science.gov (United States)

    Sainsbury-Martinez, Felix; Browning, Matthew; Miesch, Mark; Featherstone, Nicholas A.

    2018-01-01

    Low-Mass stars are typically fully convective, and as such their dynamics may differ significantly from sun-like stars. Here we present a series of 3D anelastic HD and MHD simulations of fully convective stars, designed to investigate how the meridional circulation, the differential rotation, and residual entropy are affected by both varying stellar parameters, such as the luminosity or the rotation rate, and by the presence of a magnetic field. We also investigate, more specifically, a theoretical model in which isorotation contours and residual entropy (σ‧ = σ ‑ σ(r)) are intrinsically linked via the thermal wind equation (as proposed in the Solar context by Balbus in 2009). We have selected our simulation parameters in such as way as to span the transition between Solar-like differential rotation (fast equator + slow poles) and ‘anti-Solar’ differential rotation (slow equator + fast poles), as characterised by the convective Rossby number and △Ω. We illustrate the transition from single-celled to multi-celled MC profiles, and from positive to negative latitudinal entropy gradients. We show that an extrapolation involving both TWB and the σ‧/Ω link provides a reasonable estimate for the interior profile of our fully convective stars. Finally, we also present a selection of MHD simulations which exhibit an almost unsuppressed differential rotation profile, with energy balances remaining dominated by kinetic components.

  1. A use of the microdosimetric Kinetic Model (MKM) for the interpretation of cell irradiation in the framework of the hadron-therapy: Application of Monte-Carlo simulations

    International Nuclear Information System (INIS)

    Dabli, Djamel

    2010-01-01

    Hadron-therapy is a cancer treatment method based on the use of heavy charged particles. The physical characteristics of these particles allow more precise targeting of tumours and offer higher biological efficiency than photons and electrons. This thesis addresses the problem of modelling the biological effects induced by such particles. One part of this work is devoted to the analysis of the Monte-Carlo simulation tool-kit 'Geant4' used to simulate the physical stage of the particle interactions with the biological medium. We evaluated the ability of 'Geant4' to simulate the microscopic distribution of energy deposition produced by charged particles and we compared these results with those of another simulation code dedicated to radiobiological applications. The other part of the work is dedicated to the study of two radiobiological models that are the LEM (Local Effect Model) based on an amorphous track structure approach and the MKM (Microdosimetric Kinetic Model) based on microdosimetric approach. A theoretical analysis of both models and a comparison of their concepts are presented. Then we focused on a detailed analysis of the microdosimetric model 'MKM'. Finally, we applied the MKM to reproduce the experimental results obtained at GANIL by irradiation of two tumour cell lines (cell line SCC61 and SQ20B) of different radiosensitivity with carbon and argon ions. (author)

  2. Fully transparent LHC

    CERN Multimedia

    2008-01-01

    Thanks to the first real signals received from the LHC while in operation before the incident, the experiments are now set to make the best use of the data they have collected. Report from the LHCC open session.The September open session of the LHCC (LHC Experiments Committee) came just a few days after the incident that occurred at the LHC. The packed auditorium was a testament to the huge interest raised by Lyn Evans’ talk about the status of the machine and the plans for the future. After being told that the actual consequences of the incident will be clear only once Sector 3-4 has been warmed up, the audience focussed on the reports from the experiments. For the first time, the reports showed performance results of the various detectors with particles coming from the machine and not just from cosmic rays or tests and simulations. "The first days of LHC beam exceeded all expectations and the experiments made extensive and rapid use of the data they collected", says ...

  3. CMOS current controlled fully balanced current conveyor

    International Nuclear Information System (INIS)

    Wang Chunhua; Zhang Qiujing; Liu Haiguang

    2009-01-01

    This paper presents a current controlled fully balanced second-generation current conveyor circuit (CF-BCCII). The proposed circuit has the traits of fully balanced architecture, and its X-Y terminals are current controllable. Based on the CFBCCII, two biquadratic universal filters are also proposed as its applications. The CFBCCII circuits and the two filters were fabricated with chartered 0.35-μm CMOS technology; with ±1.65 V power supply voltage, the total power consumption of the CFBCCII circuit is 3.6 mW. Comparisons between measured and HSpice simulation results are also given.

