Science.gov

Sample records for 2d kinetic simulations

  1. Linking 3D and 2D binding kinetics of membrane proteins by multiscale simulations

    PubMed Central

    Xie, Zhong-Ru; Chen, Jiawen; Wu, Yinghao

    2014-01-01

    Membrane proteins are among the most functionally important proteins in cells. Unlike soluble proteins, they only possess two translational degrees of freedom on cell surfaces, and experience significant constraints on their rotations. As a result, it is currently challenging to characterize the in situ binding of membrane proteins. Using the membrane receptors CD2 and CD58 as a testing system, we developed a multiscale simulation framework to study the differences of protein binding kinetics between 3D and 2D environments. The association and dissociation processes were implemented by a coarse-grained Monte-Carlo algorithm, while the dynamic properties of proteins diffusing on lipid bilayer were captured from all-atom molecular dynamic simulations. Our simulations show that molecular diffusion, linker flexibility and membrane fluctuations are important factors in adjusting binding kinetics. Moreover, by calibrating simulation parameters to the measurements of 3D binding, we derived the 2D binding constant which is quantitatively consistent with the experimental data, indicating that the method is able to capture the difference between 3D and 2D binding environments. Finally, we found that the 2D dissociation between CD2 and CD58 is about 100-fold slower than the 3D dissociation. In summary, our simulation framework offered a generic approach to study binding mechanisms of membrane proteins. PMID:25271078

  2. Resistive MHD and kinetic simulations of 2D magnetotail equilibria leading to reconnection onset

    NASA Astrophysics Data System (ADS)

    Merkin, V. G.; Sitnov, M. I.; Lyon, J.; Cassak, P.

    2013-12-01

    Recent progress in theory and fully kinetic particle-in-cell simulations of 2D magnetotail-like configurations has revealed an important class of equilibria, which can be unstable to ion tearing instability and eventually result in explosive dissipation of energy, fast plasma sheet flows, dipolarizations and changes in initial magnetic topology (reconnection). Such configurations are characterized by an increase of magnetic flux at the tailward end of the equilibrium state. While the instability and subsequent reconfiguration of the initial state exhibit kinetic signatures, the question remains, which parts of the process can be reproduced using reduced plasma models, e.g., resistive and Hall MHD. In this presentation we explore the stability of the new class of magnetotail equilibria to the resistive tearing mode and investigate its properties as a function of equilibrium parameters, e.g., the current sheet thickness and the amount of flux accumulation at the tailward end of the equilibrium, as well as other system parameters, e.g., resistivity and Lundquist number. We discuss comparative aspects of the system behavior in kinetic and resistive MHD simulations, in particular, what, if any, parameters of the MHD system lead to similar growth rates of the instability. Since the theoretical onset condition of the kinetic tearing mode can be expressed fully in MHD terms, we also investigate the effects of including this criterion as an additional constraint on the tearing onset in our resistive MHD simulations. This work is a first step toward inclusion of a kinetically-motivated description of reconnection onset in global MHD simulations of the magnetosphere.

  3. Observed and simulated power spectra of kinetic and magnetic energy retrieved with 2D inversions

    NASA Astrophysics Data System (ADS)

    Danilovic, S.; Rempel, M.; van Noort, M.; Cameron, R.

    2016-10-01

    Context. Information on the origin of internetwork magnetic field is hidden at the smallest spatial scales. Aims: We try to retrieve the power spectra with certainty to the highest spatial frequencies allowed by current instrumentation. Methods: To accomplish this, we use a 2D inversion code that is able to recover information up to the instrumental diffraction limit. Results: The retrieved power spectra have shallow slopes that extend further down to much smaller scales than has been found before. They do not seem to show any power law. The observed slopes at subgranular scales agree with those obtained from recent local dynamo simulations. Small differences are found for the vertical component of kinetic energy that suggest that observations suffer from an instrumental effect that is not taken into account. Conclusions: Local dynamo simulations quantitatively reproduce the observed magnetic energy power spectra on the scales of granulation down to the resolution limit of Hinode/SP, within the error bars inflicted by the method used and the instrumental effects replicated.

  4. 2D gasdynamic simulation of the kinetics of an oxygen-iodine laser with electric-discharge generation of singlet oxygen

    SciTech Connect

    Chukalovsky, A. A.; Rakhimova, T. V.; Klopovsky, K. S.; Mankelevich, Yu. A.; Proshina, O. V.

    2011-03-15

    The kinetic processes occurring in an electric-discharge oxygen-iodine laser are analyzed with the help of a 2D (r, z) gasdynamic model taking into account transport of excited oxygen, singlet oxygen, and radicals from the electric discharge and their mixing with the iodine-containing gas. The main processes affecting the dynamics of the gas temperature and gain are revealed. The simulation results obtained using the 2D model agree well with the experimental data on the mixture gain. A subsonic oxygen-iodine laser in which singlet oxygen is generated by a 350 W transverse RF discharge excited in an oxygen flow at a pressure P = 10 Torr and the discharge tube wall is covered with mercury oxide is simulated. The simulated mixing system is optimized in terms of the flow rate and the degree of preliminary dissociation of the iodine flow. The optimal regime of continuous operation of a subsonic electric-discharge oxygen-iodine laser is found.

  5. Multi-GPU unsteady 2D flow simulation coupled with a state-to-state chemical kinetics

    NASA Astrophysics Data System (ADS)

    Tuttafesta, Michele; Pascazio, Giuseppe; Colonna, Gianpiero

    2016-10-01

    In this work we are presenting a GPU version of a CFD code for high enthalpy reacting flow, using the state-to-state approach. In supersonic and hypersonic flows, thermal and chemical non-equilibrium is one of the fundamental aspects that must be taken into account for the accurate characterization of the plasma and state-to-state kinetics is the most accurate approach used for this kind of problems. This model consists in writing a continuity equation for the population of each vibrational level of the molecules in the mixture, determining at the same time the species densities and the distribution of the population in internal levels. An explicit scheme is employed here to integrate the governing equations, so as to exploit the GPU structure and obtain an efficient algorithm. The best performances are obtained for reacting flows in state-to-state approach, reaching speedups of the order of 100, thanks to the use of an operator splitting scheme for the kinetics equations.

  6. Realistic and efficient 2D crack simulation

    NASA Astrophysics Data System (ADS)

    Yadegar, Jacob; Liu, Xiaoqing; Singh, Abhishek

    2010-04-01

    Although numerical algorithms for 2D crack simulation have been studied in Modeling and Simulation (M&S) and computer graphics for decades, realism and computational efficiency are still major challenges. In this paper, we introduce a high-fidelity, scalable, adaptive and efficient/runtime 2D crack/fracture simulation system by applying the mathematically elegant Peano-Cesaro triangular meshing/remeshing technique to model the generation of shards/fragments. The recursive fractal sweep associated with the Peano-Cesaro triangulation provides efficient local multi-resolution refinement to any level-of-detail. The generated binary decomposition tree also provides efficient neighbor retrieval mechanism used for mesh element splitting and merging with minimal memory requirements essential for realistic 2D fragment formation. Upon load impact/contact/penetration, a number of factors including impact angle, impact energy, and material properties are all taken into account to produce the criteria of crack initialization, propagation, and termination leading to realistic fractal-like rubble/fragments formation. The aforementioned parameters are used as variables of probabilistic models of cracks/shards formation, making the proposed solution highly adaptive by allowing machine learning mechanisms learn the optimal values for the variables/parameters based on prior benchmark data generated by off-line physics based simulation solutions that produce accurate fractures/shards though at highly non-real time paste. Crack/fracture simulation has been conducted on various load impacts with different initial locations at various impulse scales. The simulation results demonstrate that the proposed system has the capability to realistically and efficiently simulate 2D crack phenomena (such as window shattering and shards generation) with diverse potentials in military and civil M&S applications such as training and mission planning.

  7. Simulating MEMS Chevron Actuator for Strain Engineering 2D Materials

    NASA Astrophysics Data System (ADS)

    Vutukuru, Mounika; Christopher, Jason; Bishop, David; Swan, Anna

    2D materials pose an exciting paradigm shift in the world of electronics. These crystalline materials have demonstrated high electric and thermal conductivities and tensile strength, showing great potential as the new building blocks of basic electronic circuits. However, strain engineering 2D materials for novel devices remains a difficult experimental feat. We propose the integration of 2D materials with MEMS devices to investigate the strain dependence on material properties such as electrical and thermal conductivity, refractive index, mechanical elasticity, and band gap. MEMS Chevron actuators, provides the most accessible framework to study strain in 2D materials due to their high output force displacements for low input power. Here, we simulate Chevron actuators on COMSOL to optimize actuator design parameters and accurately capture the behavior of the devices while under the external force of a 2D material. Through stationary state analysis, we analyze the response of the device through IV characteristics, displacement and temperature curves. We conclude that the simulation precisely models the real-world device through experimental confirmation, proving that the integration of 2D materials with MEMS is a viable option for constructing novel strain engineered devices. The authors acknowledge support from NSF DMR1411008.

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

    NASA Astrophysics Data System (ADS)

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

    2008-11-01

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

  9. Simulation of 2D Fields of Raindrop Size Distributions

    NASA Astrophysics Data System (ADS)

    Berne, A.; Schleiss, M.; Uijlenhoet, R.

    2008-12-01

    The raindrop size distribution (DSD hereafter) is of primary importance for quantitative applications of weather radar measurements. The radar reflectivity~Z (directly measured by radar) is related to the power backscattered by the ensemble of hydrometeors within the radar sampling volume. However, the rain rate~R (the flux of water to the surface) is the variable of interest for many applications (hydrology, weather forecasting, air traffic for example). Usually, radar reflectivity is converted into rain rate using a power law such as Z=aRb. The coefficients a and b of the Z-R relationship depend on the DSD. The variability of the DSD in space and time has to be taken into account to improve radar rain rate estimates. Therefore, the ability to generate a large number of 2D fields of DSD which are statistically homogeneous provides a very useful simulation framework that nicely complements experimental approaches based on DSD data, in order to investigate radar beam propagation through rain as well as radar retrieval techniques. The proposed approach is based on geostatistics for structural analysis and stochastic simulation. First, the DSD is assumed to follow a gamma distribution. Hence a 2D field of DSDs can be adequately described as a 2D field of a multivariate random function consisting of the three DSD parameters. Such fields are simulated by combining a Gaussian anamorphosis and a multivariate Gaussian random field simulation algorithm. Using the (cross-)variogram models fitted on data guaranties that the spatial structure of the simulated fields is consistent with the observed one. To assess its validity, the proposed method is applied to data collected during intense Mediterranean rainfall. As only time series are available, Taylor's hypothesis is assumed to convert time series in 1D range profile. Moreover, DSD fields are assumed to be isotropic so that the 1D structure can be used to simulate 2D fields. A large number of 2D fields of DSD parameters are

  10. Kinetic parameter estimation in N. europaea biofilms using a 2-D reactive transport model.

    PubMed

    Lauchnor, Ellen G; Semprini, Lewis; Wood, Brian D

    2015-06-01

    Biofilms of the ammonia oxidizing bacterium Nitrosomonas europaea were cultivated to study microbial processes associated with ammonia oxidation in pure culture. We explored the hypothesis that the kinetic parameters of ammonia oxidation in N. europaea biofilms were in the range of those determined with batch suspended cells. Oxygen and pH microelectrodes were used to measure dissolved oxygen (DO) concentrations and pH above and inside biofilms and reactive transport modeling was performed to simulate the measured DO and pH profiles. A two dimensional (2-D) model was used to simulate advection parallel to the biofilm surface and diffusion through the overlying fluid while reaction and diffusion were simulated in the biofilm. Three experimental studies of microsensor measurements were performed with biofilms: i) NH3 concentrations near the Ksn value of 40 μM determined in suspended cell tests ii) Limited buffering capacity which resulted in a pH gradient within the biofilms and iii) NH3 concentrations well below the Ksn value. Very good fits to the DO concentration profiles both in the fluid above and in the biofilms were achieved using the 2-D model. The modeling study revealed that the half-saturation coefficient for NH3 in N. europaea biofilms was close to the value measured in suspended cells. However, the third study of biofilms with low availability of NH3 deviated from the model prediction. The model also predicted shifts in the DO profiles and the gradient in pH that resulted for the case of limited buffering capacity. The results illustrate the importance of incorporating both key transport and chemical processes in a biofilm reactive transport model.

  11. Spatially Resolved Synthetic Spectra from 2D Simulations of Stainless Steel Wire Array Implosions

    SciTech Connect

    Clark, R. W.; Giuliani, J. L.; Thornhill, J. W.; Chong, Y. K.; Dasgupta, A.; Davis, J.

    2009-01-21

    A 2D radiation MHD model has been developed to investigate stainless steel wire array implosion experiments on the Z and refurbished Z machines. This model incorporates within the Mach2 MHD code a self-consistent calculation of the non-LTE kinetics and ray trace based radiation transport. Such a method is necessary in order to account for opacity effects in conjunction with ionization kinetics of K-shell emitting plasmas. Here the model is used to investigate multi-dimensional effects of stainless steel wire implosions. In particular, we are developing techniques to produce non-LTE, axially and/or radially resolved synthetic spectra based upon snapshots of our 2D simulations. Comparisons between experimental spectra and these synthetic spectra will allow us to better determine the state of the experimental pinches.

  12. Numerical simulation of rock cutting using 2D AUTODYN

    NASA Astrophysics Data System (ADS)

    Woldemichael, D. E.; Rani, A. M. Abdul; Lemma, T. A.; Altaf, K.

    2015-12-01

    In a drilling process for oil and gas exploration, understanding of the interaction between the cutting tool and the rock is important for optimization of the drilling process using polycrystalline diamond compact (PDC) cutters. In this study the finite element method in ANSYS AUTODYN-2D is used to simulate the dynamics of cutter rock interaction, rock failure, and fragmentation. A two-dimensional single PDC cutter and rock model were used to simulate the orthogonal cutting process and to investigate the effect of different parameters such as depth of cut, and back rake angle on two types of rocks (sandstone and limestone). In the simulation, the cutting tool was dragged against stationary rock at predetermined linear velocity and the depth of cut (1,2, and 3 mm) and the back rake angles(-10°, 0°, and +10°) were varied. The simulation result shows that the +10° back rake angle results in higher rate of penetration (ROP). Increasing depth of cut leads to higher ROP at the cost of higher cutting force.

  13. T cell triggering: insights from 2D kinetics analysis of molecular interactions

    NASA Astrophysics Data System (ADS)

    Zarnitsyna, Veronika; Zhu, Cheng

    2012-08-01

    Interaction of the T cell receptor (TCR) with pathogen-derived peptide presented by the major histocompatibility complex (pMHC) molecule is central to adaptive immunity as it initiates intracellular signaling to trigger T cell response to infection. Kinetic parameters of this interaction have been under intensive investigation for more than two decades using soluble pMHCs and/or TCRs with at least one of them in the solution (three-dimensional (3D) methods). Recently, several techniques have been developed to enable kinetic analysis on live T cells with pMHCs presented by surrogate antigen presenting cells (APCs) or supported planar lipid bilayers (two-dimensional (2D) methods). Comparison of 2D versus 3D parameters reveals drastic differences with broader ranges of 2D affinities and on-rates and orders of magnitude faster 2D off-rates for functionally distinct pMHCs. Here we review new 2D data and discuss how it may impact previously developed models of T cell discrimination between pMHCs of different potencies.

  14. Ion acoustic wave collapse via two-ion wave decay: 2D Vlasov simulation and theory

    NASA Astrophysics Data System (ADS)

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

    2015-11-01

    The decay of ion acoustic waves (IAWs) via two-ion wave decay may transfer energy from the electric field of the IAWs to the particles, resulting in a significant heating of resonant particles. This process has previously been shown in numerical simulations to decrease the plasma reflectivity due to stimulated Brillouin scattering. Two-ion wave decay is a fundamental property of ion acoustic waves that occurs over most if not all of the parameter space of relevance to inertial confinement fusion experiments, and can lead to a sudden collapse of IAWs. The treatment of all species kinetically, and in particular the electrons, is required to describe the decay process correctly. We present fully kinetic 2D+2V Vlasov simulations of IAWs undergoing decay to a highly nonlinear turbulent state using the code LOKI. The scaling of the decay rate with characteristic plasma parameters and wave amplitude is shown. A new theory describing two-ion wave decay in 2D, that incorporates key kinetic properties of the electrons, is presented and used to explain quantitatively for the first time the observed decay of IAWs. Work performed under auspices of U.S. DoE by LLNL, Contract DE-AC52-07NA2734. Funded by LDRD 15-ERD-038 and supported by LLNL Grand Challenge allocation.

  15. Quantum Simulation with 2D Arrays of Trapped Ions

    NASA Astrophysics Data System (ADS)

    Richerme, Philip

    2016-05-01

    The computational difficulty of solving fully quantum many-body spin problems is a significant obstacle to understanding the behavior of strongly correlated quantum matter. This work proposes the design and construction of a 2D quantum spin simulator to investigate the physics of frustrated materials, highly entangled states, mechanisms potentially underpinning high-temperature superconductivity, and other topics inaccessible to current 1D systems. The effective quantum spins will be encoded within the well-isolated electronic levels of trapped ions, confined in a two-dimensional planar geometry, and made to interact using phonon-mediated optical dipole forces. The system will be scalable to 100+ quantum particles, far beyond the realm of classical intractability, while maintaining individual-ion control, long quantum coherence times, and site-resolved projective spin measurements. Once constructed, the two-dimensional quantum simulator will implement a broad range of spin models on a variety of reconfigurable lattices and characterize their behavior through measurements of spin-spin correlations and entanglement. This versatile tool will serve as an important experimental resource for exploring difficult quantum many-body problems in a regime where classical methods fail.

  16. Computer Simulation in Chemical Kinetics

    ERIC Educational Resources Information Center

    Anderson, Jay Martin

    1976-01-01

    Discusses the use of the System Dynamics technique in simulating a chemical reaction for kinetic analysis. Also discusses the use of simulation modelling in biology, ecology, and the social sciences, where experimentation may be impractical or impossible. (MLH)

  17. A 2D simulation model for urban flood management

    NASA Astrophysics Data System (ADS)

    Price, Roland; van der Wielen, Jonathan; Velickov, Slavco; Galvao, Diogo

    2014-05-01

    The European Floods Directive, which came into force on 26 November 2007, requires member states to assess all their water courses and coast lines for risk of flooding, to map flood extents and assets and humans at risk, and to take adequate and coordinated measures to reduce the flood risk in consultation with the public. Flood Risk Management Plans are to be in place by 2015. There are a number of reasons for the promotion of this Directive, not least because there has been much urban and other infrastructural development in flood plains, which puts many at risk of flooding along with vital societal assets. In addition there is growing awareness that the changing climate appears to be inducing more frequent extremes of rainfall with a consequent increases in the frequency of flooding. Thirdly, the growing urban populations in Europe, and especially in the developing countries, means that more people are being put at risk from a greater frequency of urban flooding in particular. There are urgent needs therefore to assess flood risk accurately and consistently, to reduce this risk where it is important to do so or where the benefit is greater than the damage cost, to improve flood forecasting and warning, to provide where necessary (and possible) flood insurance cover, and to involve all stakeholders in decision making affecting flood protection and flood risk management plans. Key data for assessing risk are water levels achieved or forecasted during a flood. Such levels should of course be monitored, but they also need to be predicted, whether for design or simulation. A 2D simulation model (PriceXD) solving the shallow water wave equations is presented specifically for determining flood risk, assessing flood defense schemes and generating flood forecasts and warnings. The simulation model is required to have a number of important properties: -Solve the full shallow water wave equations using a range of possible solutions; -Automatically adjust the time step and

  18. 2D and 3D Numerical Simulations of Flux Cancellation

    NASA Technical Reports Server (NTRS)

    Karpen, Judith T.; DeVore, C.; Antiochos, S. K.; Linton, M. G.

    2009-01-01

    Cancellation of magnetic flux in the solar photosphere and chromosphere has been linked observationally and theoretically to a broad range of solar activity, from filament channel formation to CME initiation. Because this phenomenon is typically measured at only a single layer in the atmosphere, in the radial (line of sight) component of the magnetic field, the actual processes behind this observational signature are ambiguous. It is clear that reconnection is involved in some way, but the location of the reconnection sites and associated connectivity changes remain uncertain in most cases. We are using numerical modeling to demystify flux cancellation, beginning with the simplest possible configuration: a subphotospheric Lundquist flux tube surrounded by a potential field, immersed in a gravitationally stratified atmosphere, spanning many orders of magnitude in plasma beta. In this system, cancellation is driven slowly by a 2-cell circulation pattern imposed in the convection zone, such that the tops of the cells are located around the beta=1 level (i.e., the photosphere) and the flows converge and form a downdraft at the polarity inversion line; note however that no flow is imposed along the neutral line. We will present the results of 2D and 3D MHD-AMR simulations of flux cancellation, in which the flux at the photosphere begins in either an unsheared or sheared state. In all cases, a low-lying flux rope is formed by reconnection at the polarity inversion line within a few thousand seconds. The flux rope remains stable and does not rise, however, in contrast to models which do not include the presence of significant mass loading.

  19. Application of 2-D simulations to hollow z-pinch implosions

    SciTech Connect

    Peterson, D.L.; Bowers, R.L.; Brownell, J.H.

    1997-12-01

    The application of simulations of z-pinch implosions should have at least two goals: first, to properly model the most important physical processes occurring in the pinch allowing for a better understanding of the experiments and second, provide a design capability for future experiments. Beginning with experiments fielded at Los Alamos on the Pegasus 1 and Pegasus 2 capacitor banks, the authors have developed a methodology for simulating hollow z-pinches in two dimensions which has reproduced important features of the measured experimental current drive, spectrum, radiation pulse shape, peak power and total radiated energy. This methodology employs essentially one free parameter, the initial level of the random density perturbations imposed at the beginning of the 2-D simulation, but in general no adjustments to other parameters are required. Currently the authors are applying this capability to the analysis of recent Saturn and PBFA-Z experiments. The code results provide insight into the nature of the pinch plasma prior to arrival on-axis, during thermalization and development after peak pinch time. Among other things, the simulation results provide an explanation for the production of larger amounts of radiated energy than would be expected from a simple slug-model kinetic energy analysis and the appearance of multiple peaks in the radiation power. The 2-D modeling has also been applied to the analysis of Saturn dynamic hohlraum experiments and is being used in the design of this and other Z-Pinch applications on PBFA-Z.

  20. A 2D simulation model for urban flood management

    NASA Astrophysics Data System (ADS)

    Price, Roland; van der Wielen, Jonathan; Velickov, Slavco; Galvao, Diogo

    2014-05-01

    The European Floods Directive, which came into force on 26 November 2007, requires member states to assess all their water courses and coast lines for risk of flooding, to map flood extents and assets and humans at risk, and to take adequate and coordinated measures to reduce the flood risk in consultation with the public. Flood Risk Management Plans are to be in place by 2015. There are a number of reasons for the promotion of this Directive, not least because there has been much urban and other infrastructural development in flood plains, which puts many at risk of flooding along with vital societal assets. In addition there is growing awareness that the changing climate appears to be inducing more frequent extremes of rainfall with a consequent increases in the frequency of flooding. Thirdly, the growing urban populations in Europe, and especially in the developing countries, means that more people are being put at risk from a greater frequency of urban flooding in particular. There are urgent needs therefore to assess flood risk accurately and consistently, to reduce this risk where it is important to do so or where the benefit is greater than the damage cost, to improve flood forecasting and warning, to provide where necessary (and possible) flood insurance cover, and to involve all stakeholders in decision making affecting flood protection and flood risk management plans. Key data for assessing risk are water levels achieved or forecasted during a flood. Such levels should of course be monitored, but they also need to be predicted, whether for design or simulation. A 2D simulation model (PriceXD) solving the shallow water wave equations is presented specifically for determining flood risk, assessing flood defense schemes and generating flood forecasts and warnings. The simulation model is required to have a number of important properties: -Solve the full shallow water wave equations using a range of possible solutions; -Automatically adjust the time step and

  1. Catalog of velocity distributions around a reconnection site in 2D PIC simulations

    NASA Astrophysics Data System (ADS)

    Lechner, Lukas; Bourdin, Philippe-A.; Nakamura, Takuma K. M.; Nakamura, Rumi; Narita, Yasuhito

    2016-04-01

    The velocity distribution of electrons and ions are known to be a marker for regions where magnetic reconnection develops. Past theoretical and computational works demonstrated that non-gyrotropic and anisotropic distributions depending on particle meandering motions and accelerations are seen around the reconnection point. The Magnetospheric Multiscale (MMS) mission is expected to resolve such kinetic scale reconnection regions. We present a catalog of velocity distribution functions that can give hints on the location within the current sheet relative to the reconnection point, which is sometimes unclear from pure spacecraft observations. We use 2D PIC simulations of anti-parallel magnetic reconnection to obtain velocity distributions at different locations, like in the center of the reconnection site, the ion and electron diffusion regions, or the reconnection inflow and outflow regions. With sufficiently large number of particles we resolve the distribution functions also in rather small regions. Such catalog may be compared with future MMS observations of the Earth's magnetotail.

  2. 2D simulation of transport and degradation in the River Rhine.

    PubMed

    Teichmann, L; Reuschenbach, P; Müller, B; Horn, H

    2002-01-01

    A simple 2D model has been developed for the simulation of mass transport and degradation of substances in the river Rhine. The model describes mass transport in the flow direction with a convective and a dispersive term. Transversal transport is described by segmenting the river and formulating a transversal exchange coefficient between the segments. Degradation can be formulated with any kinetics from first order to complex enzyme kinetics. The model was verified with monitoring data from the river Rhine. The hydrodynamic parameters such as dispersion coefficients and exchange coefficients were fitted to the conductivity, which was assumed to be non-degradable. The degradation term was fitted to ammonia values. The model was used to simulate measured concentrations of a readily (Aniline) and a poorly biodegradable substance (1,4-Dioxan) 10 m from the left river bank. It was the objective of this research program to develop a model which allows a realistic estimation of the locally and regionally predicted environmental concentration of chemical substances in the EU risk assessment scheme.

  3. Reactor2D: A tool for simulation of shock deformation

    NASA Astrophysics Data System (ADS)

    Kraus, Eugeny I.; Shabalin, Ivan I.

    2016-10-01

    The basic steps for creating a numerical tool to simulate the deformation and failure processes of complex technical objects (CTO) are presented. Calculations of shock loading of CTO both at low and high speeds, showing the efficiency of the numerical tools created are carried out.

  4. Stochastic Parallel PARticle Kinetic Simulator

    2008-07-01

    SPPARKS is a kinetic Monte Carlo simulator which implements kinetic and Metropolis Monte Carlo solvers in a general way so that they can be hooked to applications of various kinds. Specific applications are implemented in SPPARKS as physical models which generate events (e.g. a diffusive hop or chemical reaction) and execute them one-by-one. Applications can run in paralle so long as the simulation domain can be partitoned spatially so that multiple events can be invokedmore » simultaneously. SPPARKS is used to model various kinds of mesoscale materials science scenarios such as grain growth, surface deposition and growth, and reaction kinetics. It can also be used to develop new Monte Carlo models that hook to the existing solver and paralle infrastructure provided by the code.« less

  5. COYOTE: A computer program for 2-D reactive flow simulations

    SciTech Connect

    Cloutman, L.D.

    1990-04-01

    We describe the numerical algorithm used in the COYOTE two- dimensional, transient, Eulerian hydrodynamics program for reactive flows. The program has a variety of options that provide capabilities for a wide range of applications, and it is designed to be robust and relatively easy to use while maintaining adequate accuracy and efficiency to solve realistic problems. It is based on the ICE method, and it includes a general species and chemical reaction network for simulating reactive flows. It also includes swirl, turbulence transport models, and a nonuniform mesh capability. We describe several applications of the program. 33 refs., 4 figs.

  6. Simulation of subgrid orographic precipitation with an embedded 2-D cloud-resolving model

    NASA Astrophysics Data System (ADS)

    Jung, Joon-Hee; Arakawa, Akio

    2016-03-01

    By explicitly resolving cloud-scale processes with embedded two-dimensional (2-D) cloud-resolving models (CRMs), superparameterized global atmospheric models have successfully simulated various atmospheric events over a wide range of time scales. Up to now, however, such models have not included the effects of topography on the CRM grid scale. We have used both 3-D and 2-D CRMs to simulate the effects of topography with prescribed "large-scale" winds. The 3-D CRM is used as a benchmark. The results show that the mean precipitation can be simulated reasonably well by using a 2-D representation of topography as long as the statistics of the topography such as the mean and standard deviation are closely represented. It is also shown that the use of a set of two perpendicular 2-D grids can significantly reduce the error due to a 2-D representation of topography.