  4. Aqueous corrosion mechanisms of the nuclear glass R7T7. Experimental approach. Kinetics and thermodynamic simulation

    International Nuclear Information System (INIS)

    Advocat, T.

    1991-01-01

    An inactive borosilicate glass made of about 30 oxides is studied. The composition was developed by the CEA for encapsulation of calcinated fission product solutions from reprocessing. Hydration energy of glass is first calculated for 8 glasses and results are compared to experimental data. Dissolution of R7T7 glass is examined at 90 0 C in a large range of pH and S/V ratios (glass surface/solution volume). In dilute media (S/V = 0.1 cm -1 ) dissolution is selective at acid pH and stoichiometric at basic pH. In alkaline media dissolution rate increases with pH. Corrosion products, generally amorphous or badly crystallized are observed on glass surface. For high S/V ratios (4, 20, 80 and 200 cm -1 ) the very low dissolution rate is explained by saturation. Orthosilic acid controls corrosion kinetics. A kinetic equation is proposed taking into account pH, S/V ratio and dissolved silica concentration. Geochemical consequences of R7T7 dissolution are modelled at 100 0 C and 90 0 C. Affinity of dissolution reaction depends upon many factors (pH, silica concentration, nature and crystallinity of secondary phases. Reaction affinity is not constant for the long-term [fr

  5. Multi-GPU unsteady 2D flow simulation coupled with a state-to-state chemical kinetics

    Science.gov (United States)

    Tuttafesta, Michele; Pascazio, Giuseppe; Colonna, Gianpiero

    2016-10-01

    In this work we are presenting a GPU version of a CFD code for high enthalpy reacting flow, using the state-to-state approach. In supersonic and hypersonic flows, thermal and chemical non-equilibrium is one of the fundamental aspects that must be taken into account for the accurate characterization of the plasma and state-to-state kinetics is the most accurate approach used for this kind of problems. This model consists in writing a continuity equation for the population of each vibrational level of the molecules in the mixture, determining at the same time the species densities and the distribution of the population in internal levels. An explicit scheme is employed here to integrate the governing equations, so as to exploit the GPU structure and obtain an efficient algorithm. The best performances are obtained for reacting flows in state-to-state approach, reaching speedups of the order of 100, thanks to the use of an operator splitting scheme for the kinetics equations.

  6. Equilibrium and kinetic study on chromium (VI removal from simulated waste water using gooseberry seeds as a novel biosorbent

    Directory of Open Access Journals (Sweden)

    J. Aravind

    2015-07-01

    Full Text Available Gooseberry seed (Phyllanthus acidus was used as an adsorbent to determine its feasibility for the removal of Cr(VI. Various parameters such as pH, temperature, contact time, initial metal concentration and adsorbent dosage were investigated to determine the biosorption performance. Equilibrium was attained within 60 minutes and maximum removal of 96% was achieved under the optimum conditions at pH 2. The adsorption phenomenon demonstrated here was monolayer represented by Langmuir isotherm with R2 value of 0.992 and the Langmuir constants k and q0 was found to be 0.0061 (L/mg and 19.23 (mg/g. The adsorption system obeyed Pseudo second order kinetics with R2 value of 0.999. The results of the present study indicated that gooseberry seed powder can be employed as adsorbent for the effective removal of hexavalent chromium economically.

  7. MAKSIMA-CHEMIST: a program for Mass Action Kinetics Simulation by Automatic Chemical Equation Manipulation and Integration using Stiff Techniques

    International Nuclear Information System (INIS)

    Carver, M.B.; Hanley, D.V.; Chaplin, K.R.

    1979-02-01

    MAKSIMA-CHEMIST was written to compute the kinetics of simultaneous chemical reactions. The ordinary differential equations, which are automatically derived from the stated chemical equations, are difficult to integrate, as they are coupled in a highly nonlinear manner and frequently involve a large range in the magnitude of the reaction rates. They form a classic 'stiff' differential equaton set which can be integrated efficiently only by recently developed advanced techniques. The new program also contains provision for higher order chemical reactions, and has a dynamic storage and decision feature. This permits it to accept any number of chemical reactions and species, and choose an integraton scheme which will perform most efficiently within the available memory. Sparse matrix techniques are used when the size and structure of the equation set is suitable. Finally, a number of post-analysis options are available, including printer and Calcomp plots of transient response of selected species, and graphical representation of the reaction matrix. (auth)

  8. Numerical simulation of kinetic demixing and decomposition in a LaCoO3-δ oxygen membrane under an oxygen potential gradient

    DEFF Research Database (Denmark)

    Ta, Na; Chen, Ming; Zhang, Lijun

    2018-01-01

    A composition- and temperature-dependent mobility database of all ionic species in the LaCoO3-δ phase was developed and combined with a La-Co-O thermodynamic database to simulate kinetic demixing and partial decomposition in LaCoO3-δ oxygen membranes operated under a 0.0001/0.21 bar oxygen partial...... pressure difference at 1073 K for 1 year. Formation of La2O3, Co3O4 and CoO phases across the membrane is predicted. The kinetic demixing process can be divided into two stages, namely, establishment of the oxygen potential gradient (fast) and demixing of the cations (slow); the former is controlled...... by the mobility of oxygen ions, and the latter is determined by the higher mobility of Co ions as compared to the La ion in the ABO3-type perovskite. A drift motion of both oxide surfaces towards the high PO2 side occurs with the movement of cations....

  9. Predicting the Kinetic Properties Associated with Redox Imbalance after Oxidative Crisis in G6PD-Deficient Erythrocytes: A Simulation Study

    Directory of Open Access Journals (Sweden)

    Hanae Shimo

    2011-01-01

    Full Text Available It is well known that G6PD-deficient individuals are highly susceptible to oxidative stress. However, the differences in the degree of metabolic alterations among patients during an oxidative crisis have not been extensively studied. In this study, we applied mathematical modeling to assess the metabolic changes in erythrocytes of various G6PD-deficient patients during hydrogen peroxide- (H2O2- induced perturbation and predict the kinetic properties that elicit redox imbalance after exposure to an oxidative agent. Simulation results showed a discrepancy in the ability to restore regular metabolite levels and redox homeostasis among patients. Two trends were observed in the response of redox status (GSH/GSSG to oxidative stress, a mild decrease associated with slow recovery and a drastic decline associated with rapid recovery. The former was concluded to apply to patients with severe clinical symptoms. Low max and high mG6P of G6PD were shown to be kinetic properties that enhance consequent redox imbalance.

  10. Crystallization Kinetics within a Generic Modelling Framework

    DEFF Research Database (Denmark)

    Meisler, Kresten Troelstrup; von Solms, Nicolas; Gernaey, Krist

    2013-01-01

    An existing generic modelling framework has been expanded with tools for kinetic model analysis. The analysis of kinetics is carried out within the framework where kinetic constitutive models are collected, analysed and utilized for the simulation of crystallization operations. A modelling...... procedure is proposed to gain the information of crystallization operation kinetic model analysis and utilize this for faster evaluation of crystallization operations....

  11. An in-depth description of bipolar resistive switching in Cu/HfOx/Pt devices, a 3D kinetic Monte Carlo simulation approach

    Science.gov (United States)

    Aldana, S.; Roldán, J. B.; García-Fernández, P.; Suñe, J.; Romero-Zaliz, R.; Jiménez-Molinos, F.; Long, S.; Gómez-Campos, F.; Liu, M.