  7. Simulations of Quantum Spin Models on 2D Frustrated Lattices

    NASA Astrophysics Data System (ADS)

    Melko, Roger

    2006-03-01

    Algorithmic advances in quantum Monte Carlo techniques have opened up the possibility of studying models in the general class of the S=1/2 XXZ model (equivalent to hard-core bosons) on frustrated lattices. With an antiferromagnetic diagonal interaction (Jz), these models can be solved exactly with QMC, albeit with some effort required to retain ergodicity in the near-degenerate manifold of states that exists for large Jz. The application of the quantum (ferromagnetic off-diagonal) interaction to this classically degenerate manifold produces a variety of intriguing physics, including an order-by-disorder supersolid phase, novel insulating states, and possible exotic quantum critical phenomena. We discuss numerical results for the triangular and kagome lattices with nearest and next-nearest neighbor exchange interactions, and focus on the relevance of the simulations to related areas of physics, such as experiments of cold trapped atomic gasses and the recent theory of deconfined quantum criticality.

  8. 2-D simulation of a waveguide free electron laser having a helical undulator

    SciTech Connect

    Kim, S.K.; Lee, B.C.; Jeong, Y.U.

    1995-12-31

    We have developed a 2-D simulation code for the calculation of output power from an FEL oscillator having a helical undulator and a cylindrical waveguide. In the simulation, the current and the energy of the electron beam is 2 A and 400 keV, respectively. The parameters of the permanent-magnet helical undulator are : period = 32 mm, number of periods = 20, magnetic field = 1.3 kG. The gain per pass is 10 and the output power is calculated to be higher than 10 kW The results of the 2-D simulation are compared with those of 1-D simulation.

  9. Effect of excluded volume on 2D discrete stochastic chemical kinetics

    PubMed Central

    Lampoudi, Sotiria; Gillespie, Dan T.; Petzold, Linda R.

    2009-01-01

    The Stochastic Simulation Algorithm (SSA) is widely used in the discrete stochastic simulation of chemical kinetics. The propensity functions which play a central role in this algorithm have been derived under the point-molecule assumption, i.e., that the total volume of the molecules is negligible compared to the volume of the container. It has been shown analytically that for a one dimensional system and the A+A reaction, when the point molecule assumption is relaxed, the propensity function need only be adjusted by replacing the total volume of the system with the free volume of the system. In this paper we investigate via numerical simulations the impact of relaxing the point-molecule assumption in two dimensions. We find that the distribution of times to the first collision is close to exponential in most cases, so that the formalism of the propensity function is still applicable. In addition, we find that the area excluded by the molecules in two dimensions is usually higher than their close-packed area, requiring a larger correction to the propensity function than just the replacement of the total volume by the free volume. PMID:19360139

  10. 2D numerical simulation of the MEP energy-transport model with a finite difference scheme

    SciTech Connect

    Romano, V. . E-mail: romano@dmi.unict.it

    2007-02-10

    A finite difference scheme of Scharfetter-Gummel type is used to simulate a consistent energy-transport model for electron transport in semiconductors devices, free of any fitting parameters, formulated on the basis of the maximum entropy principle. Simulations of silicon n{sup +}-n-n{sup +} diodes, 2D-MESFET and 2D-MOSFET and comparisons with the results obtained by a direct simulation of the Boltzmann transport equation and with other energy-transport models, known in the literature, show the validity of the model and the robustness of the numerical scheme.

  11. The simulation of 3D microcalcification clusters in 2D digital mammography and breast tomosynthesis

    SciTech Connect

    Shaheen, Eman; Van Ongeval, Chantal; Zanca, Federica; Cockmartin, Lesley; Marshall, Nicholas; Jacobs, Jurgen; Young, Kenneth C.; Dance, David R.; Bosmans, Hilde

    2011-12-15

    Purpose: This work proposes a new method of building 3D models of microcalcification clusters and describes the validation of their realistic appearance when simulated into 2D digital mammograms and into breast tomosynthesis images. Methods: A micro-CT unit was used to scan 23 breast biopsy specimens of microcalcification clusters with malignant and benign characteristics and their 3D reconstructed datasets were segmented to obtain 3D models of microcalcification clusters. These models were then adjusted for the x-ray spectrum used and for the system resolution and simulated into 2D projection images to obtain mammograms after image processing and into tomographic sequences of projection images, which were then reconstructed to form 3D tomosynthesis datasets. Six radiologists were asked to distinguish between 40 real and 40 simulated clusters of microcalcifications in two separate studies on 2D mammography and tomosynthesis datasets. Receiver operating characteristic (ROC) analysis was used to test the ability of each observer to distinguish between simulated and real microcalcification clusters. The kappa statistic was applied to assess how often the individual simulated and real microcalcification clusters had received similar scores (''agreement'') on their realistic appearance in both modalities. This analysis was performed for all readers and for the real and the simulated group of microcalcification clusters separately. ''Poor'' agreement would reflect radiologists' confusion between simulated and real clusters, i.e., lesions not systematically evaluated in both modalities as either simulated or real, and would therefore be interpreted as a success of the present models. Results: The area under the ROC curve, averaged over the observers, was 0.55 (95% confidence interval [0.44, 0.66]) for the 2D study, and 0.46 (95% confidence interval [0.29, 0.64]) for the tomosynthesis study, indicating no statistically significant difference between real and simulated

  12. An efficient simulation method of a cyclotron sector-focusing magnet using 2D Poisson code

    NASA Astrophysics Data System (ADS)

    Gad Elmowla, Khaled Mohamed M.; Chai, Jong Seo; Yeon, Yeong H.; Kim, Sangbum; Ghergherehchi, Mitra

    2016-10-01

    In this paper we discuss design simulations of a spiral magnet using 2D Poisson code. The Independent Layers Method (ILM) is a new technique that was developed to enable the use of two-dimensional simulation code to calculate a non-symmetric 3-dimensional magnetic field. In ILM, the magnet pole is divided into successive independent layers, and the hill and valley shape around the azimuthal direction is implemented using a reference magnet. The normalization of the magnetic field in the reference magnet produces a profile that can be multiplied by the maximum magnetic field in the hill magnet, which is a dipole magnet made of the hills at the same radius. Both magnets are then calculated using the 2D Poisson SUPERFISH code. Then a fully three-dimensional magnetic field is produced using TOSCA for the original spiral magnet, and the comparison of the 2D and 3D results shows a good agreement between both.

  13. Low frequency 2D Raman-THz spectroscopy of ionic solution: A simulation study

    NASA Astrophysics Data System (ADS)

    Pan, Zhijun; Wu, Tianmin; Jin, Tan; Liu, Yong; Nagata, Yuki; Zhang, Ruiting; Zhuang, Wei

    2015-06-01

    The 2D Raman-THz spectrum of the MgCl2 solution was simulated using the molecular dynamics simulation and the stability matrix method and compared with that of the pure water. The 2D Raman-THz signal provides more information on the ion effects on the collective water motion than the conventional 1D signal. The presence of MgCl2 suppresses the cross peak of water between the hydrogen bond bending and the other intermolecular vibrational mode, which clearly illustrates that the water hydrogen bending motion is affected by the confining effect of the ions. Our theoretical work thus demonstrates that the 2D Raman-THz technique can become a valuable nonlinear vibrational probe for the molecular dynamics in the ionic solutions.

  14. Numerical simulation of ( T 2, T 1) 2D NMR and fluid responses

    NASA Astrophysics Data System (ADS)

    Tan, Mao-Jin; Zou, You-Long; Zhang, Jin-Yan; Zhao, Xin

    2012-12-01

    One-dimensional nuclear magnetic resonance (1D NMR) logging technology is limited for fluid typing, while two-dimensional nuclear magnetic resonance (2D NMR) logging can provide more parameters including longitudinal relaxation time ( T 1) and transverse relaxation time ( T 2) relative to fluid types in porous media. Based on the 2D NMR relaxation mechanism in a gradient magnetic field, echo train simulation and 2D NMR inversion are discussed in detail. For 2D NMR inversion, a hybrid inversion method is proposed based on the damping least squares method (LSQR) and an improved truncated singular value decomposition (TSVD) algorithm. A series of spin echoes are first simulated with multiple waiting times ( T W s) in a gradient magnetic field for given fluid models and these synthesized echo trains are inverted by the hybrid method. The inversion results are consistent with given models. Moreover, the numerical simulation of various fluid models such as the gas-water, light oil-water, and vicious oil-water models were carried out with different echo spacings ( T E s) and T W s by this hybrid method. Finally, the influences of different signal-to-noise ratios (SNRs) on inversion results in various fluid models are studied. The numerical simulations show that the hybrid method and optimized observation parameters are applicable to fluid typing of gas-water and oil-water models.

  15. Simulation of 2D Brain's Potential Distribution Based on Two Electrodes ECVT Using Finite Element Method

    NASA Astrophysics Data System (ADS)

    Sirait, S. H.; Edison, R. E.; Baidillah, M. R.; Taruno, W. P.; Haryanto, F.

    2016-08-01

    The aim of this study is to simulate the potential distribution of 2D brain geometry based on two electrodes ECVT. ECVT (electrical capacitance tomography) is a tomography modality which produces dielectric distribution image of a subject from several capacitance electrodes measurements. This study begins by producing the geometry of 2D brain based on MRI image and then setting the boundary conditions on the boundaries of the geometry. The values of boundary conditions follow the potential values used in two electrodes brain ECVT, and for this reason the first boundary is set to 20 volt and 2.5 MHz signal and another boundary is set to ground. Poisson equation is implemented as the governing equation in the 2D brain geometry and finite element method is used to solve the equation. Simulated Hodgkin-Huxley action potential is applied as disturbance potential in the geometry. We divide this study into two which comprises simulation without disturbance potential and simulation with disturbance potential. From this study, each of time dependent potential distributions from non-disturbance and disturbance potential of the 2D brain geometry has been generated.

  16. 2-D MHD numerical simulations of EML plasma armatures with ablation

    NASA Astrophysics Data System (ADS)

    Boynton, G. C.; Huerta, M. A.; Thio, Y. C.

    1993-01-01

    We use a 2-D) resistive MHD code to simulate an EML plasma armature. The energy equation includes Ohmic heating, radiation heat transport and the ideal gas equation of state, allowing for variable ionization using the Saha equations. We calculate rail ablation taking into account the flow of heat into the interior of the rails. Our simulations show the development of internal convective flows and secondary arcs. We use an explicit Flux Corrected Transport algorithm to advance all quantities in time.

  17. The simulation of 3D mass models in 2D digital mammography and breast tomosynthesis

    SciTech Connect

    Shaheen, Eman De Keyzer, Frederik; Bosmans, Hilde; Ongeval, Chantal Van; Dance, David R.; Young, Kenneth C.

    2014-08-15

    Purpose: This work proposes a new method of building 3D breast mass models with different morphological shapes and describes the validation of the realism of their appearance after simulation into 2D digital mammograms and breast tomosynthesis images. Methods: Twenty-five contrast enhanced MRI breast lesions were collected and each mass was manually segmented in the three orthogonal views: sagittal, coronal, and transversal. The segmented models were combined, resampled to have isotropic voxel sizes, triangularly meshed, and scaled to different sizes. These masses were referred to as nonspiculated masses and were then used as nuclei onto which spicules were grown with an iterative branching algorithm forming a total of 30 spiculated masses. These 55 mass models were projected into 2D projection images to obtain mammograms after image processing and into tomographic sequences of projection images, which were then reconstructed to form 3D tomosynthesis datasets. The realism of the appearance of these mass models was assessed by five radiologists via receiver operating characteristic (ROC) analysis when compared to 54 real masses. All lesions were also given a breast imaging reporting and data system (BIRADS) score. The data sets of 2D mammography and tomosynthesis were read separately. The Kendall's coefficient of concordance was used for the interrater observer agreement assessment for the BIRADS scores per modality. Further paired analysis, using the Wilcoxon signed rank test, of the BIRADS assessment between 2D and tomosynthesis was separately performed for the real masses and for the simulated masses. Results: The area under the ROC curves, averaged over all observers, was 0.54 (95% confidence interval [0.50, 0.66]) for the 2D study, and 0.67 (95% confidence interval [0.55, 0.79]) for the tomosynthesis study. According to the BIRADS scores, the nonspiculated and the spiculated masses varied in their degrees of malignancy from normal (BIRADS 1) to highly

  18. 2D-3D hybrid stabilized finite element method for tsunami runup simulations

    NASA Astrophysics Data System (ADS)

    Takase, S.; Moriguchi, S.; Terada, K.; Kato, J.; Kyoya, T.; Kashiyama, K.; Kotani, T.

    2016-09-01

    This paper presents a two-dimensional (2D)-three-dimensional (3D) hybrid stabilized finite element method that enables us to predict a propagation process of tsunami generated in a hypocentral region, which ranges from offshore propagation to runup to urban areas, with high accuracy and relatively low computational costs. To be more specific, the 2D shallow water equation is employed to simulate the propagation of offshore waves, while the 3D Navier-Stokes equation is employed for the runup in urban areas. The stabilized finite element method is utilized for numerical simulations for both of the 2D and 3D domains that are independently discretized with unstructured meshes. The multi-point constraint and transmission methods are applied to satisfy the continuity of flow velocities and pressures at the interface between the resulting 2D and 3D meshes, since neither their spatial dimensions nor node arrangements are consistent. Numerical examples are presented to demonstrate the performance of the proposed hybrid method to simulate tsunami behavior, including offshore propagation and runup to urban areas, with substantially lower computation costs in comparison with full 3D computations.

  19. 2D and 3D simulations of damage in 5-grain copper gas gun samples

    SciTech Connect

    Tonks, Davis L; Cerreta, Ellen K; Dennis - Koller, Darcie; Escobedo - Diaz, Juan P; Trujillo, Carl P; Luo, Shengian; Bingert, John F

    2010-12-16

    2D and 3D Hydrocode simulations were done of a gas gun damage experiment involving a 5 grain sample with a polycrystalline flyer with a velocity of about 140 m/s. The simulations were done with the Flag hydrocode and involved explicit meshing of the 5 grains with a single crystal plasticity model and a pressure based damage model. The calculated fields were compared with two cross sections from the recovered sample. The sample exhibited grain boundary cracks at high angle and tilt grain boundaries in the sample but not at a sigma 3 twin boundary. However, the calculation showed large gradients in stress and strain at only the twin boundary, contrary to expectation. This indicates that the twin boundary is quite strong to resist the predicted high gradients and that the calculation needs the addition of a grain boundary fracture mode. The 2D and 3D simulations were compared.

  20. 2D MHD test-particle simulations in modeling geomagnetic storms

    NASA Astrophysics Data System (ADS)

    Li, Z.; Elkington, S. R.; Hudson, M. K.; Murphy, J. J.; Schmitt, P.; Wiltberger, M. J.

    2012-12-01

    The effects of magnetic storms on the evolution of the electron radiation belts are studied using MHD test-particle simulations. The 2D guiding center code developed by Elkington et al. (2002) has been used to simulate particle motion in the Solar Magnetic equatorial plane in the MHD fields calculated from the Lyon-Fedder-Mobarry global MHD code. However, our study shows that the B-minimum plane is well off the SM equatorial plane during solstice events. Since 3D test-particle simulation is computationally expensive, we improve the 2D model by pushing particles in the B-minimum surface instead of the SM equatorial plane. Paraview software is used to visualize the LFM data file and to find the B-minimum surface. Magnetic and electric fields on B-minimum surface are projected to the equatorial plane for particle pushing.

  1. FRANC2D: A two-dimensional crack propagation simulator. Version 2.7: User's guide

    NASA Technical Reports Server (NTRS)

    Wawrzynek, Paul; Ingraffea, Anthony

    1994-01-01

    FRANC 2D (FRacture ANalysis Code, 2 Dimensions) is a menu driven, interactive finite element computer code that performs fracture mechanics analyses of 2-D structures. The code has an automatic mesh generator for triangular and quadrilateral elements. FRANC2D calculates the stress intensity factor using linear elastic fracture mechanics and evaluates crack extension using several methods that may be selected by the user. The code features a mesh refinement and adaptive mesh generation capability that is automatically developed according to the predicted crack extension direction and length. The code also has unique features that permit the analysis of layered structure with load transfer through simulated mechanical fasteners or bonded joints. The code was written for UNIX workstations with X-windows graphics and may be executed on the following computers: DEC DecStation 3000 and 5000 series, IBM RS/6000 series, Hewlitt-Packard 9000/700 series, SUN Sparc stations, and most Silicon Graphics models.

  2. Microcomputer Simulation of Enzyme Kinetic Behaviour.

    ERIC Educational Resources Information Center

    Gill, R. A.

    1984-01-01

    Describes a program which simulates the kinetic behavior of a "typical" enzyme. Program objectives, background to the kinetic model used in the simulation, major program features, typical results obtained, and a note on the availability of the program (written in BASIC for Commodore microcomputer) are included. (JN)

  3. Simulation of Cardiac Arrhythmias Using a 2D Heterogeneous Whole Heart Model.

    PubMed

    Balakrishnan, Minimol; Chakravarthy, V Srinivasa; Guhathakurta, Soma

    2015-01-01

    Simulation studies of cardiac arrhythmias at the whole heart level with electrocardiogram (ECG) gives an understanding of how the underlying cell and tissue level changes manifest as rhythm disturbances in the ECG. We present a 2D whole heart model (WHM2D) which can accommodate variations at the cellular level and can generate the ECG waveform. It is shown that, by varying cellular-level parameters like the gap junction conductance (GJC), excitability, action potential duration (APD) and frequency of oscillations of the auto-rhythmic cell in WHM2D a large variety of cardiac arrhythmias can be generated including sinus tachycardia, sinus bradycardia, sinus arrhythmia, sinus pause, junctional rhythm, Wolf Parkinson White syndrome and all types of AV conduction blocks. WHM2D includes key components of the electrical conduction system of the heart like the SA (Sino atrial) node cells, fast conducting intranodal pathways, slow conducting atriovenctricular (AV) node, bundle of His cells, Purkinje network, atrial, and ventricular myocardial cells. SA nodal cells, AV nodal cells, bundle of His cells, and Purkinje cells are represented by the Fitzhugh-Nagumo (FN) model which is a reduced model of the Hodgkin-Huxley neuron model. The atrial and ventricular myocardial cells are modeled by the Aliev-Panfilov (AP) two-variable model proposed for cardiac excitation. WHM2D can prove to be a valuable clinical tool for understanding cardiac arrhythmias.

  4. Simulation of Cardiac Arrhythmias Using a 2D Heterogeneous Whole Heart Model

    PubMed Central

    Balakrishnan, Minimol; Chakravarthy, V. Srinivasa; Guhathakurta, Soma

    2015-01-01

    Simulation studies of cardiac arrhythmias at the whole heart level with electrocardiogram (ECG) gives an understanding of how the underlying cell and tissue level changes manifest as rhythm disturbances in the ECG. We present a 2D whole heart model (WHM2D) which can accommodate variations at the cellular level and can generate the ECG waveform. It is shown that, by varying cellular-level parameters like the gap junction conductance (GJC), excitability, action potential duration (APD) and frequency of oscillations of the auto-rhythmic cell in WHM2D a large variety of cardiac arrhythmias can be generated including sinus tachycardia, sinus bradycardia, sinus arrhythmia, sinus pause, junctional rhythm, Wolf Parkinson White syndrome and all types of AV conduction blocks. WHM2D includes key components of the electrical conduction system of the heart like the SA (Sino atrial) node cells, fast conducting intranodal pathways, slow conducting atriovenctricular (AV) node, bundle of His cells, Purkinje network, atrial, and ventricular myocardial cells. SA nodal cells, AV nodal cells, bundle of His cells, and Purkinje cells are represented by the Fitzhugh-Nagumo (FN) model which is a reduced model of the Hodgkin-Huxley neuron model. The atrial and ventricular myocardial cells are modeled by the Aliev-Panfilov (AP) two-variable model proposed for cardiac excitation. WHM2D can prove to be a valuable clinical tool for understanding cardiac arrhythmias. PMID:26733873

  5. Nonlinear soil-structure interaction calculations simulating the SIMQUAKE experiment using STEALTH 2D

    NASA Technical Reports Server (NTRS)

    Tang, H. T.; Hofmann, R.; Yee, G.; Vaughan, D. K.

    1980-01-01

    Transient, nonlinear soil-structure interaction simulations of an Electric Power Research Institute, SIMQUAKE experiment were performed using the large strain, time domain STEALTH 2D code and a cyclic, kinematically hardening cap soil model. Results from the STEALTH simulations were compared to identical simulations performed with the TRANAL code and indicate relatively good agreement between all the STEALTH and TRANAL calculations. The differences that are seen can probably be attributed to: (1) large (STEALTH) vs. small (TRANAL) strain formulation and/or (2) grid discretization differences.

  6. Momentum Transport: 2D and 3D Cloud Resolving Model Simulations

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo

    2001-01-01

    The major objective of this study is to investigate the momentum budgets associated with several convective systems that developed during the TOGA COARE IOP (west Pacific warm pool region) and GATE (east Atlantic region). The tool for this study is the improved Goddard Cumulas Ensemble (GCE) model which includes a 3-class ice-phase microphysical scheme, explicit cloud radiative interactive processes and air-sea interactive surface processes. The model domain contains 256 x 256 grid points (with 2 km resolution) in the horizontal and 38 grid points (to a depth of 22 km) in the vertical. The 2D domain has 1024 grid points. The simulations were performed over a 7-day time period (December 19-26, 1992, for TOGA COARE and September 1-7, 1994 for GATE). Cyclic literal boundary conditions are required for this type of long-term integration. Two well organized squall systems (TOGA, COARE February 22, 1993, and GATE September 12, 1994) were also simulated using the 3D GCE model. Only 9 h simulations were required to cover the life time of the squall systems. the lateral boundary conditions were open for these two squall systems simulations. the following will be examined: (1) the momentum budgets in the convective and stratiform regions, (2) the relationship between momentum transport and cloud organization (i.e., well organized squall lines versus less organized convective), (3) the differences and similarities in momentum transport between 2D and 3D simulated convective systems, and (4) the differences and similarities in momentum budgets between cloud systems simulated with open and cyclic lateral boundary conditions. Preliminary results indicate that there are only small differences between 2D and 3D simulated momentum budgets. Major differences occur, however, between momentum budgets associated with squall systems simulated using different lateral boundary conditions.

  7. Kinetic inductance driven nanoscale 2D and 3D THz transmission lines

    NASA Astrophysics Data System (ADS)

    Mousavi, S. Hossein; Williamson, Ian A. D.; Wang, Zheng

    2016-05-01

    We examine the unusual dispersion and attenuation of transverse electromagnetic waves in the few-THz regime on nanoscale graphene and copper transmission lines. Conventionally, such propagation has been considered to be highly dispersive, due to the RC time constant-driven voltage diffusion below 1 THz and plasmonic effects at higher optical frequencies. Our numerical modeling across the microwave, THz, and optical frequency ranges reveals that the conductor kinetic inductance creates an ultra-broadband linear-dispersion and constant-attenuation region in the THz regime. This so-called LC region is an ideal characteristic that is known to be absent in macro-scale transmission lines. The kinetic-LC frequency range is dictated by the structural dimensionality and the free-carrier scattering rate of the conductor material. Moreover, up to 40x wavelength reduction is observed in graphene transmission lines.

  8. Kinetic inductance driven nanoscale 2D and 3D THz transmission lines

    PubMed Central

    Mousavi, S. Hossein; Williamson, Ian A. D.; Wang, Zheng

    2016-01-01

    We examine the unusual dispersion and attenuation of transverse electromagnetic waves in the few-THz regime on nanoscale graphene and copper transmission lines. Conventionally, such propagation has been considered to be highly dispersive, due to the RC time constant-driven voltage diffusion below 1 THz and plasmonic effects at higher optical frequencies. Our numerical modeling across the microwave, THz, and optical frequency ranges reveals that the conductor kinetic inductance creates an ultra-broadband linear-dispersion and constant-attenuation region in the THz regime. This so-called LC region is an ideal characteristic that is known to be absent in macro-scale transmission lines. The kinetic-LC frequency range is dictated by the structural dimensionality and the free-carrier scattering rate of the conductor material. Moreover, up to 40x wavelength reduction is observed in graphene transmission lines. PMID:27137628

  9. Kinetic inductance driven nanoscale 2D and 3D THz transmission lines.

    PubMed

    Mousavi, S Hossein; Williamson, Ian A D; Wang, Zheng

    2016-05-03

    We examine the unusual dispersion and attenuation of transverse electromagnetic waves in the few-THz regime on nanoscale graphene and copper transmission lines. Conventionally, such propagation has been considered to be highly dispersive, due to the RC time constant-driven voltage diffusion below 1 THz and plasmonic effects at higher optical frequencies. Our numerical modeling across the microwave, THz, and optical frequency ranges reveals that the conductor kinetic inductance creates an ultra-broadband linear-dispersion and constant-attenuation region in the THz regime. This so-called LC region is an ideal characteristic that is known to be absent in macro-scale transmission lines. The kinetic-LC frequency range is dictated by the structural dimensionality and the free-carrier scattering rate of the conductor material. Moreover, up to 40x wavelength reduction is observed in graphene transmission lines.

  10. Kinetic inductance driven nanoscale 2D and 3D THz transmission lines.

    PubMed

    Mousavi, S Hossein; Williamson, Ian A D; Wang, Zheng

    2016-01-01

    We examine the unusual dispersion and attenuation of transverse electromagnetic waves in the few-THz regime on nanoscale graphene and copper transmission lines. Conventionally, such propagation has been considered to be highly dispersive, due to the RC time constant-driven voltage diffusion below 1 THz and plasmonic effects at higher optical frequencies. Our numerical modeling across the microwave, THz, and optical frequency ranges reveals that the conductor kinetic inductance creates an ultra-broadband linear-dispersion and constant-attenuation region in the THz regime. This so-called LC region is an ideal characteristic that is known to be absent in macro-scale transmission lines. The kinetic-LC frequency range is dictated by the structural dimensionality and the free-carrier scattering rate of the conductor material. Moreover, up to 40x wavelength reduction is observed in graphene transmission lines. PMID:27137628

  11. Penetration of tungsten-alloy rods into composite ceramic targets: Experiments and 2-D simulations

    SciTech Connect

    Rosenberg, Z.; Dekel, E.; Hohler, V.; Stilp, A. J.; Weber, K.

    1998-07-10

    A series of terminal ballistics experiments, with scaled tungsten-alloy penetrators, was performed on composite targets consisting of ceramic tiles glued to thick steel backing plates. Tiles of silicon-carbide, aluminum nitride, titanium-dibroide and boron-carbide were 20-80 mm thick, and impact velocity was 1.7 km/s. 2-D numerical simulations, using the PISCES code, were performed in order to simulate these shots. It is shown that a simplified version of the Johnson-Holmquist failure model can account for the penetration depths of the rods but is not enough to capture the effect of lateral release waves on these penetrations.

  12. Quantum simulation of 2D topological physics in a 1D array of optical cavities.

    PubMed

    Luo, Xi-Wang; Zhou, Xingxiang; Li, Chuan-Feng; Xu, Jin-Shi; Guo, Guang-Can; Zhou, Zheng-Wei

    2015-07-06

    Orbital angular momentum of light is a fundamental optical degree of freedom characterized by unlimited number of available angular momentum states. Although this unique property has proved invaluable in diverse recent studies ranging from optical communication to quantum information, it has not been considered useful or even relevant for simulating nontrivial physics problems such as topological phenomena. Contrary to this misconception, we demonstrate the incredible value of orbital angular momentum of light for quantum simulation by showing theoretically how it allows to study a variety of important 2D topological physics in a 1D array of optical cavities. This application for orbital angular momentum of light not only reduces required physical resources but also increases feasible scale of simulation, and thus makes it possible to investigate important topics such as edge-state transport and topological phase transition in a small simulator ready for immediate experimental exploration.

  13. Comparison between 2D and 3D Numerical Modelling of a hot forging simulative test

    SciTech Connect

    Croin, M.; Ghiotti, A.; Bruschi, S.

    2007-04-07

    The paper presents the comparative analysis between 2D and 3D modelling of a simulative experiment, performed in laboratory environment, in which operating conditions approximate hot forging of a turbine aerofoil section. The plane strain deformation was chosen as an ideal case to analyze the process because of the thickness variations in the final section and the consequent distributions of contact pressure and sliding velocity at the interface that are closed to the conditions of the real industrial process. In order to compare the performances of 2D and 3D approaches, two different analyses were performed and compared with the experiments in terms of loads and temperatures peaks at the interface between the dies and the workpiece.