    2018-04-01

    A simulation tool based on a 3D kinetic Monte Carlo algorithm has been employed to analyse bipolar conductive bridge RAMs fabricated with Cu/HfOx/Pt stacks. Resistive switching mechanisms are described accounting for the electric field and temperature distributions within the dielectric. The formation and destruction of conductive filaments (CFs) are analysed taking into consideration redox reactions and the joint action of metal ion thermal diffusion and electric field induced drift. Filamentary conduction is considered when different percolation paths are formed in addition to other conventional transport mechanisms in dielectrics. The simulator was tuned by using the experimental data for Cu/HfOx/Pt bipolar devices that were fabricated. Our simulation tool allows for the study of different experimental results, in particular, the current variations due to the electric field changes between the filament tip and the electrode in the High Resistance State. In addition, the density of metallic atoms within the CF can also be characterized along with the corresponding CF resistance description.

  12. Kinetic simulation of neutral/ionized gas and electrically charged dust in the coma of comet 67P/Churyumov-Gerasimenko

    International Nuclear Information System (INIS)

    Tenishev, Valeriy; Rubin, Martin; Combi, Michael R.

    2011-01-01

    The cometary coma is a unique phenomenon in the solar system being a planetary atmosphere influenced by little or no gravity. As a comet approaches the sun, the water vapor with some fraction of other gases sublimate, generating a cloud of gas, ice and other refractory materials (rocky and organic dust) ejected from the surface of the nucleus. Sublimating gas molecules undergo frequent collisions and photochemical processes in the near-nucleus region. Owing to its negligible gravity, comets produce a large and highly variable extensive dusty coma with a size much larger than the characteristic size of the cometary nucleus.The Rosetta spacecraft is en route to comet 67P/Churyumov-Gerasimenko for a rendezvous, landing, and extensive orbital phase beginning in 2014. Both, interpretation of measurements and safety consideration of the spacecraft require modeling of the comet's dusty gas environment.In this work we present results of a numerical study of multispecies gaseous and electrically charged dust environment of comet Chyuryumov-Gerasimenko. Both, gas and dust phases of the coma are simulated kinetically. Photolytic reactions are taken into account. Parameters of the ambient plasma as well as the distribution of electric/magnetic fields are obtained from an MHD simulation of the coma connected to the solar wind. Trajectories of ions and electrically charged dust grains are simulated by accounting for the Lorentz force and the nucleus gravity.

  13. Comparison of adsorption equilibrium and kinetic models for a case study of pharmaceutical active ingredient adsorption from fermentation broths: parameter determination, simulation, sensitivity analysis and optimization

    Directory of Open Access Journals (Sweden)

    B. Likozar

    2012-09-01

    Full Text Available Mathematical models for a batch process were developed to predict concentration distributions for an active ingredient (vancomycin adsorption on a representative hydrophobic-molecule adsorbent, using differently diluted crude fermentation broth with cells as the feedstock. The kinetic parameters were estimated using the maximization of the coefficient of determination by a heuristic algorithm. The parameters were estimated for each fermentation broth concentration using four concentration distributions at initial vancomycin concentrations of 4.96, 1.17, 2.78, and 5.54 g l−¹. In sequence, the models and their parameters were validated for fermentation broth concentrations of 0, 20, 50, and 100% (v/v by calculating the coefficient of determination for each concentration distribution at the corresponding initial concentration. The applicability of the validated models for process optimization was investigated by using the models as process simulators to optimize the two process efficiencies.

  14. Computer simulation of monolayer growth kinetics of Fe2B phase during the paste-boriding process: Influence of the paste thickness

    International Nuclear Information System (INIS)

    Keddam, M.

    2006-01-01

    This paper deals with the effect of boron paste thickness on the study of the monolayer growth kinetics of Fe 2 B phase forming on AISI 1045 steel by the paste-boriding process. A mathematical diffusion model based on the Fick's phenomenological equations was applied in order to estimate the growth rate constant at (Fe 2 B/γ-Fe) interface, the layer thickness of iron boride as well as the associated mass gain depending on the boriding parameters such as time, temperature and surface boron concentration related to the boron paste thickness. The simulation results are found to be in a fairly good agreement with the experimental data derived from the literature

  15. Multipartite fully nonlocal quantum states

    International Nuclear Information System (INIS)

    Almeida, Mafalda L.; Cavalcanti, Daniel; Scarani, Valerio; Acin, Antonio

    2010-01-01

    We present a general method for characterizing the quantum correlations obtained after local measurements on multipartite systems. Sufficient conditions for a quantum system to be fully nonlocal according to a given partition, as well as being (genuinely) multipartite fully nonlocal, are derived. These conditions allow us to identify all completely connected graph states as multipartite fully nonlocal quantum states. Moreover, we show that this feature can also be observed in mixed states: the tensor product of five copies of the Smolin state, a biseparable and bound entangled state, is multipartite fully nonlocal.

  16. Subsolar magnetopause observation and kinetic simulation of a tripolar guide magnetic field perturbation consistent with a magnetic island

    Science.gov (United States)

    Eriksson, S.; Cassak, P. A.; Retinò, A.; Mozer, F. S.

    2016-04-01

    The Polar satellite recorded two reconnection exhausts within 6 min on 1 April 2001 across a subsolar magnetopause that displayed a symmetric plasma density, but different out-of-plane magnetic field signatures for similar solar wind conditions. The first magnetopause crossing displayed a bipolar guide field variation in a weak external guide field consistent with a symmetric Hall field from a single X line. The subsequent crossing represents the first observation of a tripolar guide field perturbation at Earth's magnetopause in a strong guide field. This perturbation consists of a significant guide field enhancement between two narrow guide field depressions. A particle-in-cell simulation for the prevailing conditions across this second event resulted in a magnetic island between two simulated X lines across which a tripolar guide field developed consistent with the observation. The simulated island supports a scenario whereby Polar encountered the asymmetric quadrupole Hall magnetic fields between two X lines for symmetric conditions across the magnetopause.

  17. Kinetic Typography

    DEFF Research Database (Denmark)

    van Leeuwen, Theo; Djonov, Emilia

    2014-01-01

    After discussing broad cultural drivers behind the development of kinetic typography, the chapter outlines an approach to analysing kinetic typography which is based on Halliday's theory of transitivity, as applied by Kress and Van Leeuwen to visual images.......After discussing broad cultural drivers behind the development of kinetic typography, the chapter outlines an approach to analysing kinetic typography which is based on Halliday's theory of transitivity, as applied by Kress and Van Leeuwen to visual images....

  18. Simulation of rumen fermentation kinetics of by-products from the biodiesel industry with in vitro gas production technique

    Directory of Open Access Journals (Sweden)