  14. Simulation of the flow and mass transfer for KDP crystals undergoing 2D translation during growth

    NASA Astrophysics Data System (ADS)

    Zhou, Chuan; Li, Mingwei; Hu, Zhitao; Yin, Huawei; Wang, Bangguo; Cui, Qidong

    2016-09-01

    In this study, a novel motion mode for crystals during growth, i.e., 2D translation, is proposed. Numerical simulations of flow and mass transfer are conducted for the growth of large-scale potassium dihydrogen phosphate (KDP) crystals subjected to the new motion mode. Surface supersaturation and shear stress are obtained as functions of the translational velocity, distance, size, orientation of crystals. The dependence of these two parameters on the flow fields around the crystals is also discussed. The thicknesses of the solute boundary layer varied with translational velocity are described. The characteristics of solution flow and surface supersaturation distribution are summarized, where it suggests that the morphological stability of a crystal surface can be enhanced if the proposed 2D translation is applied to crystal growth.

  15. 2D radiation-magnetohydrodynamic simulations of SATURN imploding Z-pinches

    SciTech Connect

    Hammer, J.H.; Eddleman, J.L.; Springer, P.T.

    1995-11-06

    Z-pinch implosions driven by the SATURN device at Sandia National Laboratory are modeled with a 2D radiation magnetohydrodynamic (MHD) code, showing strong growth of magneto-Rayleigh Taylor (MRT) instability. Modeling of the linear and nonlinear development of MRT modes predicts growth of bubble-spike structures that increase the time span of stagnation and the resulting x-ray pulse width. Radiation is important in the pinch dynamics keeping the sheath relatively cool during the run-in and releasing most of the stagnation energy. The calculations give x-ray pulse widths and magnitudes in reasonable agreement with experiments, but predict a radiating region that is too dense and radially localized at stagnation. We also consider peaked initial density profiles with constant imploding sheath velocity that should reduce MRT instability and improve performance. 2D krypton simulations show an output x-ray power > 80 TW for the peaked profile.

  16. Kinetics and mechanisms of oxidation of 2D woven C/SiC composites; 1: Experimental approach

    SciTech Connect

    Lamouroux, F.; Camus, G. . Lab. des Composites Thermostructuraux); Thebault, J. )

    1994-08-01

    The oxidation behavior of a 2D woven C/SiC composite partly protected with a SiC seal coating and heat-treated (stabilized) at 1,600 C in inert gas has been investigated through an experimental approach based on thermogravimetric analyses and optical/electron microscopy. Results of the tests, performed under flowing oxygen, have shown that the oxidation behavior of the composite material in terms of oxidation kinetics and morphological evolutions is related to the presence of thermal microcracks in the seal coating as well as in the matrix. Three different temperature domains exist. At low temperatures (< 800 C), the mechanisms of reaction between carbon and oxygen control the oxidation kinetics and are associated with a uniform degradation of the carbon reinforcement. At intermediate temperatures, (between 800 and 1,100 C), the oxidation kinetics are controlled by the gas-phase diffusion through a network of microcracks in the SiC coatings, resulting in a nonuniform degradation of the carbon phases. At high temperatures (> 1,100 C), such diffusion mechanisms are limited by sealing of the microcracks by silica; therefore, the degradation of the composite remains superficial. The study of the oxidation behavior of (i) the heat-treated composite in a lower oxygen content environment (dry air) and (ii) the as-processed (unstabilized) composite in dry oxygen confirms the different mechanisms proposed to explain the oxidation behavior of the composite material.

  17. Kinetic distance and kinetic maps from molecular dynamics simulation.

    PubMed

    Noé, Frank; Clementi, Cecilia

    2015-10-13

    Characterizing macromolecular kinetics from molecular dynamics (MD) simulations requires a distance metric that can distinguish slowly interconverting states. Here, we build upon diffusion map theory and define a kinetic distance metric for irreducible Markov processes that quantifies how slowly molecular conformations interconvert. The kinetic distance can be computed given a model that approximates the eigenvalues and eigenvectors (reaction coordinates) of the MD Markov operator. Here, we employ the time-lagged independent component analysis (TICA). The TICA components can be scaled to provide a kinetic map in which the Euclidean distance corresponds to the kinetic distance. As a result, the question of how many TICA dimensions should be kept in a dimensionality reduction approach becomes obsolete, and one parameter less needs to be specified in the kinetic model construction. We demonstrate the approach using TICA and Markov state model (MSM) analyses for illustrative models, protein conformation dynamics in bovine pancreatic trypsin inhibitor and protein-inhibitor association in trypsin and benzamidine. We find that the total kinetic variance (TKV) is an excellent indicator of model quality and can be used to rank different input feature sets.

  18. Fast acceleration of 2D wave propagation simulations using modern computational accelerators.

    PubMed

    Wang, Wei; Xu, Lifan; Cavazos, John; Huang, Howie H; Kay, Matthew

    2014-01-01

    Recent developments in modern computational accelerators like Graphics Processing Units (GPUs) and coprocessors provide great opportunities for making scientific applications run faster than ever before. However, efficient parallelization of scientific code using new programming tools like CUDA requires a high level of expertise that is not available to many scientists. This, plus the fact that parallelized code is usually not portable to different architectures, creates major challenges for exploiting the full capabilities of modern computational accelerators. In this work, we sought to overcome these challenges by studying how to achieve both automated parallelization using OpenACC and enhanced portability using OpenCL. We applied our parallelization schemes using GPUs as well as Intel Many Integrated Core (MIC) coprocessor to reduce the run time of wave propagation simulations. We used a well-established 2D cardiac action potential model as a specific case-study. To the best of our knowledge, we are the first to study auto-parallelization of 2D cardiac wave propagation simulations using OpenACC. Our results identify several approaches that provide substantial speedups. The OpenACC-generated GPU code achieved more than 150x speedup above the sequential implementation and required the addition of only a few OpenACC pragmas to the code. An OpenCL implementation provided speedups on GPUs of at least 200x faster than the sequential implementation and 30x faster than a parallelized OpenMP implementation. An implementation of OpenMP on Intel MIC coprocessor provided speedups of 120x with only a few code changes to the sequential implementation. We highlight that OpenACC provides an automatic, efficient, and portable approach to achieve parallelization of 2D cardiac wave simulations on GPUs. Our approach of using OpenACC, OpenCL, and OpenMP to parallelize this particular model on modern computational accelerators should be applicable to other computational models of

  19. Bernstein copula approach to model direction-length dependency for 2D discrete fracture network simulation

    NASA Astrophysics Data System (ADS)

    Mendoza-Torres, F.; Diaz-Viera, M. A.

    2015-12-01

    In many natural fractured porous media, such as aquifers, soils, oil and geothermal reservoirs, fractures play a crucial role in their flow and transport properties. An approach that has recently gained popularity for modeling fracture systems is the Discrete Fracture Network (DFN) model. This approach consists in applying a stochastic boolean simulation method, also known as object simulation method, where fractures are represented as simplified geometric objects (line segments in 2D and polygons in 3D). One of the shortcomings of this approach is that it usually does not consider the dependency relationships that may exist between the geometric properties of fractures (direction, length, aperture, etc), that is, each property is simulated independently. In this work a method for modeling such dependencies by copula theory is introduced. In particular, a nonparametric model using Bernstein copulas for direction-length fracture dependency in 2D is presented. The application of this method is illustrated in a case study for a fractured rock sample from a carbonate reservoir outcrop.

  20. Simulations of two-particle interactions with 2D quantum walks in time

    SciTech Connect

    Schreiber, A.; Laiho, K.; Silberhorn, C.; Rohde, P. P.; Štefaňak, M.; Potoček, V.; Hamilton, C.; Jex, I.

    2014-12-04

    We present the experimental implementation of a quantum walk on a two-dimensional lattice and show how to employ the optical system to simulate the quantum propagation of two interacting particles. Our quantum walk in time transfers the spatial spread of a quantum walk into the time domain, which guarantees a high stability and scalability of the setup. We present with our device quantum walks over 12 steps on a 2D lattice. By changing the properties of the driving quantum coin, we investigate different kinds of two-particle interactions and reveal their impact on the occurring quantum propagation.

  1. Multipacting Simulation Study for 56 MHz Quarter Wave Resonator using 2D Code

    SciTech Connect

    Naik,D.; Ben-Zvi, I.

    2009-01-02

    A beam excited 56 MHz Radio Frequency (RF) Niobium Quarter Wave Resonator (QWR) has been proposed to enhance RHIC beam luminosity and bunching. Being a RF cavity, multipacting is expected; therefore an extensive study was carried out with the Multipac 2.1 2D simulation code. The study revealed that multipacting occurs in various bands up to peak surface electric field 50 kV/m and is concentrated mostly above the beam gap and on the outer conductor. To suppress multipacting, a ripple structure was introduced to the outer conductor and the phenomenon was successfully eliminated from the cavity.

  2. Tuning and simulating a 193-nm resist for 2D applications

    NASA Astrophysics Data System (ADS)

    Howard, William B.; Wiaux, Vincent; Ercken, Monique; Bui, Bang; Byers, Jeff D.; Pochkowski, Mike

    2002-07-01

    For some applications, the usefulness of lithography simulation results depends strongly on the matching between experimental conditions and the simulation input parameters. If this matching is optimized and other sources of error are minimized, then the lithography model can be used to explain printed wafer experimental results. Further, simulation can be useful in predicting the results or in choosing the correct set of experiments. In this paper, PROLITH and ProDATA AutoTune were used to systematically vary simulation input parameters to match measured results on printed wafers used in a 193 nm process. The validity of the simulation parameters was then checked using 3D simulation compared to 2D top-down SEM images. The quality of matching was evaluated using the 1D metrics of average gate CD and Line End Shortening (LES). To ensure the most accurate simulation, a new approach was taken to create a compound mask from GDSII contextual information surrounding an accurate SEM image of the reticle region of interest. Corrections were made to account for all metrology offsets.

  3. GMC COLLISIONS AS TRIGGERS OF STAR FORMATION. I. PARAMETER SPACE EXPLORATION WITH 2D SIMULATIONS

    SciTech Connect

    Wu, Benjamin; Loo, Sven Van; Tan, Jonathan C.; Bruderer, Simon

    2015-09-20

    We utilize magnetohydrodynamic (MHD) simulations to develop a numerical model for giant molecular cloud (GMC)–GMC collisions between nearly magnetically critical clouds. The goal is to determine if, and under what circumstances, cloud collisions can cause pre-existing magnetically subcritical clumps to become supercritical and undergo gravitational collapse. We first develop and implement new photodissociation region based heating and cooling functions that span the atomic to molecular transition, creating a multiphase ISM and allowing modeling of non-equilibrium temperature structures. Then in 2D and with ideal MHD, we explore a wide parameter space of magnetic field strength, magnetic field geometry, collision velocity, and impact parameter and compare isolated versus colliding clouds. We find factors of ∼2–3 increase in mean clump density from typical collisions, with strong dependence on collision velocity and magnetic field strength, but ultimately limited by flux-freezing in 2D geometries. For geometries enabling flow along magnetic field lines, greater degrees of collapse are seen. We discuss observational diagnostics of cloud collisions, focussing on {sup 13}CO(J = 2–1), {sup 13}CO(J = 3–2), and {sup 12}CO(J = 8–7) integrated intensity maps and spectra, which we synthesize from our simulation outputs. We find that the ratio of J = 8–7 to lower-J emission is a powerful diagnostic probe of GMC collisions.

  4. Strain hardening in 2D discrete dislocation dynamics simulations: A new '2.5D' algorithm

    NASA Astrophysics Data System (ADS)

    Keralavarma, S. M.; Curtin, W. A.

    2016-10-01

    The two-dimensional discrete dislocation dynamics (2D DD) method, consisting of parallel straight edge dislocations gliding on independent slip systems in a plane strain model of a crystal, is often used to study complicated boundary value problems in crystal plasticity. However, the absence of truly three dimensional mechanisms such as junction formation means that forest hardening cannot be modeled, unless additional so-called '2.5D' constitutive rules are prescribed for short-range dislocation interactions. Here, results from three dimensional dislocation dynamics (3D DD) simulations in an FCC material are used to define new constitutive rules for short-range interactions and junction formation between dislocations on intersecting slip systems in 2D. The mutual strengthening effect of junctions on preexisting obstacles, such as precipitates or grain boundaries, is also accounted for in the model. The new '2.5D' DD model, with no arbitrary adjustable parameters beyond those obtained from lower scale simulation methods, is shown to predict athermal hardening rates, differences in flow behavior for single and multiple slip, and latent hardening ratios. All these phenomena are well-established in the plasticity of crystals and quantitative results predicted by the model are in good agreement with experimental observations.

  5. 2D PIC simulations for an EN discharge with magnetized electrons and unmagnetized ions

    NASA Astrophysics Data System (ADS)

    Lieberman, Michael A.; Kawamura, Emi; Lichtenberg, Allan J.

    2009-10-01

    We conducted 2D particle-in-cell (PIC) simulations for an electronegative (EN) discharge with magnetized electrons and unmagnetized ions, and compared the results to a previously developed 1D (radial) analytical model of an EN plasma with strongly magnetized electrons and weakly magnetized ions [1]. In both cases, there is a static uniform applied magnetic field in the axial direction. The 1D radial model mimics the wall losses of the particles in the axial direction by introducing a bulk loss frequency term νL. A special (desired) solution was found in which only positive and negative ions but no electrons escaped radially. The 2D PIC results show good agreement with the 1D model over a range of parameters and indicate that the analytical form of νL employed in [1] is reasonably accurate. However, for the PIC simulations, there is always a finite flux of electrons to the radial wall which is about 10 to 30% of the negative ion flux.[4pt] [1] G. Leray, P. Chabert, A.J. Lichtenberg and M.A. Lieberman, J. Phys. D, accepted for publication 2009.

  6. Calibration and simulation of ASM2d at different temperatures in a phosphorus removal pilot plant.

    PubMed

    García-Usach, F; Ferrer, J; Bouzas, A; Seco, A

    2006-01-01

    In this work, an organic and nutrient removal pilot plant was used to study the temperature influence on phosphorus accumulating organisms. Three experiments were carried out at 13, 20 and 24.5 degrees C, achieving a high phosphorus removal percentage in all cases. The ASM2d model was calibrated at 13 and 20 degrees C and the Arrhenius equation constant was obtained for phosphorus removal processes showing that the temperature influences on the biological phosphorus removal subprocesses in a different degree. The 24.5 degrees C experiment was simulated using the model parameters obtained by means of the Arrhenius equation. The simulation results for the three experiments showed good correspondence with the experimental data, demonstrating that the model and the calibrated parameters were able to predict the pilot plant behaviour.

  7. Superclusters of galaxies from the 2dF redshift survey. 2. Comparison with simulations

    SciTech Connect

    Einasto, Jaan; Einasto, M.; Saar, E.; Tago, E.; Liivamagi, L.J.; Joeveer, M.J; Suhhonenko, I.; Hutsi, G.; Jaaniste, J.; Heinamaki, P.; Muller, V.; Knebe, A.; Tucker, D.; /Fermilab

    2006-04-01

    We investigate properties of superclusters of galaxies found on the basis of the 2dF Galaxy Redshift Survey, and compare them with properties of superclusters from the Millennium Simulation.We study the dependence of various characteristics of superclusters on their distance from the observer, on their total luminosity, and on their multiplicity. The multiplicity is defined by the number of Density Field (DF) clusters in superclusters. Using the multiplicity we divide superclusters into four richness classes: poor, medium, rich and extremely rich.We show that superclusters are asymmetrical and have multi-branching filamentary structure, with the degree of asymmetry and filamentarity being higher for the more luminous and richer superclusters. The comparison of real superclusters with Millennium superclusters shows that most properties of simulated superclusters agree very well with real data, the main differences being in the luminosity and multiplicity distributions.

  8. Comparative modeling of vertical and planar organic phototransistors with 2D drift-diffusion simulations

    NASA Astrophysics Data System (ADS)

    Bezzeccheri, E.; Colasanti, S.; Falco, A.; Liguori, R.; Rubino, A.; Lugli, P.

    2016-05-01

    Vertical Organic Transistors and Phototransistors have been proven to be promising technologies due to the advantages of reduced channel length and larger sensitive area with respect to planar devices. Nevertheless, a real improvement of their performance is subordinate to the quantitative description of their operation mechanisms. In this work, we present a comparative study on the modeling of vertical and planar Organic Phototransistor (OPT) structures. Computer-based simulations of the devices have been carried out with Synopsys Sentaurus TCAD in a 2D Drift-Diffusion framework. The photoactive semiconductor material has been modeled using the virtual semiconductor approach as the archetypal P3HT:PC61BM bulk heterojunction. It has been found that both simulated devices have comparable electrical and optical characteristics, accordingly to recent experimental reports on the subject.

  9. Macroscale particle simulation of kinetic Alfven waves

    NASA Technical Reports Server (NTRS)

    Tanaka, Motohiko; Sato, Tetsuya; Hasegawa, Akira

    1987-01-01

    Two types of simulations of the kinetic Alfven wave are presented using a macroscale particle simulation code (Tanaka and Sato, 1986) which enables individual particle dynamics to be followed in the MHD scales. In this code, low frequency electromagnetic fields are solved by eliminating high frequency oscillations such as the light modes, and the scalar potential electric field is solved by eliminating Lagrangian oscillations. The dependences of the frequency and the Landau damping on the perpendicular wavenumber were studied, and good agreement was found between simulation and theoretical predictions. Some fundamental nonlinear interactions of the kinetic Alfven wave with the particles (parallel acceleration of the electrons) were also noted.

  10. Highly-resolved 2D HYDRA simulations of Double-Shell Ignition Designs

    SciTech Connect

    Milovich, J L; Amendt, P; Hamza, A; Marinak, M; Robey, H

    2006-06-30

    Double-shell (DS) targets (Amendt, P. A. et al., 2002) offer a complementary approach to the cryogenic baseline design (Lindl, J. et al., 2004) for achieving ignition on the National Ignition Facility (NIF). Among the expected benefits are the ease of room temperature preparation and fielding, the potential for lower laser backscatter and the reduced need for careful shock timing. These benefits are offset, however, by demanding fabrication tolerances, e.g., shell concentricity and shell surface smoothness. In particular, the latter is of paramount importance since DS targets are susceptible to the growth of interface perturbations from impulsive and time-dependent accelerations. Previous work (Milovich, J. L. et al., 2004) has indicated that the growth of perturbations on the outer surface of the inner shell is potentially disruptive. To control this instability new designs have been proposed requiring bimetallic inner shells and material-matching mid-Z nanoporous foam. The challenges in manufacturing such exotic foams have led to a further evaluation of the densities and pore sizes needed to reduce the seeding of perturbations on the outer surface of the inner shell, thereby guiding the ongoing material science research efforts. Highly-resolved 2D simulations of porous foams have been performed to establish an upper limit on the allowable pore sizes for instability growth. Simulations indicate that foams with higher densities than previously thought are now possible. Moreover, while at the present time we are only able to simulate foams with average pore sizes larger than 1 micron (due to computational limitations), we can conclude that these pore sizes are potentially problematic. Furthermore, the effect of low-order hohlraum radiation asymmetries on the growth of intrinsic surface perturbations is also addressed. Highly-resolved 2D simulations indicate that the transverse flows that are set up by these low-order mode features (which can excite Kelvin

  11. Reynolds-Averaged Navier-Stokes Simulation of a 2D Circulation Control Wind Tunnel Experiment

    NASA Technical Reports Server (NTRS)

    Allan, Brian G.; Jones, Greg; Lin, John C.

    2011-01-01

    Numerical simulations are performed using a Reynolds-averaged Navier-Stokes (RANS) flow solver for a circulation control airfoil. 2D and 3D simulation results are compared to a circulation control wind tunnel test conducted at the NASA Langley Basic Aerodynamics Research Tunnel (BART). The RANS simulations are compared to a low blowing case with a jet momentum coefficient, C(sub u), of 0:047 and a higher blowing case of 0.115. Three dimensional simulations of the model and tunnel walls show wall effects on the lift and airfoil surface pressures. These wall effects include a 4% decrease of the midspan sectional lift for the C(sub u) 0.115 blowing condition. Simulations comparing the performance of the Spalart Allmaras (SA) and Shear Stress Transport (SST) turbulence models are also made, showing the SST model compares best to the experimental data. A Rotational/Curvature Correction (RCC) to the turbulence model is also evaluated demonstrating an improvement in the CFD predictions.

  12. Spot size variation FCS in simulations of the 2D Ising model

    NASA Astrophysics Data System (ADS)

    Burns, Margaret C.; Nouri, Mariam; Veatch, Sarah L.

    2016-06-01

    Spot variation fluorescence correlation spectroscopy (svFCS) was developed to study the movement and organization of single molecules in plasma membranes. This experimental technique varies the size of an illumination area while measuring correlations in time using standard fluorescence correlation methods. Frequently, this data is interpreted using the assumption that correlation measurements reflect the dynamics of single molecule motions, and not motions of the average composition. Here, we explore how svFCS measurements report on the dynamics of components diffusing within simulations of a 2D Ising model with a conserved order parameter. Simulated correlation functions report on both the fast dynamics of single component mobility and the slower dynamics of the average composition. Over a range of simulation conditions, a conventional svFCS analysis suggests the presence of anomalous diffusion even though single molecule motions are nearly Brownian in these simulations. This misinterpretation is most significant when the surface density of the fluorescent label is elevated, therefore we suggest future measurements be made over a range of tracer densities. Some simulation conditions reproduce qualitative features of published svFCS experimental data. Overall, this work emphasizes the need to probe membranes using multiple complimentary experimental methodologies in order to draw conclusions regarding the nature of spatial and dynamical heterogeneity in these systems.

  13. Tropical Oceanic Precipitation Processes over Warm Pool: 2D and 3D Cloud Resolving Model Simulations

    NASA Technical Reports Server (NTRS)

    Tao, W.- K.; Johnson, D.

    1998-01-01

    Rainfall is a key link in the hydrologic cycle as well as the primary heat source for the atmosphere, The vertical distribution of convective latent-heat release modulates the large-scale circulations of the tropics, Furthermore, changes in the moisture distribution at middle and upper levels of the troposphere can affect cloud distributions and cloud liquid water and ice contents. How the incoming solar and outgoing longwave radiation respond to these changes in clouds is a major factor in assessing climate change. Present large-scale weather and climate models simulate cloud processes only crudely, reducing confidence in their predictions on both global and regional scales. One of the most promising methods to test physical parameterizations used in General Circulation Models (GCMS) and climate models is to use field observations together with Cloud Resolving Models (CRMs). The CRMs use more sophisticated and physically realistic parameterizations of cloud microphysical processes, and allow for their complex interactions with solar and infrared radiative transfer processes. The CRMs can reasonably well resolve the evolution, structure, and life cycles of individual clouds and cloud systems, The major objective of this paper is to investigate the latent heating, moisture and momenti,im budgets associated with several convective systems developed during the TOGA COARE IFA - westerly wind burst event (late December, 1992). The tool for this study is the Goddard Cumulus Ensemble (CCE) model which includes a 3-class ice-phase microphysical scheme, The model domain contains 256 x 256 grid points (using 2 km resolution) in the horizontal and 38 grid points (to a depth of 22 km depth) in the vertical, The 2D domain has 1024 grid points. The simulations are performed over a 7 day time period. We will examine (1) the precipitation processes (i.e., condensation/evaporation) and their interaction with warm pool; (2) the heating and moisture budgets in the convective and

  14. Numerical simulation of 2D buoyant jets in ice-covered and temperature-stratified water

    NASA Astrophysics Data System (ADS)

    Gu, Ruochuan

    A two-dimensional (2D) unsteady simulation model is applied to the problem of a submerged warm water discharge into a stratified lake or reservoir with an ice cover. Numerical simulations and analyses are conducted to gain insight into large-scale convective recirculation and flow processes in a cold waterbody induced by a buoyant jet. Jet behaviors under various discharge temperatures are captured by directly modeling flow and thermal fields. Flow structures and processes are described by the simulated spatial and temporal distributions of velocity and temperature in various regions: deflection, recirculation, attachment, and impingement. Some peculiar hydrothermal and dynamic features, e.g. reversal of buoyancy due to the dilution of a warm jet by entraining cold ambient water, are identified and examined. Simulation results show that buoyancy is the most important factor controlling jet behavior and mixing processes. The inflow boundary is treated as a liquid wall from which the jet is offset. Similarity and difference in effects of boundaries perpendicular and parallel to flow, and of buoyancy on jet attachment and impingement, are discussed. Symmetric flow configuration is used to de-emphasize the Coanda effect caused by offset.

  15. Rise characteristics of gas bubbles in a 2D rectangular column: VOF simulations vs experiments

    SciTech Connect

    Krishna, R.; Baten, J.M. van

    1999-10-01

    About five centuries ago, Leonardo da Vinci described the sinuous motion of gas bubbles rising in water. The authors have attempted to simulate the rise trajectories of bubbles of 4, 5, 7, 8, 9, 12, and 20 mm in diameter rising in a 2D rectangular column filled with water. The simulations were carried out using the volume-of-fluid (VOF) technique developed by Hirt and Nichols (J. Computational Physics, 39, 201--225 (1981)). To solve the Navier-Stokes equations of motion the authors used a commercial solver, CFX 4.1c of AEA Technology, UK. They developed their own bubble-tracking algorithm to capture sinuous bubble motions. The 4 and 5 mm bubbles show large lateral motions observed by Da Vinci. The 7, 8 and 9 mm bubble behave like jellyfish. The 12 mm bubble flaps its wings like a bird. The extent of lateral motion of the bubbles decreases with increasing bubble size. Bubbles larger than 20 mm in size assume a spherical cap form and simulations of the rise characteristics match experiments exactly. VOF simulations are powerful tools for a priori determination of the morphology and rise characteristics of bubbles rising in a liquid. Bubble-bubble interactions are also properly modeled by the VOF technique.

  16. Simulation of growth normal fault sandbox tests using the 2D discrete element method

    NASA Astrophysics Data System (ADS)

    Chu, Sheng-Shin; Lin, Ming-Lang; Huang, Wen-Chao; Nien, Wei-Tung; Liu, Huan-Chi; Chan, Pei-Chen

    2015-01-01

    A fault slip can cause the deformation of shallow soil layers and destroy infrastructures. The Shanchiao Fault on the west side of the Taipei Basin is one such fault. The activities of the Shanchiao Fault have caused the quaternary sediment beneath the Taipei Basin to become deformed, damaging structures, traffic construction, and utility lines in the area. Data on geological drilling and dating have been used to determine that a growth fault exists in the Shanchiao Fault. In an experiment, a sandbox model was built using noncohesive sandy soil to simulate the existence of a growth fault in the Shanchiao Fault and forecast the effect of the growth fault on shear-band development and ground differential deformation. The experimental results indicated that when a normal fault contains a growth fault at the offset of the base rock, the shear band develops upward beside the weak side of the shear band of the original-topped soil layer, and surfaces considerably faster than that of the single-topped layer. The offset ratio required is approximately one-third that of the single-cover soil layer. In this study, a numerical simulation of the sandbox experiment was conducted using a discrete element method program, PFC2D, to simulate the upper-covering sand layer shear-band development pace and the scope of a growth normal fault slip. The simulation results indicated an outcome similar to that of the sandbox experiment, which can be applied to the design of construction projects near fault zones.

  17. 2-D LSP Simulations of the Self Magnetic Pinch Radiographic Diode

    NASA Astrophysics Data System (ADS)

    Threadgold, J.; Crotch, I.; Rose, D. V.

    2003-10-01

    The Atomic Weapons Establishment (AWE) UK has a number of Pulsed Power driven flash X-ray machines which are used to take transmission radiographs of hydrodynamic experiments. Some of the lower voltage x-ray machines (< 2 MV) use the Self Magnetic (SM) Pinch diode for their source. The SM pinch diode has proved to be a reliable source for providing small diameter radiographic spot sizes. With an emphasis on reduction of the x-ray spot size at higher voltages, one part of the diode research project has been to field SM pinch diodes at higher voltages. The SM pinch diode relies upon the magnitude of its own electron current (> 50 kA) to pinch the electron beam to a small diameter onto a high Z converter target. An electromagnetic PIC code, LSP, has been used to carry out 2-D simulations of the diode to support this project. The code has been used to investigate the effect of different target materials within the diode and to investigate the resultant electron trajectories onto the target. Results of these code simulations will be compared to experimental data The simulations show good agreement with measured experimental data on diode performance. The simulations suggest further improvements in spot size reduction could be achieved with changes in the diode geometry.