    Alex Lopes da Silva

    2015-12-01

    Full Text Available The objective of this study was to investigate the rumen fermentation kinetics of 18 by-products from the biodiesel industry exhibiting potential for use in the feeding of ruminants via the in vitro gas production technique. The following feeds were investigated: cottonseed, canudo de pito, crambe, sunflower, castor seed (detoxified with lime and soybean meals and cottonseed, peanut, babassu, crambe, palm kernel, sunflower, licuri nut, macaúba, forage radish and jatropha cakes. The evaluated parameters were total gas production (VfT, gas production from fibrous carbohydrates (VfFC, gas production from non-fibrous carbohydrates (VfNFC, the degradation rate of fibrous carbohydrates (kdFC, the degradation rate of non-fibrous carbohydrates (kdNFC and lag time (lag. The feeds were grouped into six different groups according to rumen fermentation kinetic parameters and adopting an R2 of 0.8. Forage radish cake and the meals of cottonseed, soybean, crambe and sunflower composed the first group, while the cakes of babassu and sunflower formed the second group. Canudo de pito and castor seed meals and the cakes of cottonseed, licuri and jatropha I and II formed the third group. The fourth group was composed by the cakes of crambe, palm kernel and peanut I. The fifth group was formed by peanut cake II, while macauba fruit cake formed the sixth group. The VfNFC and VfFC varied from 16.72 to 200.07 mL and from 53.09 to 242.12 mL, respectively. The mean kdFC and kdNFC values varied from 0.002 to 0.039% h-1and from 0.022 to 0.430% h-1, respectively. The mean lag and VfT varied from 0.0001 to 5.2029 hours and 136.94 to 301.44 mL, respectively. A number of the products exhibited the potential to replace soybean meal, especially the forage radish cake and cottonseed, crambe and sunflower meals.

  19. PTP1B inhibitors from Selaginella tamariscina (Beauv.) Spring and their kinetic properties and molecular docking simulation.

    Science.gov (United States)

    Le, Duc Dat; Nguyen, Duc Hung; Zhao, Bing Tian; Seong, Su Hui; Choi, Jae Sue; Kim, Seok Kyu; Kim, Jeong Ah; Min, Byung Sun; Woo, Mi Hee

    2017-06-01

    Diabetes is one of the most popular worldwide diseases, regulated by the defects in insulin secretion, insulin action, or both. The overexpression of protein tyrosine phosphatase 1B (PTP1B) was found to down-regulate the insulin-receptor activation. PTP1B has been known as a strategy for the treatment of diabetes via the regulation of insulin signal transduction pathway. Herein, we investigated the PTP1B inhibitors isolated from natural sources. The chemical investigation of Selaginella tamariscina (Beauv.) Spring revealed seven unsaturated alkynyl phenols 1-7, four new selaginellins T-W 1-4 together with three known compounds 5-7 isolated from the aerial parts. The structures of the isolates were determined by spectroscopic techniques (1D/2D-NMR, MS, and CD). The inhibitory effects of these isolates on the PTP1B enzyme activity were investigated. Among them, compounds 2-7 significantly exhibited the inhibitory effects with the IC 50 values ranging from 4.8 to 15.9μM. Compound 1 moderately displayed the inhibitory activity with an IC 50 of 57.9μM. Furthermore, active compounds were discovered from their kinetic and molecular docking analysis. The results revealed that compounds 2 and 4-7 were mixed-competitive inhibitors, whereas compound 3 was a non-competitive inhibitor. This data confirm that these compounds exhibited potential inhibitory effect on the PTP1B enzyme activity. Copyright © 2017 Elsevier Inc. All rights reserved.

  20. DOE Final Report: A Unified Understanding of Residual Stress in Thin Films: Kinetic Models, Experiments and Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Chason, Eric [Brown Univ., Providence, RI (United States)

    2018-02-01

    Thin films are critical for a wide range of advanced technologies. However, the deposited films often have high levels of residual stress that can limit their performance or lead to failure. The stress is known to depend on many variables, including the processing conditions, type of material, deposition technique and the film’s microstructure. The goal of this DOE program was to develop a fundamental understanding of how the different processes that control thin film growth under different conditions can be related to the development of stress. In the program, systematic experiments were performed or analyzed that related the stress to the processing conditions that were used. Measurements of stress were obtained for films that were grown at different rates, different solutions (for electrodeposition), different particle energies (for sputter deposition) and different microstructures. Based on this data, models were developed to explain the observed dependence on the different parameters. The models were based on considering the balance among different stress-inducing mechanism occurring as the film grows (for both non-energetic and energetic deposition). Comparison of the model predictions with the experiments enabled the kinetic parameters to be determined for different materials. The resulting model equations provide a comprehensive picture of how stress changes with the processing conditions that can be used to optimize the growth of thin films.