  18. 2D/3D Monte Carlo Feature Profile Simulator FPS-3D

    NASA Astrophysics Data System (ADS)

    Moroz, Paul

    2010-11-01

    Numerical simulation of etching/deposition profiles is important for semiconductor industry, as it allows analysis and prediction of the outcome of materials processing on a micron and sub-micron scale. The difficulty, however, is in making such a simulator a reliable, general, and easy to use tool applicable to different situations, for example, with different ratios of ion to neutral fluxes, different chemistries, different energies of incoming particles, and different angular and energy dependencies for surface reactions, without recompiling the code each time when the parameters change. The FPS-3D simulator [1] does not need recompilation when the features, materials, gases, or plasma are changed -- modifications to input, chemistry, and flux files are enough. The code allows interaction of neutral low-energy species with the surface mono-layer, while considering finite penetration depth into the volume for fast particles and ions. The FPS-3D code can simulate etching and deposition processes, both for 2D and 3D geometries. FPS-3D is using an advanced graphics package from HFS for presenting real-time process and profile evolution. The presentation will discuss the FPS-3D code with examples for different process conditions. The author is thankful to Drs. S.-Y. Kang of TEL TDC and P. Miller of HFS for valuable discussions. [4pt] [1] P. Moroz, URP.00101, GEC, Saratoga, NY, 2009.

  19. KEEN and KEEPN wave simulations from 2D to 4D

    NASA Astrophysics Data System (ADS)

    Mehrenberger, Michel; Afeyan, Bedros; Larson, David; Crouseilles, Nicolas; Casas, Fernando; Faou, Erwan; Dodhy, Adila; Sonnendrucker, Eric; Shoucri, Magdi

    2015-11-01

    We show for well-driven KEEN (Kinetic Electrostatic Electron Nonlinear) waves and their analogs in pair plasmas KEEPN (Positron) waves, how the dynamics is captured in a variety of complimentary numerical approaches. Symplectic integration and quadrature node based techniques are deployed to achieve satisfactory results in the long time evolution of highly nonlinear, kinetic, non-stationary, self-organized structures in phase space. Fixed and composite velocity grid arbitrary-order interpolation approaches have advantages we highlight. Adaptivity to local phase space density morphological structures will be discussed starting within the framework of the Shape Function Kinetics (SFK) approach. Fine resolution in velocity only in the range affected by KEEN waves makes for more efficient simulations, especially in higher dimensions. We explore the parameter space of unequal electron and positron temperatures as well as the effects of a relative drift velocity in their initial conditions. Ponderomotively driven KEEPN waves have many novelties when compared to KEEN waves, such as double, staggered, vortex structures, which we highlight. Work supported by the AFOSR and OFES.

  20. 2D simulations of the line-driven instability in hot-star winds. II. Approximations for the 2D radiation force

    NASA Astrophysics Data System (ADS)

    Dessart, L.; Owocki, S. P.

    2005-07-01

    We present initial attempts to include the multi-dimensional nature of radiation transport in hydrodynamical simulations of the small-scale structure that arises from the line-driven instability in hot-star winds. Compared to previous 1D or 2D models that assume a purely radial radiation force, we seek additionally to treat the lateral momentum and transport of diffuse line-radiation, initially here within a 2D context. A key incentive is to study the damping effect of the associated diffuse line-drag on the dynamical properties of the flow, focusing particularly on whether this might prevent lateral break-up of shell structures at scales near the lateral Sobolev angle of ca. 1^o. Based on 3D linear perturbation analyses that show a viscous diffusion character for the damping at these scales, we first explore nonlinear simulations that cast the lateral diffuse force in the simple, local form of a parallel viscosity. We find, however, that the resulting strong damping of lateral velocity fluctuations only further isolates azimuthal zones, leading again to azimuthal incoherence down to the grid scale. To account then for the further effect of lateral mixing of radiation associated with the radial driving, we next explore models in which the radial force is azimuthally smoothed over a chosen scale, and thereby show that this does indeed translate to a similar scale for the resulting density and velocity structure. Accounting for both the lateral line-drag and the lateral mixing in a more self-consistent way thus requires a multi-ray computation of the radiation transport. As a first attempt, we explore further a method first proposed by Owocki (1999), which uses a restricted 3-ray approach that combines a radial ray with two oblique rays set to have an impact parameter p < Rast within the stellar core. From numerical simulations with various grid resolutions (and p), we find that, compared to equivalent 1-ray simulations, the high-resolution 3-ray models show

  1. Multiple Frequency Contrast Source Inversion Method for Vertical Electromagnetic Profiling: 2D Simulation Results and Analyses

    NASA Astrophysics Data System (ADS)

    Li, Jinghe; Song, Linping; Liu, Qing Huo

    2016-02-01

    A simultaneous multiple frequency contrast source inversion (CSI) method is applied to reconstructing hydrocarbon reservoir targets in a complex multilayered medium in two dimensions. It simulates the effects of a salt dome sedimentary formation in the context of reservoir monitoring. In this method, the stabilized biconjugate-gradient fast Fourier transform (BCGS-FFT) algorithm is applied as a fast solver for the 2D volume integral equation for the forward computation. The inversion technique with CSI combines the efficient FFT algorithm to speed up the matrix-vector multiplication and the stable convergence of the simultaneous multiple frequency CSI in the iteration process. As a result, this method is capable of making quantitative conductivity image reconstruction effectively for large-scale electromagnetic oil exploration problems, including the vertical electromagnetic profiling (VEP) survey investigated here. A number of numerical examples have been demonstrated to validate the effectiveness and capacity of the simultaneous multiple frequency CSI method for a limited array view in VEP.

  2. Relaxation of ferroelectric states in 2D distributions of quantum dots: EELS simulation

    NASA Astrophysics Data System (ADS)

    Cortés, C. M.; Meza-Montes, L.; Moctezuma, R. E.; Carrillo, J. L.

    2016-06-01

    The relaxation time of collective electronic states in a 2D distribution of quantum dots is investigated theoretically by simulating EELS experiments. From the numerical calculation of the probability of energy loss of an electron beam, traveling parallel to the distribution, it is possible to estimate the damping time of ferroelectric-like states. We generate this collective response of the distribution by introducing a mean field interaction among the quantum dots, and then, the model is extended incorporating effects of long-range correlations through a Bragg-Williams approximation. The behavior of the dielectric function, the energy loss function, and the relaxation time of ferroelectric-like states is then investigated as a function of the temperature of the distribution and the damping constant of the electronic states in the single quantum dots. The robustness of the trends and tendencies of our results indicate that this scheme of analysis can guide experimentalists to develop tailored quantum dots distributions for specific applications.

  3. Assessment of Flood Mitigation Solutions Using a Hydrological Model and Refined 2D Hydrodynamic Simulations

    NASA Astrophysics Data System (ADS)

    Khuat Duy, B.; Archambeau, P.; Dewals, B. J.; Erpicum, S.; Pirotton, M.

    2009-04-01

    Following recurrent inundation problems on the Berwinne catchment, in Belgium, a combined hydrologic and hydrodynamic study has been carried out in order to find adequate solutions for the floods mitigation. Thanks to detailed 2D simulations, the effectiveness of the solutions can be assessed not only in terms of discharge and height reductions in the river, but also with other aspects such as the inundated surfaces reduction and the decrease of inundated buildings and roads. The study is carried out in successive phases. First, the hydrological runoffs are generated using a physically based and spatially distributed multi-layer model solving depth-integrated equations for overland flow, subsurface flow and baseflow. Real floods events are simulated using rainfall series collected at 8 stations (over 20 years of available data). The hydrological inputs are routed through the river network (and through the sewage network if relevant) with the 1D component of the modelling system, which solves the Saint-Venant equations for both free-surface and pressurized flows in a unified way. On the main part of the river, the measured river cross-sections are included in the modelling, and existing structures along the river (such as bridges, sluices or pipes) are modelled explicitely with specific cross sections. Two gauging stations with over 15 years of continuous measurements allow the calibration of both the hydrologic and hydrodynamic models. Second, the flood mitigation solutions are tested in the simulations in the case of an extreme flooding event, and their effects are assessed using detailed 2D simulations on a few selected sensitive areas. The digital elevation model comes from an airborne laser survey with a spatial resolution of 1 point per square metre and is completed in the river bed with a bathymetry interpolated from cross-section data. The upstream discharge is extracted from the 1D simulation for the selected rainfall event. The study carried out with this

  4. A new model for two-dimensional numerical simulation of pseudo-2D gas-solids fluidized beds

    SciTech Connect

    Li, Tingwen; Zhang, Yongmin

    2013-10-11

    Pseudo-two dimensional (pseudo-2D) fluidized beds, for which the thickness of the system is much smaller than the other two dimensions, is widely used to perform fundamental studies on bubble behavior, solids mixing, or clustering phenomenon in different gas-solids fluidization systems. The abundant data from such experimental systems are very useful for numerical model development and validation. However, it has been reported that two-dimensional (2D) computational fluid dynamic (CFD) simulations of pseudo-2D gas-solids fluidized beds usually predict poor quantitative agreement with the experimental data, especially for the solids velocity field. In this paper, a new model is proposed to improve the 2D numerical simulations of pseudo-2D gas-solids fluidized beds by properly accounting for the frictional effect of the front and back walls. Two previously reported pseudo-2D experimental systems were simulated with this model. Compared to the traditional 2D simulations, significant improvements in the numerical predictions have been observed and the predicted results are in better agreement with the available experimental data.

  5. Hall-Effect Thruster Simulations with 2-D Electron Transport and Hydrodynamic Ions

    NASA Technical Reports Server (NTRS)

    Mikellides, Ioannis G.; Katz, Ira; Hofer, Richard H.; Goebel, Dan M.

    2009-01-01

    A computational approach that has been used extensively in the last two decades for Hall thruster simulations is to solve a diffusion equation and energy conservation law for the electrons in a direction that is perpendicular to the magnetic field, and use discrete-particle methods for the heavy species. This "hybrid" approach has allowed for the capture of bulk plasma phenomena inside these thrusters within reasonable computational times. Regions of the thruster with complex magnetic field arrangements (such as those near eroded walls and magnets) and/or reduced Hall parameter (such as those near the anode and the cathode plume) challenge the validity of the quasi-one-dimensional assumption for the electrons. This paper reports on the development of a computer code that solves numerically the 2-D axisymmetric vector form of Ohm's law, with no assumptions regarding the rate of electron transport in the parallel and perpendicular directions. The numerical challenges related to the large disparity of the transport coefficients in the two directions are met by solving the equations in a computational mesh that is aligned with the magnetic field. The fully-2D approach allows for a large physical domain that extends more than five times the thruster channel length in the axial direction, and encompasses the cathode boundary. Ions are treated as an isothermal, cold (relative to the electrons) fluid, accounting for charge-exchange and multiple-ionization collisions in the momentum equations. A first series of simulations of two Hall thrusters, namely the BPT-4000 and a 6-kW laboratory thruster, quantifies the significance of ion diffusion in the anode region and the importance of the extended physical domain on studies related to the impact of the transport coefficients on the electron flow field.

  6. Simulation of Pyroclastic Flows of Colima Volcano, Mexico, Using the TITAN2D Program

    NASA Astrophysics Data System (ADS)

    Rupp, B.; Bursik, M.; Patra, A.; Pitman, B.; Bauer, A.; Nichita, C.; Saucedo, R.; Macias, J.

    2003-04-01

    A new numerical code for simulating granular avalanches, TITAN2D, was used to model block-and-ash flows from the 1991-1999 eruptions of Colima Volcano, Mexico. The block-and-ash flows were simulated on a gridded Digital Elevation Model(DEM), which was prepared and imported using a standard GIS function library (GRASS). The TITAN2D program is based upon a model for an incompressible Coulomb continuum, a 'shallow-water' granular flow. The conservation equations for mass and momentum are solved with a Coulomb-type friction term at the interface between the granular material and the basal surface. It is assumed that conservation of energy can be neglected to first order because the coarse grain size typical of the basal avalanche results in minimal thermal effects on avalanche propagation. The resulting hyperbolic system of equations is solved using a parallel, adaptive mesh, Godunov scheme. The Message Passing Interface (MPI) API allows for computing on multiple processors, which increases computational power, decreases computing time, and allows the use of large data sets. Adaptive gridding allows for the concentration of computing power on regions of special interest. Mesh refinement captures the leading edge of the avalanche, as well as locations where the topography changes rapidly. Mesh unrefinement is applied where solution values are relatively constant or small. There were thousands of rockfalls and numerous block-and-ash flows during the 1991-1999 eruptions of Colima Volcano, with volumes ranging from a few cubic meters to 10^6 m^3. We have records of numerous flows, which include volume, run out distance, deposit area, and in some cases a videotape record of flow propagation. The flows originated from a vent plugging dome, lava flows or minor column collapse. All flows followed cross-slope concavities on the upper edifice, and channels or relative topographic lows on the lower edifice. The flows propagated for distances up to 4 km from the source. We are

  7. A hybrid Boundary Element Unstructured Transmission-line (BEUT) method for accurate 2D electromagnetic simulation

    NASA Astrophysics Data System (ADS)

    Simmons, Daniel; Cools, Kristof; Sewell, Phillip

    2016-11-01

    Time domain electromagnetic simulation tools have the ability to model transient, wide-band applications, and non-linear problems. The Boundary Element Method (BEM) and the Transmission Line Modeling (TLM) method are both well established numerical techniques for simulating time-varying electromagnetic fields. The former surface based method can accurately describe outwardly radiating fields from piecewise uniform objects and efficiently deals with large domains filled with homogeneous media. The latter volume based method can describe inhomogeneous and non-linear media and has been proven to be unconditionally stable. Furthermore, the Unstructured TLM (UTLM) enables modelling of geometrically complex objects by using triangular meshes which removes staircasing and unnecessary extensions of the simulation domain. The hybridization of BEM and UTLM which is described in this paper is named the Boundary Element Unstructured Transmission-line (BEUT) method. It incorporates the advantages of both methods. The theory and derivation of the 2D BEUT method is described in this paper, along with any relevant implementation details. The method is corroborated by studying its correctness and efficiency compared to the traditional UTLM method when applied to complex problems such as the transmission through a system of Luneburg lenses and the modelling of antenna radomes for use in wireless communications.

  8. Simulation of abrasive flow machining process for 2D and 3D mixture models

    NASA Astrophysics Data System (ADS)

    Dash, Rupalika; Maity, Kalipada

    2015-12-01

    Improvement of surface finish and material removal has been quite a challenge in a finishing operation such as abrasive flow machining (AFM). Factors that affect the surface finish and material removal are media viscosity, extrusion pressure, piston velocity, and particle size in abrasive flow machining process. Performing experiments for all the parameters and accurately obtaining an optimized parameter in a short time are difficult to accomplish because the operation requires a precise finish. Computational fluid dynamics (CFD) simulation was employed to accurately determine optimum parameters. In the current work, a 2D model was designed, and the flow analysis, force calculation, and material removal prediction were performed and compared with the available experimental data. Another 3D model for a swaging die finishing using AFM was simulated at different viscosities of the media to study the effects on the controlling parameters. A CFD simulation was performed by using commercially available ANSYS FLUENT. Two phases were considered for the flow analysis, and multiphase mixture model was taken into account. The fluid was considered to be a

  9. X-Point Reconnection from Shear Driving in Kinetic Simulations

    NASA Astrophysics Data System (ADS)

    Black, C.; Antiochos, S. K.; DeVore, C. R.; Germaschewski, K.; Bessho, N.; Karpen, J. T.

    2014-12-01

    The explosive energy release in solar eruptive phenomena such as CMEs/eruptive flares and coronal jets is believed to be due to magnetic reconnection. Magnetic free energy builds up slowly in the corona due to footpoint stressing by the photospheric motions. Along with the free energy, current sheets build up at coronal nulls, which eventually triggers fast reconnection and explosive energy release. This basic scenario has been modeled extensively by MHD simulations and applied to both CMEs/eruptive flares and jets, but the reconnection itself is well-known to be due to kinetic processes. Consequently, it is imperative that shear-driven X-point reconnection be modeled in a fully kinetic system so as to test and guide the MHD results. In MHD simulations, the application of a magnetic-field shear at the system boundary is a trivial matter, but this is definitely not the case for a kinetic system, because the electric currents need to be fully consistent with all the mass motions. We present the first results of reconnection in a 2D X-Point geometry due to a velocity shear driver perpendicular to the plane of reconnection. We compare the results to high-resolution MHD simulations and discuss the implications for coronal activity.

  10. Impact of Phase Change Kinetics on the Mariana Slab Within the Framework of 2-D Mantle Convection

    NASA Astrophysics Data System (ADS)

    Riedel, M. R.; Yoshioka, S.; Torii, Y.

    2014-12-01

    Recent studies of high pressure and high temperature experiments indicate that metastable olivine might persist in a cold core of a slab due to the low rate of reaction of olivine to wadsleyite phase transformation. These experimental results correlate with recent seismological observations that a metastable olivine wedge may survive up to a depth of 630 km in the Mariana slab. To study the problem of a non-equilibrium phase transformation in detail, we developed a 2D Cartesian numerical code which incorporates self-consistently transition kinetic effects into a thermo-mechanical convection model. The kinetics of the 410-km olivine to wadsleyite and the 660-km ringwoodite to Pv+Mw phase transformations, including effects of water content at the 410-km phase boundary and latent heat release (respectively absorption), are taken into account. The results show a positive correlation for some of the controlling parameter with respect to the size of the metastable olivine wedge: A thicker and deeper metastable olivine wedge is obtainable by a higher dip angle, a faster subduction velocity, an older slab age, and/or by less water content of the subducting mantle lithosphere. The effects of latent heat release is enhanced with increasing depth; heating of about 100 °C occurs when olivine transforms into wadsleyite at depths deeper than 550 km. We also attempted to explain the recent seismological observations, by calculating the temperature and phase structures in the Mariana slab. Assuming an age of 150 Myr and a subducting velocity of 10 cm/yr for the Mariana slab, a grain-boundary nucleated reaction for the olivine to wadsleyite transformation and a water content of 700 wt. ppm, the metastable olivine wedge survives to a depth of 630 km, which is in good agreement with the seismological observation and available experimental data. This suggests that the Mariana slab is relatively dry. Furthermore, assuming that depression of the 660-km discontinuity by ~ 20-30 km

  11. Impact of phase change kinetics on the Mariana slab within the framework of 2-D mantle convection

    NASA Astrophysics Data System (ADS)

    Yoshioka, Shoichi; Torii, Yoku; Riedel, Michael R.

    2015-03-01

    Recent high-pressure and high-temperature experiments indicate that metastable olivine might persist in the cold core of a slab due to the low reaction rate of the olivine-wadsleyite phase transformation. Recent seismological observations detected a metastable olivine wedge that survives to a depth of 630 km in the Mariana slab. To consider the problem of non-equilibrium phase transformation, we developed a two-dimensional (2-D) Cartesian numerical code that incorporates the effects of kinetics into a thermal convection model. We consider the kinetics of the 410-km olivine-wadsleyite and the 660-km ringwoodite-Pv + Mw phase transformations, including the effects of water content at the 410-km phase boundary. The latent heat release of the 410-km non-equilibrium phase transformations inside the slab is also considered. The results show positive correlations between some of the controlling parameters and the length of the metastable olivine wedge: the faster the subducting velocity, and the lower the water content, the deeper is the metastable olivine wedge. With increasing depth of phase transformation, the effect of latent heat release is enhanced: heating of, at most, 100 °C occurs if olivine transforms into wadsleyite at a depth of approximately 570 km in our model setting. Temperature increase due to the latent heat released stimulates further phase transformation, resulting in further temperature increase, acting as a positive feedback effect. We also attempt to explain the seismological observations by calculating the temperature and phase structures in the Mariana slab. If we assume that the age of the Mariana slab is 150 Myr, the subduction velocity is 9.5 cm/yr, phase transformation occurs from the grain boundary of the parental phase, and the water content is 250 wt. ppm for a grain size of 1 mm, 300 wt. ppm for one of 5 mm, and 100 wt. ppm for intracrystalline transformation, then the metastable olivine wedge survives to a depth of 630 km, which is in

  12. Radioactive Sediment Transport on Ogaki Dam Reservoir in Fukushima Evacuated Zone: Numerical Simulation Studies by 2-D River Simulation Code

    NASA Astrophysics Data System (ADS)

    Yamada, Susumu; Kitamura, Akihiro; Kurikami, Hiroshi; Machida, Masahiko

    2015-04-01

    Fukushima Daiichi Nuclear Power Plant (FDNPP) accident on March 2011 released significant quantities of radionuclides to atmosphere. The most significant nuclide is radioactive cesium isotopes. Therefore, the movement of the cesium is one of the critical issues for the environmental assessment. Since the cesium is strongly sorbed by soil particles, the cesium transport can be regarded as the sediment transport which is mainly brought about by the aquatic system such as a river and a lake. In this research, our target is the sediment transport on Ogaki dam reservoir which is located in about 16 km northwest from FDNPP. The reservoir is one of the principal irrigation dam reservoirs in Fukushima Prefecture and its upstream river basin was heavily contaminated by radioactivity. We simulate the sediment transport on the reservoir using 2-D river simulation code named Nays2D originally developed by Shimizu et al. (The latest version of Nays2D is available as a code included in iRIC (http://i-ric.org/en/), which is a river flow and riverbed variation analysis software package). In general, a 2-D simulation code requires a huge amount of calculation time. Therefore, we parallelize the code and execute it on a parallel computer. We examine the relationship between the behavior of the sediment transport and the height of the reservoir exit. The simulation result shows that almost all the sand that enter into the reservoir deposit close to the entrance of the reservoir for any height of the exit. The amounts of silt depositing within the reservoir slightly increase by raising the height of the exit. However, that of the clay dramatically increases. Especially, more than half of the clay deposits, if the exit is sufficiently high. These results demonstrate that the water level of the reservoir has a strong influence on the amount of the clay discharged from the reservoir. As a result, we conclude that the tuning of the water level has a possibility for controlling the

  13. Simulation and analysis of solute transport in 2D fracture/pipe networks: the SOLFRAC program.

    PubMed

    Bodin, Jacques; Porel, Gilles; Delay, Fred; Ubertosi, Fabrice; Bernard, Stéphane; de Dreuzy, Jean-Raynald

    2007-01-01

    The Time Domain Random Walk (TDRW) method has been recently developed by Delay and Bodin [Delay, F. and Bodin, J., 2001. Time domain random walk method to simulate transport by advection-dispersion and matrix diffusion in fracture networks. Geophys. Res. Lett., 28(21): 4051-4054.] and Bodin et al. [Bodin, J., Porel, G. and Delay, F., 2003c. Simulation of solute transport in discrete fracture networks using the time domain random walk method. Earth Planet. Sci. Lett., 6566: 1-8.] for simulating solute transport in discrete fracture networks. It is assumed that the fracture network can reasonably be represented by a network of interconnected one-dimensional pipes (i.e. flow channels). Processes accounted for are: (1) advection and hydrodynamic dispersion in the channels, (2) matrix diffusion, (3) diffusion into stagnant zones within the fracture planes, (4) sorption reactions onto the fracture walls and in the matrix, (5) linear decay, and (6) mass sharing at fracture intersections. The TDRW method is handy and very efficient in terms of computation costs since it allows for the one-step calculation of the particle residence time in each bond of the network. This method has been programmed in C++, and efforts have been made to develop an efficient and user-friendly software, called SOLFRAC. This program is freely downloadable at the URL (labo.univ-poitiers.fr/hydrasa/intranet/telechargement.htm). It calculates solute transport into 2D pipe networks, while considering different types of injections and different concepts of local dispersion within each flow channel. Post-simulation analyses are also available, such as the mean velocity or the macroscopic dispersion at the scale of the entire network. The program may be used to evaluate how a given transport mechanism influences the macroscopic transport behaviour of fracture networks. It may also be used, as is the case, e.g., with analytical solutions, to interpret laboratory or field tracer test experiments performed

  14. 2-D Three Fluid Simulation of Upstreaming Ions Above Auroral Precipitation

    NASA Astrophysics Data System (ADS)

    Danielides, M. A.; Lummerzheim, D.; Otto, A.; Stevens, R. J.

    2006-12-01

    The ionosphere is a rich reservoir of charged particles from which a variable fraction is transported to the magnetosphere. An important transport phenomena is the formation of upward ion flow above auroral structure. A primary region of the outflow is not known, but contributions come from polar cap, dayside cusp/cleft region, auroral oval, or even from mid-latitudes. In the past global magnetospheric models and fluid codes were used to simulate large scale ion outflow above, e.g., the polar-cap aurora. However, satellites orbiting at low- altitudes have repeatingly detected localized ion outflow above the auroral oval. Ionosphere-magnetosphere coupling simulations gave first insides into the small-scale dynamics of aurora. The aim of this study is the investigation of coupled plasma and neutral dynamics in smaller scale aurora to explain the generation, structure, and dynamics of vertical ion upstream. We consider auroral electron precipitation at ionospheric heights in a 2-D three fluid ionospheric-magnetospheric coupling code (Otto and Zhu, 2003). Specially we examine the effects of the electron precipitation, heat conduction and heating in field- aligned current through coulomb collisions or turbulence causing: i) electron heating, ii) electron pressure gradients, and iii) upstreaming of ions through a resulting ambipolar electric field. Our first case studies are performed for different boundary conditions and for different auroral electron precipitation parameters (variation in characteristic auroral energy, auroral energy flux and horizontal scale). The results shall clarify how auroral precipitation can drive ions upwards. Finally we discuss the effect of ion drag and the interaction of the upstreaming ions with a stable neutral constituent. Otto, O. and H. Zhu, Fluid plasma simulation of coupled systems: Ionosphere and magnetosphere, Space Plasma Simulation. Edited by J. Buechner, C. Dum, and M. Scholer., Lecture Notes in Physics, vol. 615, p.193

  15. Interaction Between Tropical Convection and its Embedding Environment: An Energetics Analysis of a 2-D Cloud Resolving Simulation

    NASA Technical Reports Server (NTRS)

    Li, Xiaofan; Sui, C.-H.; Lau, K.-M.

    1999-01-01

    The phase relation between the perturbation kinetic energy (K') associated with the tropical convection and the horizontal-mean moist available potential energy (bar-P) associated with environmental conditions is investigated by an energetics analysis of a numerical experiment. This experiment is performed using a 2-D cloud resolving model forced by the TOGA-COARE derived vertical velocity. The imposed upward motion leads to a decrease of bar-P directly through the associated vertical advective cooling, and to an increase of K' directly through cloud related processes, feeding the convection. The maximum K' and its maximum growth rate lags and leads, respectively, the maximum imposed large-scale upward motion by about 1-2 hours, indicating that convection is phase locked with large-scale forcing. The dominant life cycle of the simulated convection is about 9 hours, whereas the time scales of the imposed large-scale forcing are longer than the diurnal cycle. In the convective events, maximum growth of K' leads maximum decay of the perturbation moist available potential energy (P') by about 3 hours through vertical heat transport by perturbation circulation, and perturbation cloud heating. Maximum decay of P' leads maximum decay of bar-P by about one hour through the perturbation radiative, processes, the horizontal-mean cloud heating, and the large-scale vertical advective cooling. Therefore, maximum gain of K' occurs about 4-5 hours before maximum decay of bar-P.

  16. 2D IR spectra of cyanide in water investigated by molecular dynamics simulations

    USGS Publications Warehouse

    Lee, Myung Won; Carr, Joshua K.; Göllner, Michael; Hamm, Peter; Meuwly, Markus

    2013-01-01

    Using classical molecular dynamics simulations, the 2D infrared (IR) spectroscopy of CN− solvated in D2O is investigated. Depending on the force field parametrizations, most of which are based on multipolar interactions for the CN− molecule, the frequency-frequency correlation function and observables computed from it differ. Most notably, models based on multipoles for CN− and TIP3P for water yield quantitatively correct results when compared with experiments. Furthermore, the recent finding that T 1 times are sensitive to the van der Waals ranges on the CN− is confirmed in the present study. For the linear IR spectrum, the best model reproduces the full widths at half maximum almost quantitatively (13.0 cm−1 vs. 14.9 cm−1) if the rotational contribution to the linewidth is included. Without the rotational contribution, the lines are too narrow by about a factor of two, which agrees with Raman and IR experiments. The computed and experimental tilt angles (or nodal slopes) α as a function of the 2D IR waiting time compare favorably with the measured ones and the frequency fluctuation correlation function is invariably found to contain three time scales: a sub-ps, 1 ps, and one on the 10-ps time scale. These time scales are discussed in terms of the structural dynamics of the surrounding solvent and it is found that the longest time scale (≈10 ps) most likely corresponds to solvent exchange between the first and second solvation shell, in agreement with interpretations from nuclear magnetic resonance measurements.

  17. 2D numerical simulation of passive autocatalytic recombiner for hydrogen mitigation

    NASA Astrophysics Data System (ADS)

    Gera, B.; Sharma, P. K.; Singh, R. K.

    2012-04-01

    Resolving hydrogen related safety issues, pertaining to nuclear reactor safety has been an important area of research world over for the past decade. The studies on hydrogen transport behavior and development of hydrogen mitigation systems are still being pursued actively in various research labs, including Bhabha Atomic Research Centre (BARC), in India. The passive autocatalytic recombiner (PAR) is one of such hydrogen mitigating device consisting of catalyst surfaces arranged in an open-ended enclosure. In the plate type recombiner design sheets made of stainless steel and coated with platinum catalyst material are arranged in parallel inside a flow channel. The catalyst elements are exposed to a constant flow of a mixture of air, hydrogen and steam, a catalytic reaction occurs spontaneously at the catalyst surfaces and the heat of reaction produces natural convection flow through the enclosure. Numerical simulation and experiments are required for an in-depth knowledge of such plate type PAR. Specific finite volume based in-house 2D computational fluid dynamics (CFD) code has been developed to model and analyse the working of these recombiners and has been used to simulate one literature quoted experiment. The validation results were in good agreement against literature quoted German REKO experiments. Parametric study has been performed for particular recombiner geometry for various inlet conditions. Salient features of the simplified CFD model developed at BARC and results of the present model calculations are presented in this paper.

  18. Some features of auroral electric fields as seen in 2D numerical simulations

    NASA Technical Reports Server (NTRS)

    Thiemann, H.; Singh, N.; Schunk, R. W.

    1984-01-01

    Results of 2D plasma simulations are presented and related to auroral observations. The formation of V-shaped potentials is studied with a 2 1/2 dimensional electrostatic particle-in-cell code for a magnetized plasma. It is shown that amplitudes for perpendicular electric fields are larger than for parallel electric fields, and for Te less than 100 eV, the amplitudes are comparable to the electric fields associated with the electrostatic shocks observed from the S3-3 satellite. The excitation of electrostatic ion-cyclotron EIC waves which occurs in the region below the parallel potential drop is discussed. In auroral plasmas EIC waves are observed above the V-shaped double layers in association with ion beams and field-aligned currents. The results also show that oppositely directed electric fields in the center and at the edges of the simulation region produce oppositely directed currents. Precipitating auroral ions in association with electron inverted-V events are seen by the DMSP-F6 satellite.

  19. A Comparison of 2D to 3D Hydro Simulations of Asteroid Mitigation by a Strong Surface Explosion

    NASA Astrophysics Data System (ADS)

    Weaver, R.; Dearholdt, W.

    2011-12-01

    Disruption of a potentially hazardous object (PHO) by an energetic surface or subsurface burst is considered as one possible method of impact-hazard mitigation. This technique of employing surface or subsurface explosions has been popularized in the media but is probably one of the lower priority deflection/disruption methods, unless the warning time is short. In all of our current simulation we use realistic RADAR shape models for the initial geometry, not merely spherical objects. The non-sphericity of the geometry is very important in the resultant shock hydrodynamic evolution. This work is a follow-on to previous 2D simulations with the RAGE hydrocode to simulate the imparted momentum as a function of depth-of-burial (DOB) on a non-spherical "rubble pile" composition. Specifically, here, we have started a full 3D simulation of a 1 Mt surface explosion on a porous (~40% porosity) "rubble pile" model in the shape of asteroid 25143 Itokawa. This simulation has progressed far enough to start comparisons between the 2D and 3D runs of this model. There are significant changes in the 3D geometry that reduce the momentum imparted to the asteroid in these RAGE simulations. I will discuss this set of simulations, give some background results from previous 2D simulations and indicate the differences between 2D and 3D simulations.

  20. Transient state kinetics tutorial using the kinetics simulation program, KINSIM.

    PubMed Central

    Wachsstock, D H; Pollard, T D

    1994-01-01

    This article provides an introduction to a computer tutorial on transient state kinetics. The tutorial uses our Macintosh version of the computer program, KINSIM, that calculates the time course of reactions. KINSIM is also available for other popular computers. This program allows even those investigators not mathematically inclined to evaluate the rate constants for the transitions between the intermediates in any reaction mechanism. These rate constants are one of the insights that are essential for understanding how biochemical processes work at the molecular level. The approach is applicable not only to enzyme reactions but also to any other type of process of interest to biophysicists, cell biologists, and molecular biologists in which concentrations change with time. In principle, the same methods could be used to characterize time-dependent, large-scale processes in ecology and evolution. Completion of the tutorial takes students 6-10 h. This investment is rewarded by a deep understanding of the principles of chemical kinetics and familiarity with the tools of kinetics simulation as an approach to solve everyday problems in the laboratory. PMID:7811941

  1. 2-D spectral element simulations of destructive ground shaking in Catania (Italy)

    NASA Astrophysics Data System (ADS)

    Priolo, Enrico

    This study wants to estimate the strong ground motion in the municipal area of Catania (Italy) for a catastrophic earthquake scenario. It is part of a larger research program funded by the National Research Council - National Group for the Defence Against Earthquakes (CNR-GNDT), The Catania Project, devoted to evaluating the seismic risk of a highly urbanised area, such as that of Catania, located in a seismically active region. The reference earthquake simulates the catastrophic event (M 7.2) of 1693. The ground shaking is computed solving the 2-D full-wave equation by the Chebyshev spectral element method (SPEM). Particular emphasis is given to the construction of realistic structural models, also including the finest local detail, obtained from the geophysical, geological and geotechnical data available. Simulations are performed for several sources, to account for both a change in source position and orientation, and the finite extension of the fault along its dip. Synthetic seismograms and peak ground acceleration (PGA) envelopes, calculated at the surface for four transects across the Catania area, constitute the main result of this study which can be used for practical purposes. Simulations show that ground motion is strongly influenced by both source characteristics and crustal structure. We have found that PGA values range between 0.1 g and 0.5 g, although particular site conditions strongly affect these values locally. For example, the frequencies of maximum interest in civil engineering (1.5-4 Hz) are enhanced selectively by a thick portion of surface sediments (i.e., 30-100 m for an average shear wave velocity of 500-600 m/s). An unexpected feature is the appreciable increase of PGA at large epicentral distances, which contradicts classical attenuation relations. All the results are examined through an analysis of the propagating wavefield.

  2. Using high resolution bathymetric lidar data for a Telemac2D simulation

    NASA Astrophysics Data System (ADS)

    Dobler, Wolfgang; Baran, Ramona; Steinbacher, Frank; Ritter, Marcel; Aufleger, Markus

    2014-05-01

    Knowledge about the hydraulic situation in a mountain torrent is relevant to quantify flood risks, to study sediment transport and to assess the waterbodies' ecology. To conduct reliable calculations, high-quality terrain data of riverbeds, riverbanks and floodplains are required. Typically, digital terrain models (DTMs) of floodplains are derived from classical airborne laserscanning (red wavelength) together with terrestrial surveys along riverbeds and riverbanks. Usually, these are restricted to a limited number of cross sections. Terrestrial surveys are required since laser measurement systems cannot penetrate the water column of the observed waterbodies. Consequently, data describing the geometry of riverbeds and bank structures are hardly available at high spatial resolutions and extents, comparable to the airborne-laser scanning derived data for river floodplains. In this study, a newly available, water-penetrating airborne laser system (green wavelength, FFG research project between the University of Innsbruck and Riegl LMS) was used to survey a mountain torrent. Detailed and extensive data (~30 points/m² on topo-bathy side) of the riverbed and the riverbanks were acquired with this single sensor. In order to construct a 2D-Telemac simulation, the point cloud was down-sampled to an appropriate resolution required for the simulation. The creation of the mesh was carried out with the Software HydroVish and imported into Blue Kenue for further boundary treatment. On one hand the calibration of the numerical model was based on a known water discharge-rate and on the other on abundant data points of the water surface. The green laser system demonstrates its great potential for such an analysis. The final results of the numerical simulation show clearly the supremacy of using such a high resolution data basis in contrast to the traditional way of terrestrial surveying of cross sections along riverbeds.

  3. A New Simulation Algorithm Combining Fluid and Kinetic Properties

    NASA Astrophysics Data System (ADS)

    Larson, David; Hewett, Dennis

    2007-11-01

    Complex Particle Kinetics (CPK) [1,2] uses particles with internal degrees of freedom in an effort to simulate the transition between continuum and kinetic dynamics. Recent work [3] has provided a new path towards extending the adaptive particle capabilities of CPK. The resulting algorithm bridges the gap between fluid and kinetic regimes. The method uses an ensemble of macro-particles with a Gaussian spatial profile and a Mawellian velocity distribution to represent particle distributions in phase space. In addition to the standard PIC quantities of location, drift velocity, mass, and charge, the macro-particles also carry width, thermal velocity, and an internal velocity. The particle shape, internal velocity, and drift velocity respond to internal and eternal forces. The particles can contract, expand, rotate, and pass through one another. The algorithm allows arbitrary collisionality and functions effectively in the collision-dominated limit. We will present details of the algorithm as well as the results from several simulations. [1] D. W. Hewett, J. Comp. Phys. 189 (2003). [2] D. J. Larson, J. Comp. Phys. 188 (2003). [3] C. Gauger, et.al., SIAM J. Numer. Anal. 37 (2000).

  4. Kinetic and Conformational Insights of Protein Adsorption onto Montmorillonite Revealed Using in Situ ATR-FTIR/2D-COS.

    PubMed

    Schmidt, Michael P; Martínez, Carmen Enid

    2016-08-01

    Protein adsorption onto clay minerals is a process with wide-ranging impacts on the environmental cycling of nutrients and contaminants. This process is influenced by kinetic and conformational factors that are often challenging to probe in situ. This study represents an in situ attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopic investigation of the adsorption of a model protein (bovine serum albumin (BSA)) onto a clay mineral (montmorillonite) at four concentrations (1.50, 3.75, 7.50, and 15.0 μM) under environmentally relevant conditions. At all concentrations probed, FTIR spectra show that BSA readily adsorbs onto montmorillonite. Adsorption kinetics follow an Elovich model, suggesting that primary limitations on adsorption rates are surface-related heterogeneous energetic restrictions associated with protein rearrangement and lateral protein-protein interaction. BSA adsorption onto montmorillonite fits the Langmuir model, yielding K = 5.97 × 10(5) M(-1). Deconvolution and curve fitting of the amide I band at the end of the adsorption process (∼120 min) shows a large extent of BSA unfolding upon adsorption at 1.50 μM, with extended chains and turns increasing at the expense of α-helices. At higher concentrations/surface coverages, BSA unfolding is less pronounced and a more compact structure is assumed. Two-dimensional correlation spectroscopic (2D-COS) analysis reveals three different pathways corresponding to adsorbed conformations. At 1.50 μM, adsorption increases extended chains, followed by a loss in α-helices and a subsequent increase in turns. At 3.75 μM, extended chains decrease and then aggregated strands increase and side chains decrease, followed by a decrease in turns. With 7.50 and 15.0 μM BSA, the loss of side-chain vibrations is followed by an increase in aggregated strands and a subsequent decrease in turns and extended chains. Overall, the BSA concentration and resultant surface coverage have a profound

  5. 2D fluid simulations of discharges at atmospheric pressure in reactive gas mixtures

    NASA Astrophysics Data System (ADS)

    Bourdon, Anne

    2015-09-01

    Since a few years, low-temperature atmospheric pressure discharges have received a considerable interest as they efficiently produce many reactive chemical species at a low energy cost. This potential is of great interest for a wide range of applications as plasma assisted combustion or biomedical applications. Then, in current simulations of atmospheric pressure discharges, there is the need to take into account detailed kinetic schemes. It is interesting to note that in some conditions, the kinetics of the discharge may play a role on the discharge dynamics itself. To illustrate this, we consider the case of the propagation of He-N2 discharges in long capillary tubes, studied for the development of medical devices for endoscopic applications. Simulation results put forward that the discharge dynamics and structure depend on the amount of N2 in the He-N2 mixture. In particular, as the amount of N2 admixture increases, the discharge propagation velocity in the tube increases, reaches a maximum for about 0 . 1 % of N2 and then decreases, in agreement with experiments. For applications as plasma assisted combustion with nanosecond repetitively pulsed discharges, there is the need to handle the very different timescales of the nanosecond discharge with the much longer (micro to millisecond) timescales of combustion processes. This is challenging from a computational point of view. It is also important to better understand the coupling of the plasma induced chemistry and the gas heating. To illustrate this, we present the simulation of the flame ignition in lean mixtures by a nanosecond pulsed discharge between two point electrodes. In particular, among the different discharge regimes of nanosecond repetitively pulsed discharges, a ``spark'' regime has been put forward in the experiments, with an ultra-fast local heating of the gas. For other discharge regimes, the gas heating is much weaker. We have simulated the nanosecond spark regime and have observed shock waves

  6. Kinetically Relevant Steps and H2/D2 Isotope Effects in Fischer-Tropsch Synthesis on Fe and Co Catalysts

    SciTech Connect

    Ojeda, Manuel; Li, Anwu; Nabar, Rahul P.; Nilekar, Anand U.; Mavrikakis, Manos; Iglesia, Enrique

    2010-11-25

    H2/D2 isotope effects on Fischer-Tropsch synthesis (FTS) rate and selectivity are examined here by combining measured values on Fe and Co at conditions leading to high C5+ yields with theoretical estimates on model Fe(110) and Co(0001) surfaces with high coverages of chemisorbed CO (CO*). Inverse isotope effects (rH/rD < 1) are observed on Co and Fe catalysts as a result of compensating thermodynamic (H2 dissociation to H*; H* addition to CO* species to form HCO*) and kinetic (H* reaction with HCO*) isotope effects. These isotopic effects and their rigorous mechanistic interpretation confirm the prevalence of H-assisted CO dissociation routes on both Fe and Co catalysts, instead of unassisted pathways that would lead to similar rates with H2 and D2 reactants. The small contributions from unassisted pathways to CO conversion rates on Fe are indeed independent of the dihydrogen isotope, as is also the case for the rates of primary reactions that form CO2 as the sole oxygen rejection route in unassisted CO dissociation paths. Isotopic effects on the selectivity to C5+ and CH4 products are small, and D2 leads to a more paraffinic product than does H2, apparently because it leads to preference for chain termination via hydrogen addition over abstraction. These results are consistent with FTS pathways limited by H-assisted CO dissociation on both Fe and Co and illustrate the importance of thermodynamic contributions to inverse isotope effects for reactions involving quasi-equilibrated H2 dissociation and the subsequent addition of H* in hydrogenation catalysis, as illustrated here by theory and experiment for the specific case of CO hydrogenation.

  7. Simulation of bootstrap current in 2D and 3D ideal magnetic fields in tokamaks

    NASA Astrophysics Data System (ADS)

    Raghunathan, M.; Graves, J. P.; Cooper, W. A.; Pedro, M.; Sauter, O.

    2016-09-01

    We aim to simulate the bootstrap current for a MAST-like spherical tokamak using two approaches for magnetic equilibria including externally caused 3D effects such as resonant magnetic perturbations (RMPs), the effect of toroidal ripple, and intrinsic 3D effects such as non-resonant internal kink modes. The first approach relies on known neoclassical coefficients in ideal MHD equilibria, using the Sauter (Sauter et al 1999 Phys. Plasmas 6 2834) expression valid for all collisionalities in axisymmetry, and the second approach being the quasi-analytic Shaing–Callen (Shaing and Callen 1983 Phys. Fluids 26 3315) model in the collisionless regime for 3D. Using the ideal free-boundary magnetohydrodynamic code VMEC, we compute the flux-surface averaged bootstrap current density, with the Sauter and Shaing–Callen expressions for 2D and 3D ideal MHD equilibria including an edge pressure barrier with the application of resonant magnetic perturbations, and equilibria possessing a saturated non-resonant 1/1 internal kink mode with a weak internal pressure barrier. We compare the applicability of the self-consistent iterative model on the 3D applications and discuss the limitations and advantages of each bootstrap current model for each type of equilibrium.

  8. Simulation of bootstrap current in 2D and 3D ideal magnetic fields in tokamaks

    NASA Astrophysics Data System (ADS)

    Raghunathan, M.; Graves, J. P.; Cooper, W. A.; Pedro, M.; Sauter, O.

    2016-09-01

    We aim to simulate the bootstrap current for a MAST-like spherical tokamak using two approaches for magnetic equilibria including externally caused 3D effects such as resonant magnetic perturbations (RMPs), the effect of toroidal ripple, and intrinsic 3D effects such as non-resonant internal kink modes. The first approach relies on known neoclassical coefficients in ideal MHD equilibria, using the Sauter (Sauter et al 1999 Phys. Plasmas 6 2834) expression valid for all collisionalities in axisymmetry, and the second approach being the quasi-analytic Shaing-Callen (Shaing and Callen 1983 Phys. Fluids 26 3315) model in the collisionless regime for 3D. Using the ideal free-boundary magnetohydrodynamic code VMEC, we compute the flux-surface averaged bootstrap current density, with the Sauter and Shaing-Callen expressions for 2D and 3D ideal MHD equilibria including an edge pressure barrier with the application of resonant magnetic perturbations, and equilibria possessing a saturated non-resonant 1/1 internal kink mode with a weak internal pressure barrier. We compare the applicability of the self-consistent iterative model on the 3D applications and discuss the limitations and advantages of each bootstrap current model for each type of equilibrium.

  9. Parallel Implicit Kinetic Simulation with PARSEK

    NASA Astrophysics Data System (ADS)

    Stefano, Markidis; Giovanni, Lapenta

    2004-11-01

    Kinetic plasma simulation is the ultimate tool for plasma analysis. One of the prime tools for kinetic simulation is the particle in cell (PIC) method. The explicit or semi-implicit (i.e. implicit only on the fields) PIC method requires exceedingly small time steps and grid spacing, limited by the necessity to resolve the electron plasma frequency, the Debye length and the speed of light (for fully explicit schemes). A different approach is to consider fully implicit PIC methods where both particles and fields are discretized implicitly. This approach allows radically larger time steps and grid spacing, reducing the cost of a simulation by orders of magnitude while keeping the full kinetic treatment. In our previous work, simulations impossible for the explicit PIC method even on massively parallel computers have been made possible on a single processor machine using the implicit PIC code CELESTE3D [1]. We propose here another quantum leap: PARSEK, a parallel cousin of CELESTE3D, based on the same approach but sporting a radically redesigned software architecture (object oriented C++, where CELESTE3D was structured and written in FORTRAN77/90) and fully parallelized using MPI for both particle and grid communication. [1] G. Lapenta, J.U. Brackbill, W.S. Daughton, Phys. Plasmas, 10, 1577 (2003).

  10. Towards Simulating the Transverse Ising Model in a 2D Array of Trapped Ions

    NASA Astrophysics Data System (ADS)

    Sawyer, Brian

    2013-05-01

    Two-dimensional Coulomb crystals provide a useful platform for large-scale quantum simulation. Penning traps enable confinement of large numbers of ions (>100) and allow for the tunable-range spin-spin interactions demonstrated in linear ion strings, facilitating simulation of quantum magnetism at a scale that is currently intractable on classical computers. We readily confine hundreds of Doppler laser-cooled 9Be+ within a Penning trap, producing a planar array of ions with self-assembled triangular order. The transverse ``drumhead'' modes of our 2D crystal along with the valence electron spin of Be+ serve as a resource for generating spin-motion and spin-spin entanglement. Applying a spin-dependent optical dipole force (ODF) to the ion array, we perform spectroscopy and thermometry of individual drumhead modes. This ODF also allows us to engineer long-range Ising spin couplings of either ferromagnetic or anti-ferromagnetic character whose approximate power-law scaling with inter-ion distance, d, may be varied continuously from 1 /d0 to 1 /d3. An effective transverse magnetic field is applied via microwave radiation at the ~124-GHz spin-flip frequency, and ground states of the effective Ising Hamiltonian may in principle be prepared adiabatically by slowly decreasing this transverse field in the presence of the induced Ising coupling. Long-range anti-ferromagnetic interactions are of particular interest due to their inherent spin frustration and resulting large, near-degenerate manifold of ground states. We acknowledge support from NIST and the DARPA-OLE program.

  11. Icarus: A 2-D Direct Simulation Monte Carlo (DSMC) Code for Multi-Processor Computers

    SciTech Connect

    BARTEL, TIMOTHY J.; PLIMPTON, STEVEN J.; GALLIS, MICHAIL A.

    2001-10-01

    Icarus is a 2D Direct Simulation Monte Carlo (DSMC) code which has been optimized for the parallel computing environment. The code is based on the DSMC method of Bird[11.1] and models from free-molecular to continuum flowfields in either cartesian (x, y) or axisymmetric (z, r) coordinates. Computational particles, representing a given number of molecules or atoms, are tracked as they have collisions with other particles or surfaces. Multiple species, internal energy modes (rotation and vibration), chemistry, and ion transport are modeled. A new trace species methodology for collisions and chemistry is used to obtain statistics for small species concentrations. Gas phase chemistry is modeled using steric factors derived from Arrhenius reaction rates or in a manner similar to continuum modeling. Surface chemistry is modeled with surface reaction probabilities; an optional site density, energy dependent, coverage model is included. Electrons are modeled by either a local charge neutrality assumption or as discrete simulational particles. Ion chemistry is modeled with electron impact chemistry rates and charge exchange reactions. Coulomb collision cross-sections are used instead of Variable Hard Sphere values for ion-ion interactions. The electro-static fields can either be: externally input, a Langmuir-Tonks model or from a Green's Function (Boundary Element) based Poison Solver. Icarus has been used for subsonic to hypersonic, chemically reacting, and plasma flows. The Icarus software package includes the grid generation, parallel processor decomposition, post-processing, and restart software. The commercial graphics package, Tecplot, is used for graphics display. All of the software packages are written in standard Fortran.

  12. Debris Flow Hazard Map Simulation using FLO-2D For Selected Areas in the Philippines

    NASA Astrophysics Data System (ADS)

    Khallil Ferrer, Peter; Llanes, Francesca; dela Resma, Marvee; Realino, Victoriano, II; Obrique, Julius; Ortiz, Iris Jill; Aquino, Dakila; Narod Eco, Rodrigo; Mahar Francisco Lagmay, Alfredo

    2014-05-01

    On December 4, 2012, Super Typhoon Bopha wreaked havoc in the southern region of Mindanao, leaving 1,067 people dead and causing USD 800 million worth of damage. Classified as a Category 5 typhoon by the Joint Typhoon Warning Center (JTWC), Bopha brought intense rainfall and strong winds that triggered landslides and debris flows, particularly in Barangay (village) Andap, New Bataan municipality, in the southern Philippine province of Compostela Valley. The debris flow destroyed school buildings and covered courts and an evacuation center. Compostela Valley also suffered the most casualties of any province: 612 out of a total of 1,067. In light of the disaster in Compostela, measures were immediately devised to improve available geohazard maps to raise public awareness about landslides and debris flows. A debris flow is a very rapid to extremely rapid flow of saturated non-plastic debris in a steep channel. They are generated when heavy rainfall saturates sediments, causing them to flow down river channels within an alluvial fan situated at the base of the slope of a mountain drainage network. Many rural communities in the Philippines, such as Barangay Andap, are situated at the apex of alluvial fans and in the path of potential debris flows. In this study, we conducted simulations of debris flows to assess the risks in inhabited areas throughout the Philippines and validated the results in the field, focusing on the provinces of Pangasinan and Aurora as primary examples. Watersheds that drain in an alluvial fan using a 10-m resolution Synthetic Aperture Radar (SAR)-derived Digital Elevation Model (DEM) was first delineated, and then a 1 in 100-year rain return rainfall scenario for the watershed was used to simulate debris flows using FLO-2D, a flood-routing software. The resulting simulations were used to generate debris flow hazard maps which are consistent with danger zones in alluvial fans delineated previously from satellite imagery and available DEMs. The

  13. Large-scale kinetic simulation of the magnetosphere

    NASA Astrophysics Data System (ADS)

    Palmroth, Minna; Hoilijoki, Sanni; Pfau-Kempf, Yann; Hietala, Heli; Nishimura, Toshi; Angelopoulos, Vassilis; Pulkkinen, Tuija; Ganse, Urs; von Alfthan, Sebastian; Vainio, Rami

    2016-04-01

    Vlasiator is a newly developed, global hybrid-Vlasov simulation, which solves the six-dimensional phase space utilising the Vlasov equation for protons, while electrons are a charge-neutralising fluid. The outcome of the simulation is a global reproduction of ion-scale physics. Vlasiator produces the ion distribution functions and the related kinetic physics in unprecedented detail, in the global scale magnetospheric scale with the resolution required by kinetic physics. Here, we review the recent progress made in the Vlasiator development, highlight newest physical findings, and look forward to future challenges by presenting our upcoming new project awarded by the European Research Council. Specifically, we investigate the dayside-nightside coupling of the magnetospheric dynamics. Here, we run Vlasiator in the 5-dimensional (5D) setup, where the ordinary space is presented in the 2D noon-midnight meridional plane, embedding in each grid cell the 3D velocity space. The simulation is during steady southward interplanetary magnetic field. We observe dayside reconnection and the resulting 2D representations of flux transfer events (FTE). In the nightside, the plasma sheet first shows slight density enhancements moving slowly earthward. Second, the tailward side of the dipolar field stretches. Strong reconnection initiates first in the near-Earth region, forming a tailward-moving magnetic island that cannibalises other islands forming further down the tail, increasing the island's volume and complexity. After this, several reconnection lines are formed again in the near-Earth region, resulting in several magnetic islands. We investigate this substorm process holistically as a result of dayside-nightside coupling. In particular, we concentrate on the role of the FTE's in the magnetospheric dynamics.

  14. Simulated KWAJEX Convective Systems Using a 2D and 3D Cloud Resolving Model and Their Comparisons with Radar Observations

    NASA Technical Reports Server (NTRS)

    Shie, Chung-Lin; Tao, Wei-Kuo; Simpson, Joanne

    2003-01-01

    The 1999 Kwajalein Atoll field experiment (KWAJEX), one of several major TRMM (Tropical Rainfall Measuring Mission) field experiments, has successfully obtained a wealth of information and observation data on tropical convective systems over the western Central Pacific region. In this paper, clouds and convective systems that developed during three active periods (Aug 7-12, Aug 17-21, and Aug 29-Sep 13) around Kwajalein Atoll site are simulated using both 2D and 3D Goddard Cumulus Ensemble (GCE) models. Based on numerical results, the clouds and cloud systems are generally unorganized and short lived. These features are validated by radar observations that support the model results. Both the 2D and 3D simulated rainfall amounts and their stratiform contribution as well as the heat, water vapor, and moist static energy budgets are examined for the three convective episodes. Rainfall amounts are quantitatively similar between the two simulations, but the stratiform contribution is considerably larger in the 2D simulation. Regardless of dimension, fo all three cases, the large-scale forcing and net condensation are the two major physical processes that account for the evolution of the budgets with surface latent heat flux and net radiation solar and long-wave radiation)being secondary processes. Quantitative budget differences between 2D and 3D as well as between various episodes will be detailed.Morover, simulated radar signatures and Q1/Q2 fields from the three simulations are compared to each other and with radar and sounding observations.

  15. Kinetic Vlasov simulations of collisionless magnetic reconnection

    SciTech Connect

    Schmitz, H.; Grauer, R.

    2006-09-15

    A fully kinetic Vlasov simulation of the Geospace Environment Modeling Magnetic Reconnection Challenge is presented. Good agreement is found with previous kinetic simulations using particle in cell (PIC) codes, confirming both the PIC and the Vlasov code. In the latter the complete distribution functions f{sub k} (k=i,e) are discretized on a numerical grid in phase space. In contrast to PIC simulations, the Vlasov code does not suffer from numerical noise and allows a more detailed investigation of the distribution functions. The role of the different contributions of Ohm's law are compared by calculating each of the terms from the moments of the f{sub k}. The important role of the off-diagonal elements of the electron pressure tensor could be confirmed. The inductive electric field at the X line is found to be dominated by the nongyrotropic electron pressure, while the bulk electron inertia is of minor importance. Detailed analysis of the electron distribution function within the diffusion region reveals the kinetic origin of the nongyrotropic terms.

  16. Kinetic Simulations of Ion Beam Neutralization

    SciTech Connect

    Wang, Joseph

    2010-05-21

    Ion beam emission/neutralization is one of the most fundamental problems in spacecraft plasma interactions and electric propulsion. Although ion beam neutralization is readily achieved in experiments, the understanding of the underlying physical process remains at a rather primitive level. No theoretical or simulation models have convincingly explained the detailed neutralization mechanism, and no conclusions have been reached. This paper presents a fully kinetic simulation of ion beam neutralization and plasma beam propagation and discusses the physics of electron-ion coupling and the resulting propagation of a neutralized mesothermal plasma.

  17. Numerical Simulation of Supersonic Compression Corners and Hypersonic Inlet Flows Using the RPLUS2D Code

    NASA Technical Reports Server (NTRS)

    Kapoor, Kamlesh; Anderson, Bernhard H.; Shaw, Robert J.

    1994-01-01

    A two-dimensional computational code, PRLUS2D, which was developed for the reactive propulsive flows of ramjets and scramjets, was validated for two-dimensional shock-wave/turbulent-boundary-layer interactions. The problem of compression corners at supersonic speeds was solved using the RPLUS2D code. To validate the RPLUS2D code for hypersonic speeds, it was applied to a realistic hypersonic inlet geometry. Both the Baldwin-Lomax and the Chien two-equation turbulence models were used. Computational results showed that the RPLUS2D code compared very well with experimentally obtained data for supersonic compression corner flows, except in the case of large separated flows resulting from the interactions between the shock wave and turbulent boundary layer. The computational results compared well with the experiment results in a hypersonic NASA P8 inlet case, with the Chien two-equation turbulence model performing better than the Baldwin-Lomax model.

  18. Stability and accuracy of 3D neutron transport simulations using the 2D/1D method in MPACT

    DOE PAGES

    Collins, Benjamin; Stimpson, Shane; Kelley, Blake W.; Young, Mitchell T. H.; Kochunas, Brendan; Graham, Aaron; Larsen, Edward W.; Downar, Thomas; Godfrey, Andrew

    2016-08-25

    We derived a consistent “2D/1D” neutron transport method from the 3D Boltzmann transport equation, to calculate fuel-pin-resolved neutron fluxes for realistic full-core Pressurized Water Reactor (PWR) problems. The 2D/1D method employs the Method of Characteristics to discretize the radial variables and a lower order transport solution to discretize the axial variable. Our paper describes the theory of the 2D/1D method and its implementation in the MPACT code, which has become the whole-core deterministic neutron transport solver for the Consortium for Advanced Simulations of Light Water Reactors (CASL) core simulator VERA-CS. We also performed several applications on both leadership-class and industry-classmore » computing clusters. Results are presented for whole-core solutions of the Watts Bar Nuclear Power Station Unit 1 and compared to both continuous-energy Monte Carlo results and plant data.« less

  19. Computer simulation of grain growth kinetics with solute drag

    SciTech Connect

    Fan, D.; Chen, S.P.; Chen, L.

    1999-03-01

    The effects of solute drag on the grain growth kinetics were studied in two-dimensional (2D) computer simulations by using a diffuse-interface field model. It is shown that, in the low velocity/low driving force regime, the velocity of a grain boundary motion departs from a linear relation with driving force (curvature) with solute drag. The nonlinear relation of migration velocity and driving force comes from the dependence of grain boundary energy and width on the curvature. The growth exponent {ital m} of power growth law for a polycrystalline system is affected by the segregation of solutes to grain boundaries. With the solute drag, the growth exponent {ital m} can take any value between 2 and 3, depending on the ratio of lattice diffusion to grain boundary mobility. The grain size and topological distributions are unaffected by solute drag, which are the same as those in a pure system. {copyright} {ital 1999 Materials Research Society.}

  20. Computer Simulation of Grain Growth Kinetics with Solute Drag

    SciTech Connect

    Chen, L.; Chen, S.P.; Fan, D.

    1998-12-23

    The effects of solute dragon grain growth kinetics were studied in two dimensional (2-D) computer simulations by using a diffuse-interface field model. It is shown that, in the low velocity / low driving force regime, the velocity of a grain boundary motion departs from a linear relation with driving force (curvature) with solute drag. The nonlinear relation of migration velocity and driving force comes from the dependence of grain boundary energy and width on the curvature. The growth exponent m of power growth law for a polycrystalline system is affected by the segregation of solutes to grain boundaries. With the solute drag, the growth exponent m can take any value between 2 and 3 depending on the ratio of lattice diffusion to grain boundary mobility. The grain size and topological distributions are unaffected by solute drag, which are the same as those in a pure system.

  1. 2-D Numerical Simulation of Eruption Clouds : Effects of Turbulent Mixing between Eruption Cloud and Air

    NASA Astrophysics Data System (ADS)

    Suzuki, Y.; KOYAGUCHI, T.; OGAWA, M.; Hachisu, I.

    2001-05-01

    Mixing of eruption cloud and air is one of the most important processes for eruption cloud dynamics. The critical condition of eruption types (eruption column or pyroclastic flow) depends on efficiency of mixing of eruption cloud and the ambient air. However, in most of the previous models (e.g., Sparks,1986; Woods, 1988), the rate of mixing between cloud and air is taken into account by introducing empirical parameters such as entrainment coefficient or turbulent diffusion coefficient. We developed a numerical model of 2-D (axisymmetrical) eruption columns in order to simulate the turbulent mixing between eruption column and air. We calculated the motion of an eruption column from a circular vent on the flat surface of the earth. Supposing that relative velocity of gas and ash particles is sufficiently small, we can treat eruption cloud as a single gas. Equation of state (EOS) for the mixture of the magmatic component (i.e. volcanic gas plus pyroclasts) and air can be expressed by EOS for an ideal gas, because volume fraction of the gas phase is very large. The density change as a function of mixing ratio between air and the magmatic component has a strong non-linear feature, because the density of the mixture drastically decreases as entrained air expands by heating. This non-linear feature can be reproduced by changing the gas constant and the ratio of specific heat in EOS for ideal gases; the molecular weight increases and the ratio of specific heat approaches 1 as the magmatic component increases. It is assumed that the dynamics of eruption column follows the Euler equation, so that no viscous effect except for the numerical viscosity is taken into account. Roe scheme (a general TVD scheme for compressible flow) is used in order to simulate the generation of shock waves inside and around the eruption column. The results show that many vortexes are generated around the boundary between eruption cloud and air, which results in violent mixing. When the size of

  2. FLAC/SPECFEM2D coupled numerical simulation of wavefields near excavation boundaries in underground mines

    NASA Astrophysics Data System (ADS)

    Wang, X.; Cai, M.

    2016-11-01

    A nonlinear velocity model that considers the influence of confinement and rock mass failure on wave velocity is developed. A numerical method, which couples FLAC and SPECFEM2D, is developed for ground motion modeling near excavation boundaries in underground mines. The motivation of developing the FLAC/SPECFEM2D coupled approach is to take merits of each code, such as the stress analysis capability in FLAC and the powerful wave propagation analysis capability in SPECFEM2D. Because stress redistribution and failure of the rock mass around an excavation are considered, realistic non-uniform velocity fields for the SPECFEM2D model can be obtained, and this is a notable feature of this study. Very large differences in wavefields and ground motion are observed between the results from the non-uniform and the uniform velocity models. If the non-uniform velocity model is used, the ground motion around a stope can be amplified up to five times larger than that given by the design scaling law. If a uniform velocity model is used, the amplification factor is only about three. Using the FLAC/SPECFEM2D coupled modeling approach, accurate velocity models can be constructed and this in turn will assist in predicting ground motions accurately around underground excavations.

  3. Residue-Specific Structural Kinetics of Proteins through the Union of Isotope Labeling, Mid-IR Pulse Shaping, and Coherent 2D IR Spectroscopy

    PubMed Central

    Middleton, Chris T.; Woys, Ann Marie; Mukherjee, Sudipta S.; Zanni, Martin T.

    2010-01-01

    We describe a methodology for studying protein kinetics using a rapid-scan technology for collecting 2D IR spectra. In conjunction with isotope labeling, 2D IR spectroscopy is able to probe the secondary structure and environment of individual residues in polypeptides and proteins. It is particularly useful for membrane and aggregate proteins. Our rapid-scan technology relies on a mid-IR pulse shaper that computer generates the pulse shapes, much like in an NMR spectrometer. With this device, data collection is faster, easier, and more accurate. We describe our 2D IR spectrometer, as well as protocols for 13C=18O isotope labeling, and then illustrate the technique with an application to the aggregation of the human islet amyloid polypeptide form type 2 diabetes. PMID:20472067

  4. Origin of energetic ions observed in the terrestrial ion foreshock : 2D full-particle simulations

    NASA Astrophysics Data System (ADS)

    Savoini, Philippe; Lembege, bertrand

    2016-04-01

    Collisionless shocks are well-known structures in astrophysical environments which dissipate bulk flow kinetic energy and accelerate large fraction of particle. Spacecrafts have firmly established the existence of the so-called terrestrial foreshock region magnetically connected to the shock and filled by two distinct populations in the quasi-perpendicular shock region (i.e. for 45r{ } ≤ quad θ Bn quad ≤ 90r{ }, where θ Bn is the angle between the shock normal and the upstream magnetic field) : (i) the field-aligned ion beams or `` FAB '' characterized by a gyrotropic distributionsout{,} and (ii) the gyro-phase bunched ions or `` GPB '' characterized by a NON gyrotropic distribution. The present work is based on the use of two dimensional PIC simulation of a curved shock and associated foreshock region where full curvature effects, time of flight effects and both electrons and ions dynamics are fully described by a self consistent approach. Our previous analysis (Savoini et Lembège, 2015) has evidenced that these two types of backstreaming populations can originate from the shock front itself without invoking any local diffusion by ion beam instabilities. Present results are focussed on individual ion trajectories and evidence that "FAB" population is injected into the foreshock mainly along the shock front whereas the "GPB" population penetrates more deeply the shock front. Such differences explain why the "FAB" population loses their gyro-phase coherency and become gyrotropic which is not the case for the "GPB". The impact of these different injection features on the energy gain for each ion population will be presented in détails. Savoini, P. and B. Lembège (2015), `` Production of nongyrotropic and gyrotropic backstreaming ion distributions in the quasi-perpendicular ion foreshock région '', J. Geophys. Res., 120, pp 7154-7171, doi = 10.1002/2015JA021018.

  5. 2-D and 3-D numerical simulation of a supersonic inlet flowfield

    NASA Astrophysics Data System (ADS)

    Enomoto, Shunji; Arakawa, Chuichi

    The 2-D and 3-D steady, Reynolds-averaged Navier-Stokes equations were numerically solved for the flowfields in an experimentally tested inlet model with bleed through a cavity. In the 2-D analysis, a normal shock was located at diffuser inlet instead of the position below the cavity. The normal shock in the middle of the diffuser caused a massive separation of the boundary layer and a large total pressure loss. In the 3-D analysis, the shock wave was distorted by the side wall boundary layer separation, and the complex flow structure was established. The result of the 3-D analysis agreed well with the experiment.

  6. Kinetic Simulations of Dense Plasma Focus Breakdown

    NASA Astrophysics Data System (ADS)

    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.

  7. Comparison of 2-D model simulations of ozone and nitrous oxide at high latitudes with stratospheric measurements

    NASA Technical Reports Server (NTRS)

    Proffitt, M. H.; Solomon, S.; Loewenstein, M.

    1992-01-01

    A linear reference relationship between O3 and N2O has been used to estimate polar winter O3 loss from aircraft data taken in the lower stratosphere. Here, this relationship is evaluated at high latitudes by comparing it with a 2D model simulation and with NIMBUS 7 satellite measurements. Although comparisons with satellite measurements are limited to January through May, the model simulations are compared during other seasons. The model simulations and the satellite data are found to be consistent with the winter O3 loss analysis. It is shown that such analyses are likely to be inappropriate during other seasons.

  8. Justification for a 2D versus 3D fingertip finite element model during static contact simulations.

    PubMed

    Harih, Gregor; Tada, Mitsunori; Dolšak, Bojan

    2016-10-01

    The biomechanical response of a human hand during contact with various products has not been investigated in details yet. It has been shown that excessive contact pressure on the soft tissue can result in discomfort, pain and also cumulative traumatic disorders. This manuscript explores the benefits and limitations of a simplified two-dimensional vs. an anatomically correct three-dimensional finite element model of a human fingertip. Most authors still use 2D FE fingertip models due to their simplicity and reduced computational costs. However we show that an anatomically correct 3D FE fingertip model can provide additional insight into the biomechanical behaviour. The use of 2D fingertip FE models is justified when observing peak contact pressure values as well as displacement during the contact for the given studied cross-section. On the other hand, an anatomically correct 3D FE fingertip model provides a contact pressure distribution, which reflects the fingertip's anatomy.

  9. Simulation of multi-steps thermal transition in 2D spin-crossover nanoparticles

    NASA Astrophysics Data System (ADS)

    Jureschi, Catalin-Maricel; Pottier, Benjamin-Louis; Linares, Jorge; Richard Dahoo, Pierre; Alayli, Yasser; Rotaru, Aurelian

    2016-04-01

    We have used an Ising like model to study the thermal behavior of a 2D spin crossover (SCO) system embedded in a matrix. The interaction parameter between edge SCO molecules and its local environment was included in the standard Ising like model as an additional term. The influence of the system's size and the ratio between the number of edge molecules and the other molecules were also discussed.

  10. EDGE2D Simulations of JET{sup 13}C Migration Experiments

    SciTech Connect

    J.D. Strachan; J.P. Coad; G. Corrigan; G.F. Matthews; J. Spence

    2004-06-16

    Material migration has received renewed interest due to tritium retention associated with carbon transport to remote vessel locations. Those results influence the desirability of carbon usage on ITER. Subsequently, additional experiments have been performed, including tracer experiments attempting to identify material migration from specific locations. In this paper, EDGE2D models a well-diagnosed JET{sup 13}C tracer migration experiment. The role of SOL flows upon the migration patterns is identified.

  11. Development and validation of a modelling framework for simulating 2D-mammography and breast tomosynthesis images

    NASA Astrophysics Data System (ADS)

    Elangovan, Premkumar; Warren, Lucy M.; Mackenzie, Alistair; Rashidnasab, Alaleh; Diaz, Oliver; Dance, David R.; Young, Kenneth C.; Bosmans, Hilde; Strudley, Celia J.; Wells, Kevin

    2014-08-01

    Planar 2D x-ray mammography is generally accepted as the preferred screening technique used for breast cancer detection. Recently, digital breast tomosynthesis (DBT) has been introduced to overcome some of the inherent limitations of conventional planar imaging, and future technological enhancements are expected to result in the introduction of further innovative modalities. However, it is crucial to understand the impact of any new imaging technology or methodology on cancer detection rates and patient recall. Any such assessment conventionally requires large scale clinical trials demanding significant investment in time and resources. The concept of virtual clinical trials and virtual performance assessment may offer a viable alternative to this approach. However, virtual approaches require a collection of specialized modelling tools which can be used to emulate the image acquisition process and simulate images of a quality indistinguishable from their real clinical counterparts. In this paper, we present two image simulation chains constructed using modelling tools that can be used for the evaluation of 2D-mammography and DBT systems. We validate both approaches by comparing simulated images with real images acquired using the system being simulated. A comparison of the contrast-to-noise ratios and image blurring for real and simulated images of test objects shows good agreement ( < 9% error). This suggests that our simulation approach is a promising alternative to conventional physical performance assessment followed by large scale clinical trials.

  12. Development and validation of a modelling framework for simulating 2D-mammography and breast tomosynthesis images.

    PubMed

    Elangovan, Premkumar; Warren, Lucy M; Mackenzie, Alistair; Rashidnasab, Alaleh; Diaz, Oliver; Dance, David R; Young, Kenneth C; Bosmans, Hilde; Strudley, Celia J; Wells, Kevin

    2014-08-01

    Planar 2D x-ray mammography is generally accepted as the preferred screening technique used for breast cancer detection. Recently, digital breast tomosynthesis (DBT) has been introduced to overcome some of the inherent limitations of conventional planar imaging, and future technological enhancements are expected to result in the introduction of further innovative modalities. However, it is crucial to understand the impact of any new imaging technology or methodology on cancer detection rates and patient recall. Any such assessment conventionally requires large scale clinical trials demanding significant investment in time and resources. The concept of virtual clinical trials and virtual performance assessment may offer a viable alternative to this approach. However, virtual approaches require a collection of specialized modelling tools which can be used to emulate the image acquisition process and simulate images of a quality indistinguishable from their real clinical counterparts. In this paper, we present two image simulation chains constructed using modelling tools that can be used for the evaluation of 2D-mammography and DBT systems. We validate both approaches by comparing simulated images with real images acquired using the system being simulated. A comparison of the contrast-to-noise ratios and image blurring for real and simulated images of test objects shows good agreement ( < 9% error). This suggests that our simulation approach is a promising alternative to conventional physical performance assessment followed by large scale clinical trials.

  13. 2D and 3D Eulerian Simulations of the Dynamics and Gas and Aerosol Chemistry of a Young Biomass Burning Smoke Plume from a Savannah Fire

    NASA Astrophysics Data System (ADS)

    Alvarado, M. J.; Prinn, R. G.

    2007-12-01

    The growth of aerosol particles and production of ozone in young smoke plumes is the result of a complex interaction between the mean flow in the smoke plume, turbulent diffusion, gas-phase oxidation, coagulation, and mass transfer between phases. Models allow us to separate the effects of these processes and predict their impact on the global environment. We present the results of two and three-dimensional Eulerian simulations of the dynamics and chemistry of the smoke plume formed by the Timbavati savannah fire studied during SAFARI 2000 (Hobbs et al., 2003, JGR, doi:10.1029/2002JD002352). The dynamical model is an extension of an Eulerian cloud-resolving model that has previously been used to study the role of deep convective clouds on tropospheric chemistry (Wang and Prinn, 2000, JGR, 105(D17) 22,269-22,297). The model includes a source of sensible heat, gases, and particles at the surface to simulate the savannah fire. The new gas and aerosol chemistry model includes heterogeneous chemistry, kinetic mass transfer, coagulation and the formation of secondary organic and inorganic aerosol. Photolysis rates are calculated based on the solution of the radiative transfer equation within the plume, including the scattering and absorption of radiation by the smoke aerosols. Our preliminary 2D Eulerian results using standard chemistry and UV fluxes show that the model can simulate the lower but not the higher levels of O3 observed. Also, the simulated 2D O3 field shows a wave-like pattern in the downwind direction, even though the emissions from the fire are held constant. This suggests that plume heterogeneity in the downwind direction may account for some of the observed variability in O3. We will present results of runs incorporating higher resolution calculation of photolysis rates, heterogeneous HONO formation, and gas phase reactions involving the uncharacterized organic compounds observed in the gas phase of the Timbavati plume in order to better simulate these

  14. Carbon monoxide kinetics following simulated cigarette smoking

    SciTech Connect

    Karnik, A.S.; Coin, E.J.

    1980-05-01

    Carbon monoxide kinetics were measured in the blood (% carboxyhemoglobin) and alveolar phase (ppM carbon monoxide) after simulated cigarette smoking. Cigarette smoking was siumlated using the same amount of carbon monoxide that 2R1F cigarettes manufactured by the Tobacco Research Institute would contain. Ten boluses of air containing carbon monoxide equivalent to smoking one cigarette were inhaled by six healthy nonsmoker volunteers. Carbon monoxide in the air phase was measured by an Ecolyzer and carboxyhemoglobin was measured by a CO-Oximeter. The mean rise in alveolar carbon monoxide immediately and 20 min after inhaling the last bolus was 3.3 and 3.1 ppM, respectively (p<.005). The mean rise in carboxyhemoglobin immediately and 20 min after inhalation of the last bolus was 0.8 and 0.5% respectively (P<.005). The changes in carboxyhemoglobin were found to be similar to changes that occur when one cigarette is actually smoked.

  15. Multi-layered coarse grid modelling in 2D urban flood simulations

    NASA Astrophysics Data System (ADS)

    Chen, Albert S.; Evans, Barry; Djordjević, Slobodan; Savić, Dragan A.

    2012-11-01

    SummaryRegular grids are commonly used in 2D flood modelling due to wide availability of terrain models and low pre-processing required for input preparation. Despite advances in both computing software and hardware, high resolution flood modelling remains computationally demanding when applied to a large study area when the available time and resources are limited. Traditional grid coarsening approach may reduce not only the computing demands, but also the accuracy of results due to the loss of detailed information. To keep key features that affect flow propagation within coarse grid, the approach proposed and tested in this paper adopts multiple layers in flood modelling to reflect individual flow paths separated by buildings within a coarse grid cell. The cell in each layer has its own parameters (elevation, roughness, building coverage ratio, and conveyance reduction factors) to describe itself and the conditions at boundaries with neighbourhood cells. Results of tests on the synthetic case study and the real world urban area show that the proposed multi-layered approach greatly improves the accuracy of coarse grid modelling with an insignificant additional computing cost. The proposed approach has been tested in conjunction with the UIM model by taking the high resolution results as the benchmark. The implementation of the proposed multi-layered methodology to any regular grid based 2D model would be straightforward.

  16. Enhanced job control language procedures for the SIMSYS2D two-dimensional water-quality simulation system

    USGS Publications Warehouse

    Karavitis, G.A.

    1984-01-01

    The SIMSYS2D two-dimensional water-quality simulation system is a large-scale digital modeling software system used to simulate flow and transport of solutes in freshwater and estuarine environments. Due to the size, processing requirements, and complexity of the system, there is a need to easily move the system and its associated files between computer sites when required. A series of job control language (JCL) procedures was written to allow transferability between IBM and IBM-compatible computers. (USGS)

  17. SEM simulation for 2D and 3D inspection metrology and defect review

    NASA Astrophysics Data System (ADS)

    Levi, Shimon; Schwartsband, Ishai; Khristo, Sergey; Ivanchenko, Yan; Adan, Ofer

    2014-03-01

    Advanced SEM simulation has become a key element in the ability of SEM inspection, metrology and defect review to meet the challenges of advanced technologies. It grants additional capabilities to the end user, such as 3D height measurements, accurate virtual metrology, and supports Design Based Metrology to bridge the gap between design layout and SEM image. In this paper we present SEM simulations capabilities, which take into consideration all parts of the SEM physical and electronic path, interaction between Electron beam and material, multi perspective SEM imaging and shadowing derived from proximity effects caused by the interaction of the Secondary Electrons signal with neighboring pattern edges. Optimizing trade-off between simulation accuracy, calibration procedures and computational complexity, the simulation is running in real-time with minimum impact on throughput. Experiment results demonstrate Height measurement capacities, and CAD based simulated pattern is compared with SEM image to evaluate simulated pattern fidelity.

  18. Simulation of Ultra-Small MOSFETs Using a 2-D Quantum-Corrected Drift-Diffusion Model

    NASA Technical Reports Server (NTRS)

    Biegal, Bryan A.; Rafferty, Connor S.; Yu, Zhiping; Ancona, Mario G.; Dutton, Robert W.; Saini, Subhash (Technical Monitor)

    1998-01-01

    The continued down-scaling of electronic devices, in particular the commercially dominant MOSFET, will force a fundamental change in the process of new electronics technology development in the next five to ten years. The cost of developing new technology generations is soaring along with the price of new fabrication facilities, even as competitive pressure intensifies to bring this new technology to market faster than ever before. To reduce cost and time to market, device simulation must become a more fundamental, indeed dominant, part of the technology development cycle. In order to produce these benefits, simulation accuracy must improve markedly. At the same time, device physics will become more complex, with the rapid increase in various small-geometry and quantum effects. This work describes both an approach to device simulator development and a physical model which advance the effort to meet the tremendous electronic device simulation challenge described above. The device simulation approach is to specify the physical model at a high level to a general-purpose (but highly efficient) partial differential equation solver (in this case PROPHET, developed by Lucent Technologies), which then simulates the model in 1-D, 2-D, or 3-D for a specified device and test regime. This approach allows for the rapid investigation of a wide range of device models and effects, which is certainly essential for device simulation to catch up with, and then stay ahead of, electronic device technology of the present and future. The physical device model used in this work is the density-gradient (DG) quantum correction to the drift-diffusion model [Ancona, Phys. Rev. B 35(5), 7959 (1987)]. This model adds tunneling and quantum smoothing of carrier density profiles to the drift-diffusion model. We used the DG model in 1-D and 2-D (for the first time) to simulate both bipolar and unipolar devices. Simulations of heavily-doped, short-base diodes indicated that the DG quantum

  19. Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals.

    PubMed

    Katz, G; Zybin, S; Goddard, W A; Zeiri, Y; Kosloff, R

    2014-03-01

    A direct molecular dynamics simulation of the THz spectrum of a molecular crystal is presented. A time-dependent electric field is added to a molecular dynamics simulation of a crystal slab. The absorption spectrum is composed from the energy dissipated calculated from a series of applied pulses characterized by a carrier frequency. The spectrum of crystalline cyclotrimethylenetrinitramine (RDX) and triacetone triperoxide (TATP) were simulated with the ReaxFF force field. The proposed direct method avoids the linear response and harmonic approximations. A multidimensional extension of the spectroscopy is suggested and simulated based on the nonlinear response to a single polarized pulse of radiation in the perpendicular polarization direction. PMID:26274066

  20. Fast 2D fluid-analytical simulation of ion energy distributions and electromagnetic effects in multi-frequency capacitive discharges

    NASA Astrophysics Data System (ADS)

    Kawamura, E.; Lieberman, M. A.; Graves, D. B.

    2014-12-01

    A fast 2D axisymmetric fluid-analytical plasma reactor model using the finite elements simulation tool COMSOL is interfaced with a 1D particle-in-cell (PIC) code to study ion energy distributions (IEDs) in multi-frequency capacitive argon discharges. A bulk fluid plasma model, which solves the time-dependent plasma fluid equations for the ion continuity and electron energy balance, is coupled with an analytical sheath model, which solves for the sheath parameters. The time-independent Helmholtz equation is used to solve for the fields and a gas flow model solves for the steady-state pressure, temperature and velocity of the neutrals. The results of the fluid-analytical model are used as inputs to a PIC simulation of the sheath region of the discharge to obtain the IEDs at the target electrode. Each 2D fluid-analytical-PIC simulation on a moderate 2.2 GHz CPU workstation with 8 GB of memory took about 15-20 min. The multi-frequency 2D fluid-analytical model was compared to 1D PIC simulations of a symmetric parallel-plate discharge, showing good agreement. We also conducted fluid-analytical simulations of a multi-frequency argon capacitively coupled plasma (CCP) with a typical asymmetric reactor geometry at 2/60/162 MHz. The low frequency 2 MHz power controlled the sheath width and sheath voltage while the high frequencies controlled the plasma production. A standing wave was observable at the highest frequency of 162 MHz. We noticed that adding 2 MHz power to a 60 MHz discharge or 162 MHz to a dual frequency 2 MHz/60 MHz discharge can enhance the plasma uniformity. We found that multiple frequencies were not only useful for controlling IEDs but also plasma uniformity in CCP reactors.

  1. Numerical Simulations of 2-D Phase-Field Model with Convection

    NASA Astrophysics Data System (ADS)

    Xu, Ying; McDonough, J. M.; Tagavi, K. A.

    2003-11-01

    We present a 2-D isotropic phase-field model with convection induced by a flow field applied to freezing into a supercooled melt of pure substance, nickle. Numerical procedures and details of numerical parameters employed are provided, and the convergence of the numerical method is demonstrated by conducting grid-function convergence tests. Dendrite structures, temperature fields, pressure fields, streamlines and velocity vector fields are presented at several different times during the dendrite growth process. Comparisons of dendrites and temperature fields with and without convection indicate that the flow field has a significant effect on the growth rate of the dendrites; in particular, it inhibits the growth. In addition, the flow field influences the dendritic structural morphologies and thickness of the interface. Moreover, the dendrites behave as a solid body in the flow leading to stagnation points and other interesting flow features.

  2. 2D Quantum Simulation of MOSFET Using the Non Equilibrium Green's Function Method

    NASA Technical Reports Server (NTRS)

    Svizhenko, Alexel; Anantram, M. P.; Govindan, T. R.; Yan, Jerry (Technical Monitor)

    2000-01-01

    The objectives this viewgraph presentation summarizes include: (1) the development of a quantum mechanical simulator for ultra short channel MOSFET simulation, including theory, physical approximations, and computer code; (2) explore physics that is not accessible by semiclassical methods; (3) benchmarking of semiclassical and classical methods; and (4) study other two-dimensional devices and molecular structure, from discretized Hamiltonian to tight-binding Hamiltonian.

  3. Kinetic simulations of magnetized capacitively coupled discharges

    NASA Astrophysics Data System (ADS)

    Trieschmann, Jan; Shihab, Mohammed; Eremin, Denis; Brinkmann, Ralf Peter; Schulze, Julian; Mussenbrock, Thomas

    2012-10-01

    Capacitive high frequency discharges are of crucial importance in the context of plasma etching, deposition and surface modification. As these single or multiple frequency discharges are oftentimes operated at low pressures of less than a few pascal, a high plasma density is commonly achieved with the use of external magnetic fields. In this work kinetic simulations are used to investigate the effect of inhomogeneous external magnetic fields on the discharge dynamics in a strongly nonlocal pressure regime. We found that capacitively coupled discharges can be largely asymmetrized by applying strong magnetic fields in front of a given target electrode. This not only has an effect on the plasma density, but also on the ion energy distribution functions (IEDF) at the electrodes and on the acceleration of fast electrons in the plasma sheath regions. In consequence in the discharge currents a generation of higher harmonics of the driving frequency can be observed. We investigate these scenarios in terms of 1D-3V Particle in Cell simulations.

  4. Simulations of kinetically irreversible protein aggregate structure.

    PubMed Central

    Patro, S Y; Przybycien, T M

    1994-01-01

    We have simulated the structure of kinetically irreversible protein aggregates in two-dimensional space using a lattice-based Monte-Carlo routine. Our model specifically accounts for the intermolecular interactions between hydrophobic and hydrophilic protein surfaces and a polar solvent. The simulations provide information about the aggregate density, the types of inter-monomer contacts and solvent content within the aggregates, the type and extent of solvent exposed perimeter, and the short- and long-range order all as a function of (i) the extent of monomer hydrophobic surface area and its distribution on the model protein surface and (ii) the magnitude of the hydrophobic-hydrophobic contact energy. An increase in the extent of monomer hydrophobic surface area resulted in increased aggregate densities with concomitant decreased system free energies. These effects are accompanied by increases in the number of hydrophobic-hydrophobic contacts and decreases in the solvent-exposed hydrophobic surface area of the aggregates. Grouping monomer hydrophobic surfaces in a single contiguous stretch resulted in lower aggregate densities and lower short range order. More favorable hydrophobic-hydrophobic contact energies produced structures with higher densities but the number of unfavorable protein-protein contacts was also observed to increase; greater configurational entropy produced the opposite effect. Properties predicted by our model are in good qualitative agreement with available experimental observations. Images FIGURE 6 FIGURE 13 PMID:8061184

  5. Evidence of critical balance in kinetic Alfven wave turbulence simulations

    SciTech Connect

    TenBarge, J. M.; Howes, G. G.

    2012-05-15

    A numerical simulation of kinetic plasma turbulence is performed to assess the applicability of critical balance to kinetic, dissipation scale turbulence. The analysis is performed in the frequency domain to obviate complications inherent in performing a local analysis of turbulence. A theoretical model of dissipation scale critical balance is constructed and compared to simulation results, and excellent agreement is found. This result constitutes the first evidence of critical balance in a kinetic turbulence simulation and provides evidence of an anisotropic turbulence cascade extending into the dissipation range. We also perform an Eulerian frequency analysis of the simulation data and compare it to the results of a previous study of magnetohydrodynamic turbulence simulations.

  6. Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores

    DOE PAGES

    Burris, Paul C.; Laage, Damien; Thompson, Ward H.

    2016-05-20

    Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it is still unclear what molecular-level information can be obtained from such measurements. In this Paper, we address this question by using molecular dynamics (MD) simulations to reproduce the linear infrared (IR), Raman, and two-dimensional IR (2D-IR) photon echo spectra for water confined within hydrophilic (hydroxyl-terminated) silica mesopores. To simplify the spectra the OH stretching region of isotopically dilute HOD in D2O is considered. An empirical mapping approach is usedmore » to obtain the OH vibrational frequencies, transition dipoles, and transition polarizabilities from the MD simulations. The simulated linear IR and Raman spectra are in good general agreement with measured spectra of water in mesoporous silica reported in the literature. The key effect of confinement on the water spectrum is a vibrational blueshift for OH groups that are closest to the pore interface. The blueshift can be attributed to the weaker hydrogen bonds (H-bonds) formed between the OH groups and silica oxygen acceptors. Non-Condon effects greatly diminish the contribution of these OH moieties to the linear IR spectrum, but these weaker H-bonds are readily apparent in the Raman spectrum. The 2D-IR spectra have not yet been measured and thus the present results represent a prediction. Lastly, the simulated spectra indicate that it should be possible to probe the slower spectral diffusion of confined water compared to the bulk liquid by analysis of the 2D-IR spectra.« less

  7. Aerosol kinetic code "AERFORM": Model, validation and simulation results

    NASA Astrophysics Data System (ADS)

    Gainullin, K. G.; Golubev, A. I.; Petrov, A. M.; Piskunov, V. N.

    2016-06-01

    The aerosol kinetic code "AERFORM" is modified to simulate droplet and ice particle formation in mixed clouds. The splitting method is used to calculate condensation and coagulation simultaneously. The method is calibrated with analytic solutions of kinetic equations. Condensation kinetic model is based on cloud particle growth equation, mass and heat balance equations. The coagulation kinetic model includes Brownian, turbulent and precipitation effects. The real values are used for condensation and coagulation growth of water droplets and ice particles. The model and the simulation results for two full-scale cloud experiments are presented. The simulation model and code may be used autonomously or as an element of another code.

  8. Radar Reflectivity Simulated by a 2-D Spectra Bin Model: Sensitivity of Cloud-aerosol Interaction

    NASA Technical Reports Server (NTRS)

    Li, Kiaowen; Tao, Wei-Kuo; Khain, Alexander; Simpson, Joanne; Johnson, Daniel

    2003-01-01

    The Goddard Cumulus Ensemble (GCE) model with bin spectra microphysics is used to simulate mesoscale convective systems.The model uses explicit bins to represent size spectra of cloud nuclei, water drops, ice crystals, snow and graupel. Each hydrometeorite category is described by 33 mass bins. The simulations provide a unique data set of simulated raindrop size distribution in a realistic dynamic frame. Calculations of radar parameters using simulated drop size distribution serve as an evaluation of numerical model performance. In addition, the GCE bin spectra modes is a very useful tool to study uncertainties related to radar observations; all the environmental parameters are precisely known. In this presentation, we concentrate on the discussion of Z-R (ZDR-R) relation in the simulated systems. Due to computational limitations, the spectra bin model has been run in two dimensions with 31 stretched vertical layers and 1026 horizontal grid points (1 km resolution). Two different cases, one in midlatitude continent, the other in tropical ocean, have been simulated. The continental case is a strong convection which lasted for two hours. The oceanic case is a persistent system with more than 10 hours' life span. It is shown that the simulated Z-R (ZDR-R) relations generally agree with observations using radar and rain gauge data. The spatial and temporal variations of Z-R relation in different locations are also analyzed. Impact of aerosols on cloud formation and raindrop size distribution was studied. Both clean (low CCN) and dirty (high CCN) cases are simulated. The Z-R relation is shown to vary considerable in the initial CCN concentrations.

  9. In vitro construction of 2D and 3D simulations of the murine hematopoietic niche.

    PubMed

    Chitteti, Brahmananda Reddy; Bethel, Monique; Voytik-Harbin, Sherry L; Kacena, Melissa A; Srour, Edward F

    2013-01-01

    Hematopoietic stem cells (HSC) undergo multilineage differentiation or self-renewal to maintain normal hematopoiesis and to sustain the size of the HSC pool throughout life. These processes are determined by a complex interplay of molecular signals between HSC and other cellular components such as osteoblasts (OB), stromal cells, endothelial cells, and a number of extracellular matrix (ECM) proteins. Through changes in its physical properties within the bone marrow (BM) microenvironment, collagen, which is one of the most critical ECM proteins, can modulate HSC function and maintenance of the competence of the hematopoietic niche (HN). At present, there is no consensus as to how different cellular elements of the niche collaborate and interact to promote HSC self-renewal or differentiation to maintain hematopoiesis. Deciphering these interactions and the impact of mechanical properties of the collagen microstructures within the HN has critical clinical implications in the areas of stem cell homing, engraftment, and maintenance of HSC function. In this chapter, we describe several of the in vitro methodologies for establishing and maintaining HSC in vitro including the isolation of OB, stromal cells, and hematopoietic progenitor cells, as well as the establishment of both two-dimensional (2D) and three-dimensional (3D) coculture systems.

  10. Fourier based methodology for simulating 2D-random shapes in heterogeneous materials

    NASA Astrophysics Data System (ADS)

    Mattrand, C.; Béakou, A.; Charlet, K.

    2015-08-01

    Gaining insights into the effects of microstructural details on materials behavior may be achieved by incorporating their attributes into numerical modeling. This requires us to make considerable efforts to feature heterogeneity morphology distributions and their spatial arrangement. This paper focuses on modeling the scatter observed in materials heterogeneity geometry. The proposed strategy is based on the development of a 1D-shape signature function representing the 2D-section of a given shape, on Fourier basis functions. The Fourier coefficients are then considered as random variables. This methodology has been applied to flax fibers which are gradually introduced into composite materials as a potential alternative to synthetic reinforcements. In this contribution, the influence of some underlying assumptions regarding the choice of one 1D-shape signature function, its discretization scheme and truncation level, and the best way of modeling the associated random variables is also investigated. Some configurations coming from the combination of these tuning parameters are found to be sufficiently relevant to render efficiently the morphometric factors of the observed fibers statistically speaking.

  11. Monte Carlo simulations of a novel Micromegas 2D array for proton dosimetry.

    PubMed

    Dolney, D; Ainsley, C; Hollebeek, R; Maughan, R

    2016-02-21

    Modern proton therapy affords control of the delivery of radiotherapeutic dose on fine length and temporal scales. The authors have developed a novel detector technology based on Micromesh Gaseous Structure (Micromegas) that is uniquely tailored for applications using therapeutic proton beams. An implementation of a prototype Micromegas detector for Monte Carlo using Geant4 is presented here. Comparison of simulation results with measurements demonstrates agreement in relative dose along the proton longitudinal dose profile to be 1%. The effect of a radioactive calibration source embedded in the chamber gas is demonstrated by measurements and reproduced by simulations, also at the 1% level. Our Monte Carlo simulations are shown to reproduce the time structure of ionization pulses produced by a double-scattering delivery system.

  12. Monte Carlo simulations of a novel Micromegas 2D array for proton dosimetry

    NASA Astrophysics Data System (ADS)

    Dolney, D.; Ainsley, C.; Hollebeek, R.; Maughan, R.

    2016-02-01

    Modern proton therapy affords control of the delivery of radiotherapeutic dose on fine length and temporal scales. The authors have developed a novel detector technology based on Micromesh Gaseous Structure (Micromegas) that is uniquely tailored for applications using therapeutic proton beams. An implementation of a prototype Micromegas detector for Monte Carlo using Geant4 is presented here. Comparison of simulation results with measurements demonstrates agreement in relative dose along the proton longitudinal dose profile to be 1%. The effect of a radioactive calibration source embedded in the chamber gas is demonstrated by measurements and reproduced by simulations, also at the 1% level. Our Monte Carlo simulations are shown to reproduce the time structure of ionization pulses produced by a double-scattering delivery system.

  13. Impact of uncertainties in parameterized cloud-microphysical processes on the simulated development of an idealized 2-D squall line

    NASA Astrophysics Data System (ADS)

    Michelson, Sara; Bao, Jian-Wen; Grell, Evelyn

    2016-04-01

    In this study, numerical model simulations of an idealized 2-D squall line are investigated using microphysics budget analysis. Four commonly-used microphysics schemes of various complexity are used in the simulations. Diagnoses of the source and sink terms of the hydrometeor budget equations reveal that the differences related to the assumptions of hydrometeor size-distributions between the schemes lead to the differences in the simulations due to the net effect of various microphysical processes on the interaction between latent heating/evaporative cooling and flow dynamics as the squall line develops. Results from this study also highlight the possibility that the advantage of double-moment formulations can be overshadowed by the uncertainties in the spectral definition of individual hydrometeor categories and spectrum-dependent microphysical processes.

  14. 3-D heterogeneous field data versus 2-D simulations. How can it be accomplished in a sedimentary porous formation?

    NASA Astrophysics Data System (ADS)

    Darvini, G.; Salandin, P.

    2009-12-01

    To analyze the impact of the hydraulic conductivity K spatial variability in a real field case (as an example to delimitate a well catchment), numerical simulations can be reasonably developed in a two-dimensional vertical average context. Nevertheless the plume evolution is a consequence of a more complex three-dimensional heterogeneous structure whose vertical variability dominates the dispersion phenomena at local scale. In larger domains, the effect of the vertical heterogeneity combines itself with that one due to the horizontal variability of K, and only when the plume has travelled a large number of (horizontal) integral scales, its evolution can be analyzed in a regional context, under the hypothesis that the transmissivity spatial distribution prevails. Until this limit is reached, the vertical and horizontal variability of K are combined to give a fully 3-D dispersion process. In all these situations, to successfully accomplish the 3-D heterogeneous structure of the aquifer in 2-D simulations, more than the planimetric depth-averaged variability of K must be accounted for. To define the uncertainty related to the use of different planimetric schematizations of the real hydraulic conductivity spatial distribution, we present here the results of some numerical experiments that compare the 3-D plume evolution with 2-D simulations developed by tacking into account different hydraulic conductivity distribution schematization, by considering a hierarchical architecture of media also. This description of a sedimentary formation combined with the finite size of the plume requires theoretical and numerical tools able to take into account the flow field inhomogeneity and the ergodicity lack that characterize the transport phenomena. Following this way it will be possible to quantify / reduce the uncertainty related to a 2-D schematization in a large number of real cases where the domain spans between the local and the regional scale and whose dimension may lead to

  15. Numerical simulations of heavily polluted fine-grained sediment remobilization using 1D, 1D+, and 2D channel schematization.

    PubMed

    Kaiglová, Jana; Langhammer, Jakub; Jiřinec, Petr; Janský, Bohumír; Chalupová, Dagmar

    2015-03-01

    This article used various hydrodynamic and sediment transport models to analyze the potential and the limits of different channel schematizations. The main aim was to select and evaluate the most suitable simulation method for fine-grained sediment remobilization assessment. Three types of channel schematization were selected to study the flow potential for remobilizing fine-grained sediment in artificially modified channels. Schematization with a 1D cross-sectional horizontal plan, a 1D+ approach, splitting the riverbed into different functional zones, and full 2D mesh, adopted in MIKE by the DHI modeling suite, was applied to the study. For the case study, a 55-km stretch of the Bílina River, in the Czech Republic, Central Europe, which has been heavily polluted by the chemical and coal mining industry since the mid-twentieth century, was selected. Long-term exposure to direct emissions of toxic pollutants including heavy metals and persistent organic pollutants (POPs) resulted in deposits of pollutants in fine-grained sediments in the riverbed. Simulations, based on three hydrodynamic model schematizations, proved that for events not exceeding the extent of the riverbed profile, the 1D schematization can provide comparable results to a 2D model. The 1D+ schematization can improve accuracy while keeping the benefits of high-speed simulation and low requirements of input DEM data, but the method's suitability is limited by the channel properties. PMID:25687259

  16. Simulations of chemotaxis and random motility in 2D random porous domains.

    PubMed

    Jabbarzadeh, Ehsan; Abrams, Cameron F

    2007-02-01

    We discuss a generic computational model of eukariotic chemotaxis in 2D random porous domains. The model couples the fully time-dependent finite-difference solution of a reaction-diffusion equation for the concentration field of a chemoattractant to biased random walks representing individual chemotactic cells. We focus in particular on the influence of consumption of chemoattractant by the boundaries of obstacles with irregular shapes which are distributed randomly in the domain on the chemotactic response of the cells. Cells are stimulated to traverse a field of obstacles by a line source of chemoattractant. We find that the reactivity of the obstacle boundaries with respect to the chemoattractant strongly determines the transit time of cells through two primary mechanisms. The channeling effect arises because cells are effectively repelled from surfaces which consume chemoattractant, and opposing surfaces therefore act to keep cells in the middle of channels. This reduces traversal times relative to the case with unreactive boundaries, provided that the appropriate Péclet number relating the strength of reactivity to diffusion in governing chemoattractant transport is neither too low nor too high. The dead-zone effect arises due to a realistic threshold on the chemotactic response, which at steady state results in portions of the domain having no detectable gradient. Of these two, the channeling effect is responsible for 90% of the sensitivity of transit times to boundary reactivity. Based on these results, we speculate that it may be possible to tune the rates of cellular penetration into porous domains by engineering the reactivity of the internal surfaces to cytokines.

  17. Kinetic Monte Carlo Simulation of Epitaxial Thin Film Growth: Formation of Submonolayer Islands and Multilayer Mounds

    SciTech Connect

    Evans, J. W.; Thiel, P. A.; Li, Maozhi

    2007-06-14

    We consider homoepitaxy (or low-misfit heteroepitaxy) via vapor deposition or MBE under UHV conditions. Thin film growth is initiated by nucleation and growth of 2D islands in the submonolayer regime. For atoms subsequently deposited on top of islands, a step edge barrier often inhibits downward transport and produces kinetic roughening during multilayer growth. Such unstable growth is characterized by the formation of 3D mounds (multilayer stacks of 2D islands). Kinetic Monte Carlo (KMC) simulation of suitable atomistic lattice-gas models can address fundamental or general issues related to both submonolayer and multilayer film evolution, and can also provide a predictive tool for morphological evolution in specific systems. Examples of the successes of KMC modeling are provided for metal homoepitaxial film growth, specifically for contrasting behavior in the classic Ag/Ag(100) and Ag/Ag(111) systems.

  18. Treatment of LBCs in 2D simulation of convection over hills

    NASA Astrophysics Data System (ADS)

    Tian, Wenshou; Guo, Zhenhai; Yu, Rucong

    2004-08-01

    A series of idealized model simulations are analyzed to determine the sensitivity of model results to different configurations of the lateral boundary conditions (LBCs) in simulating mesoscale shallow convection over hilly terrain. In the simulations with steady thermal forcing at the model surface, a radiation condition at both boundaries is the best choice under high wind conditions, and the best results are produced when both the normal velocities and the temperature are treated with the radiation scheme in which the phase speed is the same for different variables. When the background wind speed is reasonably small, the LBC configuration with either the radiation or the zero gradient condition at both boundaries tends to make the numerical solution unstable. The choice of a constant condition at the inflow boundary and a radiation outflow boundary condition is appropriate in most cases. In the simulations with diurnal thermal forcing at the model surface, different LBC schemes are combined together to reduce spurious signals induced by the outflow boundary. A specification inflow boundary condition, in which the velocity fields at the inflow boundary are provided using the time-dependent results of a simulation with periodic LBCs over a flat domain, is tested and the results indicate that the specification condition at the inflow boundary makes it possible to use a smaller model domain to obtain reasonable results. The model horizontal domain length should be greater than a critical length, which depends on the domain depth H and the angle between gravity wave phase lines and the vertical. An estimate of minimum domain length is given by[(H - z_i )/π U]sqrt {N^2 L_x^2 - 4π ^2 U^2 } , where N and U are the background stability and wind speed, respectively, L x is the typical gravity wavelength scale, and z i is the convective boundary layer (CBL) depth.

  19. Implicit Kinetic simulations of multiple scale systems

    NASA Astrophysics Data System (ADS)

    Markidis, S.; Lapenta, G.; Zuccaro, G.; Tronci, C.

    2005-12-01

    As the community is acutely aware of, there is a need for new a tool capable to describe macroscopic processes while retaining sufficient detail about the microphysics. We propose a tool designed to handle cross-scale processes: CELESTE3D. CELESTE3D is based on fully kinetic ions and electrons and on a implicit formulation of both field solver and particle mover. The code was designed in the early 1990s and adhered to the most advanced software paradigms of the time. Furthermore the code had general geometry and grid adaptation, a feature key to cross-scale problems. However, the use of the code was limited to vector machines (as the CRAYS of those days and the Earth Simulator now). We report the next step in the development of CELESTE: PARSEK. PARSEK is based on the same algorithmic approach as CELESTE but it has a number of new features: 1) The particle mover and field solver are now relativistic; 2) The software infrastructure is completely new, based on a component-based software architecture using a object-oriented language; 3) All components are fully parallelized using MPI. We present the new code, its benchmark tests and some sample applications.

  20. Efficient simulation of pitch angle collisions in a 2+2-D Eulerian Vlasov code

    NASA Astrophysics Data System (ADS)

    Banks, Jeff; Berger, R.; Brunner, S.; Tran, T.

    2014-10-01

    Here we discuss pitch angle scattering collisions in the context of the Eulerian-based kinetic code LOKI that evolves the Vlasov-Poisson system in 2+2-dimensional phase space. The collision operator is discretized using 4th order accurate conservative finite-differencing. The treatment of the Vlasov operator in phase-space uses an approach based on a minimally diffuse, fourth-order-accurate discretization (Banks and Hittinger, IEEE T. Plasma Sci. 39, 2198). The overall scheme is therefore discretely conservative and controls unphysical oscillations. Some details of the numerical scheme will be presented, and the implementation on modern highly concurrent parallel computers will be discussed. We will present results of collisional effects on linear and non-linear Landau damping of electron plasma waves (EPWs). In addition we will present initial results showing the effect of collisions on the evolution of EPWs in two space dimensions. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and funded by the LDRD program at LLNL under project tracking code 12-ERD-061.

  1. A mathematical model for a didactic device able to simulate a 2D Newtonian gravitational field

    NASA Astrophysics Data System (ADS)

    De Marchi, Fabrizio

    2015-01-01

    In this paper we propose a mathematical model to describe a theoretical device able to simulate an inverse-square force on a test mass moving on a horizontal plane. We use two pulleys, a counterweight, a wire and a smooth rail, in addition to the test mass. The tension of the wire (i.e. the attractive force on the test mass) is determined by the position of a counterweight free to move on a rail placed under the plane. The profile of the rail is calculated in order to obtain the required Newtonian force. Details of this calculation are reported in the paper, and numerical simulations are provided in order to investigate the stability of the orbits under the effect of the main friction forces and other perturbative effects. This work points out that there are some criticalities intrinsic to the apparatus and gives some suggestions about how to minimize their impact.

  2. Mixed-RKDG Finite Element Methods for the 2-D Hydrodynamic Model for Semiconductor Device Simulation

    DOE PAGES

    Chen, Zhangxin; Cockburn, Bernardo; Jerome, Joseph W.; Shu, Chi-Wang

    1995-01-01

    In this paper we introduce a new method for numerically solving the equations of the hydrodynamic model for semiconductor devices in two space dimensions. The method combines a standard mixed finite element method, used to obtain directly an approximation to the electric field, with the so-called Runge-Kutta Discontinuous Galerkin (RKDG) method, originally devised for numerically solving multi-dimensional hyperbolic systems of conservation laws, which is applied here to the convective part of the equations. Numerical simulations showing the performance of the new method are displayed, and the results compared with those obtained by using Essentially Nonoscillatory (ENO) finite difference schemes. Frommore » the perspective of device modeling, these methods are robust, since they are capable of encompassing broad parameter ranges, including those for which shock formation is possible. The simulations presented here are for Gallium Arsenide at room temperature, but we have tested them much more generally with considerable success.« less

  3. 2D simulations based on general time-dependent reciprocal relation for LFEIT.

    PubMed

    Karadas, Mursel; Gencer, Nevzat Guneri

    2015-08-01

    Lorentz field electrical impedance tomography (LFEIT) is a newly proposed technique for imaging the conductivity of the tissues by measuring the electromagnetic induction under the ultrasound pressure field. In this paper, the theory and numerical simulations of the LFEIT are reported based on the general time dependent formulation. In LFEIT, a phased array ultrasound probe is used to introduce a current distribution inside a conductive body. The velocity current occurs, due to the movement of the conductive particles under a static magnetic field. In order to sense this current, a receiver coil configuration that surrounds the volume conductor is utilized. Finite Element Method (FEM) is used to carry out the simulations of LFEIT. It is shown that, LFEIT can be used to reconstruct the conductivity even up to 50% perturbation in the initial conductivity distribution. PMID:26736569

  4. The ideal tearing mode: 2D MHD simulations in the linear and nonlinear regimes

    NASA Astrophysics Data System (ADS)

    Landi, Simone; Del Zanna, Luca; Pucci, Fulvia; Velli, Marco; Papini, Emanuele

    2015-04-01

    We present compressible, resistive MHD numerical simulations of the linear and nonlinear evolution of the tearing instability, for both Harris sheet and force-free initial equilibrium configurations. We analyze the behavior of a current sheet with aspect ratio S1/3, where S is the Lundquist number. This scaling has been recently recognized to be the threshold for fast reconnection occurring on the ideal Alfvenic timescale, with a maximum growth rate that becomes asymptotically independent on S. Our simulations clearly confirm that the tearing instability maximum growth rate and the full dispersion relation are exactly those predicted by the linear theory, at least for the values of S explored here. In the nonlinear stage, we notice the rapid onset and subsequent coalescence of plasmoids, as observed in previous simulations of the Sweet-Parker reconnection scenario. These findings strongly support the idea that in a fully dynamic regime, as soon as current sheets develop and reach the critical threshold in their aspect ratio of S1/3 (occurring well before the Sweet-Parker configuration is able to form), the tearing mode is able to trigger fast reconnection and plasmoids formation on Alfvenic timescales, as required to explain the violent flare activity often observed in solar and astrophysical plasmas.

  5. Comparisons between tokamak fueling of gas puffing and supersonic molecular beam injection in 2D simulations

    SciTech Connect

    Zhou, Y. L.; Wang, Z. H.; Xu, X. Q.; Li, H. D.; Feng, H.; Sun, W. G.

    2015-01-15

    Plasma fueling with high efficiency and deep injection is very important to enable fusion power performance requirements. It is a powerful and efficient way to study neutral transport dynamics and find methods of improving the fueling performance by doing large scale simulations. Two basic fueling methods, gas puffing (GP) and supersonic molecular beam injection (SMBI), are simulated and compared in realistic divertor geometry of the HL-2A tokamak with a newly developed module, named trans-neut, within the framework of BOUT++ boundary plasma turbulence code [Z. H. Wang et al., Nucl. Fusion 54, 043019 (2014)]. The physical model includes plasma density, heat and momentum transport equations along with neutral density, and momentum transport equations. Transport dynamics and profile evolutions of both plasma and neutrals are simulated and compared between GP and SMBI in both poloidal and radial directions, which are quite different from one and the other. It finds that the neutrals can penetrate about four centimeters inside the last closed (magnetic) flux surface during SMBI, while they are all deposited outside of the LCF during GP. It is the radial convection and larger inflowing flux which lead to the deeper penetration depth of SMBI and higher fueling efficiency compared to GP.

  6. Comparisons between tokamak fueling of gas puffing and supersonic molecular beam injection in 2D simulations

    SciTech Connect

    Zhou, Y. L.; Wang, Z. H.; Xu, X. Q.; Li, H. D.; Feng, H.; Sun, W. G.

    2015-01-09

    Plasma fueling with high efficiency and deep injection is very important to enable fusion power performance requirements. It is a powerful and efficient way to study neutral transport dynamics and find methods of improving the fueling performance by doing large scale simulations. Furthermore, two basic fueling methods, gas puffing (GP) and supersonic molecular beam injection (SMBI), are simulated and compared in realistic divertor geometry of the HL-2A tokamak with a newly developed module, named trans-neut, within the framework of BOUT++ boundary plasma turbulence code [Z. H. Wang et al., Nucl. Fusion 54, 043019 (2014)]. The physical model includes plasma density, heat and momentum transport equations along with neutral density, and momentum transport equations. In transport dynamics and profile evolutions of both plasma and neutrals are simulated and compared between GP and SMBI in both poloidal and radial directions, which are quite different from one and the other. It finds that the neutrals can penetrate about four centimeters inside the last closed (magnetic) flux surface during SMBI, while they are all deposited outside of the LCF during GP. Moreover, it is the radial convection and larger inflowing flux which lead to the deeper penetration depth of SMBI and higher fueling efficiency compared to GP.

  7. Comparisons between tokamak fueling of gas puffing and supersonic molecular beam injection in 2D simulations

    DOE PAGES

    Zhou, Y. L.; Wang, Z. H.; Xu, X. Q.; Li, H. D.; Feng, H.; Sun, W. G.

    2015-01-09

    Plasma fueling with high efficiency and deep injection is very important to enable fusion power performance requirements. It is a powerful and efficient way to study neutral transport dynamics and find methods of improving the fueling performance by doing large scale simulations. Furthermore, two basic fueling methods, gas puffing (GP) and supersonic molecular beam injection (SMBI), are simulated and compared in realistic divertor geometry of the HL-2A tokamak with a newly developed module, named trans-neut, within the framework of BOUT++ boundary plasma turbulence code [Z. H. Wang et al., Nucl. Fusion 54, 043019 (2014)]. The physical model includes plasma density,more » heat and momentum transport equations along with neutral density, and momentum transport equations. In transport dynamics and profile evolutions of both plasma and neutrals are simulated and compared between GP and SMBI in both poloidal and radial directions, which are quite different from one and the other. It finds that the neutrals can penetrate about four centimeters inside the last closed (magnetic) flux surface during SMBI, while they are all deposited outside of the LCF during GP. Moreover, it is the radial convection and larger inflowing flux which lead to the deeper penetration depth of SMBI and higher fueling efficiency compared to GP.« less

  8. A GPU Simulation Tool for Training and Optimisation in 2D Digital X-Ray Imaging

    PubMed Central

    Gallio, Elena; Rampado, Osvaldo; Gianaria, Elena; Bianchi, Silvio Diego; Ropolo, Roberto

    2015-01-01

    Conventional radiology is performed by means of digital detectors, with various types of technology and different performance in terms of efficiency and image quality. Following the arrival of a new digital detector in a radiology department, all the staff involved should adapt the procedure parameters to the properties of the detector, in order to achieve an optimal result in terms of correct diagnostic information and minimum radiation risks for the patient. The aim of this study was to develop and validate a software capable of simulating a digital X-ray imaging system, using graphics processing unit computing. All radiological image components were implemented in this application: an X-ray tube with primary beam, a virtual patient, noise, scatter radiation, a grid and a digital detector. Three different digital detectors (two digital radiography and a computed radiography systems) were implemented. In order to validate the software, we carried out a quantitative comparison of geometrical and anthropomorphic phantom simulated images with those acquired. In terms of average pixel values, the maximum differences were below 15%, while the noise values were in agreement with a maximum difference of 20%. The relative trends of contrast to noise ratio versus beam energy and intensity were well simulated. Total calculation times were below 3 seconds for clinical images with pixel size of actual dimensions less than 0.2 mm. The application proved to be efficient and realistic. Short calculation times and the accuracy of the results obtained make this software a useful tool for training operators and dose optimisation studies. PMID:26545097

  9. 2D simulations of transport dynamics during tokamak fuelling by supersonic molecular beam injection

    NASA Astrophysics Data System (ADS)

    Wang, Z. H.; Xu, X. Q.; Xia, T. Y.; Rognlien, T. D.

    2014-04-01

    Time-dependent transport of both plasma and neutrals is simulated during supersonic molecular beam injection (SMBI) yielding the evolution of edge plasma and neutral profiles. The SMBI model is included as a module, called trans-neut, within the original BOUT++ boundary plasma turbulence code. Results of calculations are reported for the realistic divertor geometry of the HL-2A tokamak. The model can also be used to study the effect of gas puffing. A seven-field fluid model couples plasma density, heat, and momentum transport equations together with neutral density and momentum transport equations for both molecules and atoms. Collisional interactions between molecules, atoms, and plasma include dissociation, ionization, recombination and charge-exchange effects. Sheath boundary conditions and particle recycling are applied at both the wall and the divertor plates. A localized boundary condition of constant molecular flux (product of density times speed) is applied at the outermost flux surface to model the SMBI. Steady state profiles with and without particle recycling are achieved before SMBI. During SMBI, the simulation shows that neutrals can penetrate several centimetres inside the last closed (magnetic) flux surface (LCFS). Along the SMBI path, plasma density increases while plasma temperature decreases. The molecule penetration depth depends on both the SMBI flux and the initial plasma density and temperature along its path. As the local plasma density increases substantially, molecule and atom penetration depths decrease due to their higher dissociation and ionization rates if the electron temperature does not drop too low. Dynamic poloidal spreading of the enhanced plasma density region is observed due to rapid ion flow along the magnetic field (parallel) driven by a parallel pressure asymmetry during SMBI. Profile relaxation in the radial and poloidal directions is simulated after SMBI termination, showing that the plasma returns to pre-SMBI conditions on

  10. A GPU Simulation Tool for Training and Optimisation in 2D Digital X-Ray Imaging.

    PubMed

    Gallio, Elena; Rampado, Osvaldo; Gianaria, Elena; Bianchi, Silvio Diego; Ropolo, Roberto

    2015-01-01

    Conventional radiology is performed by means of digital detectors, with various types of technology and different performance in terms of efficiency and image quality. Following the arrival of a new digital detector in a radiology department, all the staff involved should adapt the procedure parameters to the properties of the detector, in order to achieve an optimal result in terms of correct diagnostic information and minimum radiation risks for the patient. The aim of this study was to develop and validate a software capable of simulating a digital X-ray imaging system, using graphics processing unit computing. All radiological image components were implemented in this application: an X-ray tube with primary beam, a virtual patient, noise, scatter radiation, a grid and a digital detector. Three different digital detectors (two digital radiography and a computed radiography systems) were implemented. In order to validate the software, we carried out a quantitative comparison of geometrical and anthropomorphic phantom simulated images with those acquired. In terms of average pixel values, the maximum differences were below 15%, while the noise values were in agreement with a maximum difference of 20%. The relative trends of contrast to noise ratio versus beam energy and intensity were well simulated. Total calculation times were below 3 seconds for clinical images with pixel size of actual dimensions less than 0.2 mm. The application proved to be efficient and realistic. Short calculation times and the accuracy of the results obtained make this software a useful tool for training operators and dose optimisation studies. PMID:26545097

  11. A GPU Simulation Tool for Training and Optimisation in 2D Digital X-Ray Imaging.

    PubMed

    Gallio, Elena; Rampado, Osvaldo; Gianaria, Elena; Bianchi, Silvio Diego; Ropolo, Roberto

    2015-01-01

    Conventional radiology is performed by means of digital detectors, with various types of technology and different performance in terms of efficiency and image quality. Following the arrival of a new digital detector in a radiology department, all the staff involved should adapt the procedure parameters to the properties of the detector, in order to achieve an optimal result in terms of correct diagnostic information and minimum radiation risks for the patient. The aim of this study was to develop and validate a software capable of simulating a digital X-ray imaging system, using graphics processing unit computing. All radiological image components were implemented in this application: an X-ray tube with primary beam, a virtual patient, noise, scatter radiation, a grid and a digital detector. Three different digital detectors (two digital radiography and a computed radiography systems) were implemented. In order to validate the software, we carried out a quantitative comparison of geometrical and anthropomorphic phantom simulated images with those acquired. In terms of average pixel values, the maximum differences were below 15%, while the noise values were in agreement with a maximum difference of 20%. The relative trends of contrast to noise ratio versus beam energy and intensity were well simulated. Total calculation times were below 3 seconds for clinical images with pixel size of actual dimensions less than 0.2 mm. The application proved to be efficient and realistic. Short calculation times and the accuracy of the results obtained make this software a useful tool for training operators and dose optimisation studies.

  12. Real-time 2D floating-point fast Fourier transforms for seeker simulation

    NASA Astrophysics Data System (ADS)

    Chamberlain, Richard; Lord, Eric; Shand, David J.

    2002-07-01

    The floating point Fast Fourier Transform (FFT) is one of the most useful basic functions available to the image and signal processing engineer allowing many complex and detailed special functions to be implemented more simply in the frequency domain. In the Hardware-in-the-Loop field an image transformed using FFT would allow the designer to think about accurate frequency based simulation of seeker lens effects, motion blur, detector transfer functions and much more. Unfortunately, the transform requires many hundreds of thousands or millions of floating point operations on a single modest sized image making it impractical for realtime Hardware-in-the-Loop systems. .until now. This paper outlines the development, by Nallatech, of an FPGA based IEEE floating point core. It traces the subsequent use of this core to develop a full 256 X 256 FFT and filter process implemented on COTS hardware at frame rates up to 150Hz. This transform can be demonstrated to model optical transfer functions at a far greater accuracy than the current spatial models. Other applications and extensions of this technique will be discussed such as filtering for image tracking algorithms and in the simulation of radar processing in the frequency domain.

  13. Yielding in a strongly aggregated colloidal gel: 2D simulations and theory

    NASA Astrophysics Data System (ADS)

    Roy, Saikat; Tirumkudulu, Mahesh

    2015-11-01

    We investigated the micro-structural details and the mechanical response under uniaxial compression of the strongly aggregating gel starting from low to high packing fraction.The numerical simulations account for short-range inter-particle attractions, normal and tangential deformation at particle contacts,sliding and rolling friction, and preparation history. It is observed that in the absence of rolling resistance(RR),the average coordination number varies only slightly with compaction whereas it is significant in the presence of RR. The particle contact distribution is isotropic throughout the consolidation process. In both cases, the yield strain is constant with the volume fraction. The modulus values are very similar at different attraction, and with and without RR implying that the elastic modulus does not scale with attraction.The modulus was found to be a weak function of the preparation history. The increase in yield stress with volume fraction is a consequence of the increased elastic modulus of the network. However, the yield stress scales similarly both with and without RR. The power law exponent of 5.4 is in good agreement with previous simulation results. A micromechanical theory is also proposed to describe the stress versus strain relation for the gelled network.

  14. Quantum simulation of a heterojunction vertical tunnel FET based on 2D transition metal dichalcogenides

    NASA Astrophysics Data System (ADS)

    Cao, Jiang; Cresti, Alessandro; Esseni, David; Pala, Marco

    2016-02-01

    We simulate a band-to-band tunneling field-effect transistor based on a vertical heterojunction of single-layer MoS2 and WTe2, by exploiting the non-equilibrium Green's function method and including electron-phonon scattering. For both in-plane and out-of-plane transport, we attempt to calibrate out models to the few available experimental results. We focus on the role of chemical doping and back-gate biasing, and investigate the off-state physics of this device by analyzing the influence of the top-gate geometrical alignment on the device performance. The device scalability as a function of gate length is also studied. Finally, we present two metrics for the switching delay and energy of the device. Our simulations indicate that vertical field-effect transistors based on transition metal dichalcogenides can provide very small values of sub-threshold swing when properly designed in terms of doping concentration and top-gate extension length.

  15. The cone penetration test and 2D imaging resistivity as tools to simulate the distribution of hydrocarbons in soil

    NASA Astrophysics Data System (ADS)

    Pérez-Corona, M.; García, J. A.; Taller, G.; Polgár, D.; Bustos, E.; Plank, Z.

    2016-02-01

    The purpose of geophysical electrical surveys is to determine the subsurface resistivity distribution by making measurements on the ground surface. From these measurements, the true resistivity of the subsurface can be estimated. The ground resistivity is related to various geological parameters, such as the mineral and fluid content, porosity and degree of water saturation in the rock. Electrical resistivity surveys have been used for many decades in hydrogeological, mining and geotechnical investigations. More recently, they have been used for environmental surveys. To obtain a more accurate subsurface model than is possible with a simple 1-D model, a more complex model must be used. In a 2-D model, the resistivity values are allowed to vary in one horizontal direction (usually referred to as the x direction) but are assumed to be constant in the other horizontal (the y) direction. A more realistic model would be a fully 3-D model where the resistivity values are allowed to change in all three directions. In this research, a simulation of the cone penetration test and 2D imaging resistivity are used as tools to simulate the distribution of hydrocarbons in soil.

  16. Computer simulation of topological evolution in 2-d grain growth using a continuum diffuse-interface field model

    SciTech Connect

    Fan, D.; Geng, C.; Chen, L.Q.

    1997-03-01

    The local kinetics and topological phenomena during normal grain growth were studied in two dimensions by computer simulations employing a continuum diffuse-interface field model. The relationships between topological class and individual grain growth kinetics were examined, and compared with results obtained previously from analytical theories, experimental results and Monte Carlo simulations. It was shown that both the grain-size and grain-shape (side) distributions are time-invariant and the linear relationship between the mean radii of individual grains and topological class n was reproduced. The moments of the shape distribution were determined, and the differences among the data from soap froth. Potts model and the present simulation were discussed. In the limit when the grain size goes to zero, the average number of grain edges per grain is shown to be between 4 and 5, implying the direct vanishing of 4- and 5-sided grains, which seems to be consistent with recent experimental observations on thin films. Based on the simulation results, the conditions for the applicability of the familiar Mullins-Von Neumann law and the Hillert`s equation were discussed.

  17. Reaction Coordinate-Free Approach to Recovering Kinetics from Potential-Scaled Simulations: Application of Kramers' Rate Theory.

    PubMed

    Frank, Aaron T; Andricioaei, Ioan

    2016-08-25

    Enhanced sampling techniques are used to increase the frequency of "rare events" during computer simulations of complex molecules. Although methods exist that allow accurate thermodynamics to be recovered from enhanced simulations, recovering kinetics proves to be more challenging. Here we present an extrapolation approach that allows reliable kinetics to be recovered from potential-scaled MD simulations. The approach, based on Kramers' rate theory, is simple and computationally efficient, and allows kinetics to be recovered without defining reaction coordinates. To test our approach, we use it to determine the kinetics of barrier crossing between two metastable states on the 2D-Müller potential and the C7eq to αR transition in alanine dipeptide. The mean first passage time estimates obtained are in excellent agreement with reference values obtained from direct simulations on the unscaled potentials performed over times that are orders of magnitude longer.

  18. Reaction Coordinate-Free Approach to Recovering Kinetics from Potential-Scaled Simulations: Application of Kramers' Rate Theory.

    PubMed

    Frank, Aaron T; Andricioaei, Ioan

    2016-08-25

    Enhanced sampling techniques are used to increase the frequency of "rare events" during computer simulations of complex molecules. Although methods exist that allow accurate thermodynamics to be recovered from enhanced simulations, recovering kinetics proves to be more challenging. Here we present an extrapolation approach that allows reliable kinetics to be recovered from potential-scaled MD simulations. The approach, based on Kramers' rate theory, is simple and computationally efficient, and allows kinetics to be recovered without defining reaction coordinates. To test our approach, we use it to determine the kinetics of barrier crossing between two metastable states on the 2D-Müller potential and the C7eq to αR transition in alanine dipeptide. The mean first passage time estimates obtained are in excellent agreement with reference values obtained from direct simulations on the unscaled potentials performed over times that are orders of magnitude longer. PMID:27220565

  19. A hierarchical lattice spring model to simulate the mechanics of 2-D materials-based composites

    NASA Astrophysics Data System (ADS)

    Brely, Lucas; Bosia, Federico; Pugno, Nicola

    2015-07-01

    In the field of engineering materials, strength and toughness are typically two mutually exclusive properties. Structural biological materials such as bone, tendon or dentin have resolved this conflict and show unprecedented damage tolerance, toughness and strength levels. The common feature of these materials is their hierarchical heterogeneous structure, which contributes to increased energy dissipation before failure occurring at different scale levels. These structural properties are the key to exceptional bioinspired material mechanical properties, in particular for nanocomposites. Here, we develop a numerical model in order to simulate the mechanisms involved in damage progression and energy dissipation at different size scales in nano- and macro-composites, which depend both on the heterogeneity of the material and on the type of hierarchical structure. Both these aspects have been incorporated into a 2-dimensional model based on a Lattice Spring Model, accounting for geometrical nonlinearities and including statistically-based fracture phenomena. The model has been validated by comparing numerical results to continuum and fracture mechanics results as well as finite elements simulations, and then employed to study how structural aspects impact on hierarchical composite material properties. Results obtained with the numerical code highlight the dependence of stress distributions on matrix properties and reinforcement dispersion, geometry and properties, and how failure of sacrificial elements is directly involved in the damage tolerance of the material. Thanks to the rapidly developing field of nanocomposite manufacture, it is already possible to artificially create materials with multi-scale hierarchical reinforcements. The developed code could be a valuable support in the design and optimization of these advanced materials, drawing inspiration and going beyond biological materials with exceptional mechanical properties.

  20. The Plasma Wake Downstream of Lunar Topographic Obstacles: Preliminary Results from 2D Particle Simulations

    NASA Technical Reports Server (NTRS)

    Zimmerman, Michael I.; Farrell, W. M.; Snubbs, T. J.; Halekas, J. S.

    2011-01-01

    Anticipating the plasma and electrical environments in permanently shadowed regions (PSRs) of the moon is critical in understanding local processes of space weathering, surface charging, surface chemistry, volatile production and trapping, exo-ion sputtering, and charged dust transport. In the present study, we have employed the open-source XOOPIC code [I] to investigate the effects of solar wind conditions and plasma-surface interactions on the electrical environment in PSRs through fully two-dimensional pattic1e-in-cell simulations. By direct analogy with current understanding of the global lunar wake (e.g., references) deep, near-terminator, shadowed craters are expected to produce plasma "mini-wakes" just leeward of the crater wall. The present results (e.g., Figure I) are in agreement with previous claims that hot electrons rush into the crater void ahead of the heavier ions, fanning a negative cloud of charge. Charge separation along the initial plasma-vacuum interface gives rise to an ambipolar electric field that subsequently accelerates ions into the void. However, the situation is complicated by the presence of the dynamic lunar surface, which develops an electric potential in response to local plasma currents (e.g., Figure Ia). In some regimes, wake structure is clearly affected by the presence of the charged crater floor as it seeks to achieve current balance (i.e. zero net current to the surface).

  1. Ion Dynamics at a Rippled Quasi-parallel Shock: 2D Hybrid Simulations

    NASA Astrophysics Data System (ADS)

    Hao, Yufei; Lu, Quanming; Gao, Xinliang; Wang, Shui

    2016-05-01

    In this paper, two-dimensional hybrid simulations are performed to investigate ion dynamics at a rippled quasi-parallel shock. The results show that the ripples around the shock front are inherent structures of a quasi-parallel shock, and the re-formation of the shock is not synchronous along the surface of the shock front. By following the trajectories of the upstream ions, we find that these ions behave differently when they interact with the shock front at different positions along the shock surface. The upstream particles are transmitted more easily through the upper part of a ripple, and the corresponding bulk velocity downstream is larger, where a high-speed jet is formed. In the lower part of the ripple, the upstream particles tend to be reflected by the shock. Ions reflected by the shock may suffer multiple-stage acceleration when moving along the shock surface or trapped between the upstream waves and the shock front. Finally, these ions may escape further upstream or move downstream; therefore, superthermal ions can be found both upstream and downstream.

  2. An experimental and theoretical study on the kinetic isotope effect of C2H6 and C2D6 reaction with OH

    NASA Astrophysics Data System (ADS)

    Khaled, Fethi; Giri, Binod Raj; Szőri, Milán; Viskolcz, Béla; Farooq, Aamir

    2015-11-01

    We report experimental and theoretical results for the deuterated kinetic isotope effect (DKIE) of the reaction of OH with ethane (C2H6) and deuterated ethane (C2D6). The reactions were investigated behind reflected shock waves over 800-1350 K by monitoring OH radicals near 306.69 nm using laser absorption. In addition, high level CCSD(T)/cc-pV(T,Q)Z//MP2/cc-pVTZ quantum chemical and statistical rate theory calculations were performed which agreed very well with the experimental findings. The results reported herein provide the first experimental evidence that DKIE asymptotes to a value of 1.4 at high temperatures.

  3. Fully kinetic simulations of megajoule-scale dense plasma focus

    SciTech Connect

    Schmidt, A.; Link, A.; Tang, V.; Halvorson, C.; May, M.; Welch, D.; Meehan, B. T.; Hagen, E. C.

    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.

  4. Fully kinetic simulations of megajoule-scale dense plasma focus

    NASA Astrophysics Data System (ADS)

    Schmidt, A.; Link, A.; Welch, D.; Meehan, B. T.; Tang, V.; Halvorson, C.; May, M.; Hagen, E. C.

    2014-10-01

    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 1012 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.

  5. 2D conditional simulation of channels on wells using a random walk approach

    NASA Astrophysics Data System (ADS)

    Wang, Jiahua; Wang, Xiangbo; Ren, Changlin

    2009-03-01

    Channel modeling is one of the popular topics in the application of geostatistics to fluvial reservoir modeling. This paper presents an approach to designing channels which have a general flow direction through sand well locations and which avoid shale well locations. This approach is named the random walk on graphs of well locations, and is applied to model channel reservoirs. This modeling process consists of two parts: one direction walk modeling and two direction walk modeling. The first model aims to determine each channel location by the use of a transition probability with a random walk essentially in the main flow direction, say the north-south direction, while the second model simulates different channels that can be oriented in both directions, either from north to south or from south to north. In both parts of the model, the transition probability is estimated based on two coefficients: one is the correlation coefficient of channel observations; the other is the obstacle coefficient of non-channel observations. A case study with a dense array of 332 wells is presented using the proposed random walk model. For the purpose of model verification, channel maps created by the random walk are compared to the hand-drawn channel maps made by geologists. The results show a good agreement in both types of maps, but in contrast to the single map supplied by geologists, the random walk model is capable of generating many realizations of channel configuration, hence allowing for uncertainty evaluation. A limitation of this approach, related to the influence of the number of wells, is discussed.

  6. Observation and simulation of heterogeneous 2D water and solute flow processes in ditch beds for subsequent catchment modelling

    NASA Astrophysics Data System (ADS)

    Dages, Cecile; Samouelian, Anatja; Lanoix, Marthe; Dollinger, Jeanne; Chakkour, Sara; Chovelon, Gabrielle; Trabelsi, Khouloud; Voltz, Marc

    2015-04-01

    Ditches are involved in the transfer of pesticide to surface and groundwaters (e.g. Louchart et al., 2001). Soil horizons underlying ditch beds may present specific soil characteristics compared to neighbouring field soils due to erosion/deposition processes, to the specific biological activities (rooting dynamic and animal habitat) in the ditches (e.g. Vaughan et al., 2008) and to management practices (burning, dredging, mowing,...). Moreover, in contrast to percolation processes in field soils that can be assumed to be mainly 1D vertical, those occurring in the ditch beds are by essence 2D or even 3D. Nevertheless, due to a lake of knowledge, these specific aspects of transfer within ditch beds are generally omitted for hydrological simulation at the catchment scale (Mottes et al., 2014). Accordingly, the aims of this study were i) to characterize subsurface solute transfer through ditch beds and ii) to determine equivalent hydraulic parameters of the ditch beds for use in catchment scale hydrological simulations. A complementary aim was to evaluate the error in predictions performed when percolation in ditches is assumed to be similar to that in the neighbouring field soil. First, bromide transfer experiments were performed on undisturbed soil column (15 cm long with a 15 cm inner-diameter), horizontally and vertically sampled within each soil horizon underlying a ditch bed and within the neighboring field. Columns were sampled at the Roujan catchment (Hérault, France), which belongs to the long term Mediterranean hydrological observatory OMERE (Voltz and Albergel, 2002). Second, for each column, a set of parameters was determined by inverse optimization with mobile-immobile or dual permeability models, with CXTFIT (Toride et al., 1999) or with HYDRUS (Simunek et al., 1998). Third, infiltration and percolation in the ditch was simulated by a 2D flow domain approach considering the 2D variation in hydraulic properties of the cross section of a ditch bed. Last

  7. Simulating the mobility of meteoric 10Be in the landscape through a coupled soil-hillslope model (Be2D)

    NASA Astrophysics Data System (ADS)

    Campforts, Benjamin; Vanacker, Veerle; Vanderborght, Jan; Baken, Stijn; Smolders, Erik; Govers, Gerard

    2016-04-01

    Meteoric 10Be allows for the quantification of vertical and lateral soil fluxes over long time scales (103-105 yr). However, the mobility of meteoric 10Be in the soil system makes a translation of meteoric 10Be inventories into erosion and deposition rates complex. Here, we present a spatially explicit 2D model simulating the behaviour of meteoric 10Be on a hillslope. The model consists of two parts. The first component deals with advective and diffusive mobility of meteoric 10Be within the soil profile, and the second component describes lateral soil and meteoric 10Be fluxes over the hillslope. Soil depth is calculated dynamically, accounting for soil production through weathering as well as downslope fluxes of soil due to creep, water and tillage erosion. Synthetic model simulations show that meteoric 10Be inventories can be related to erosion and deposition across a wide range of geomorphological and pedological settings. Our results also show that meteoric 10Be can be used as a tracer to detect human impact on soil fluxes for soils with a high affinity for meteoric 10Be. However, the quantification of vertical mobility is essential for a correct interpretation of the observed variations in meteoric 10Be profiles and inventories. Application of the Be2D model to natural conditions using data sets from the Southern Piedmont (Bacon et al., 2012) and Appalachian Mountains (Jungers et al., 2009; West et al., 2013) allows to reliably constrain parameter values. Good agreement between simulated and observed meteoric 10Be concentrations and inventories is obtained with realistic parameter values. Furthermore, our results provide detailed insights into the processes redistributing meteoric 10Be at the soil-hillslope scale.

  8. 2D Lattice Boltzmann Simulation Of Chemical Reactions Within Rayleigh-Bénard And Poiseuille-Bénard Convection Systems

    NASA Astrophysics Data System (ADS)

    Amaya-Ventura, Gilberto; Rodríguez-Romo, Suemi

    2011-09-01

    This paper deals with the computational simulation of the reaction-diffusion-advection phenomena emerging in Rayleigh-Bénard (RB) and Poiseuille-Bénard reactive convection systems. We use the Boussinesq's approximation for buoyancy forces and the Lattice Boltzmann method (LBM). The first kinetic mesoscopic model proposed here is based on the discrete Boltzmann equation needed to solve the momentum balance coupled with buoyancy forces. Then, a second lattice Boltzmann algorithm is applied to solve the reaction-diffusion-advection equation to calculate the evolution of the chemical species concentration. We use a reactive system composed by nitrous oxide (so call laughing gas) in air as an example; its spatio-temporal decomposition is calculated. Two cases are considered, a rectangular enclosed cavity and an open channel. The simulations are performed at low Reynolds numbers and in a steady state between the first and second thermo-hydrodynamic instabilities. The results presented here, for the thermo-hydrodynamic behavior, are in good agreement with experimental data; while our| chemical kinetics simulation yields expected results. Some applications of our approach are related to chemical reactors and atmospheric phenomena, among others.

  9. Simulations of the C-2/C-2U Field Reversed Configurations with the Q2D code

    NASA Astrophysics Data System (ADS)

    Onofri, Marco; Dettrick, Sean; Barnes, Daniel; Tajima, Toshiki; TAE Team

    2015-11-01

    C-2U was built to sustain advanced beam-driven FRCs for 5 + ms. The Q2D transport code is used to simulate the evolution of C-2U discharges and to study sustainment via fast ion current and pressure, with the latter comparable to the thermal plasma pressure. The code solves the MHD equations together with source terms due to neutral beams, which are calculated by a Monte Carlo method. We compare simulations with experimental results obtained in the HPF14 regime of C-2 (6 neutral beams with energy of 20 keV and total power of 4.2 MW). All simulations start from an initial equilibrium and transport coefficients are chosen to match experimental data. The best agreement is obtained when utilizing an enhanced energy transfer between fast ions and the plasma, which may be an indication of anomalous heating due to beneficial beam-plasma instabilities. Similar simulations of C-2U (neutral beam power increased to 10 + MW and angled beam injection) are compared with experimental results, where a steady state has been obtained for 5 + ms, correlated with the neutral beam pulse and limited by engineering constraints.

  10. FireStem2D--a two-dimensional heat transfer model for simulating tree stem injury in fires.

    PubMed

    Chatziefstratiou, Efthalia K; Bohrer, Gil; Bova, Anthony S; Subramanian, Ravishankar; Frasson, Renato P M; Scherzer, Amy; Butler, Bret W; Dickinson, Matthew B

    2013-01-01

    FireStem2D, a software tool for predicting tree stem heating and injury in forest fires, is a physically-based, two-dimensional model of stem thermodynamics that results from heating at the bark surface. It builds on an earlier one-dimensional model (FireStem) and provides improved capabilities for predicting fire-induced mortality and injury before a fire occurs by resolving stem moisture loss, temperatures through the stem, degree of bark charring, and necrotic depth around the stem. We present the results of numerical parameterization and model evaluation experiments for FireStem2D that simulate laboratory stem-heating experiments of 52 tree sections from 25 trees. We also conducted a set of virtual sensitivity analysis experiments to test the effects of unevenness of heating around the stem and with aboveground height using data from two studies: a low-intensity surface fire and a more intense crown fire. The model allows for improved understanding and prediction of the effects of wildland fire on injury and mortality of trees of different species and sizes.

  11. FireStem2D – A Two-Dimensional Heat Transfer Model for Simulating Tree Stem Injury in Fires

    PubMed Central

    Chatziefstratiou, Efthalia K.; Bohrer, Gil; Bova, Anthony S.; Subramanian, Ravishankar; Frasson, Renato P. M.; Scherzer, Amy; Butler, Bret W.; Dickinson, Matthew B.

    2013-01-01

    FireStem2D, a software tool for predicting tree stem heating and injury in forest fires, is a physically-based, two-dimensional model of stem thermodynamics that results from heating at the bark surface. It builds on an earlier one-dimensional model (FireStem) and provides improved capabilities for predicting fire-induced mortality and injury before a fire occurs by resolving stem moisture loss, temperatures through the stem, degree of bark charring, and necrotic depth around the stem. We present the results of numerical parameterization and model evaluation experiments for FireStem2D that simulate laboratory stem-heating experiments of 52 tree sections from 25 trees. We also conducted a set of virtual sensitivity analysis experiments to test the effects of unevenness of heating around the stem and with aboveground height using data from two studies: a low-intensity surface fire and a more intense crown fire. The model allows for improved understanding and prediction of the effects of wildland fire on injury and mortality of trees of different species and sizes. PMID:23894599

  12. MONTE GENEROSO ROCKFALL FIELD TEST (SWITZERLAND): Real size experiment to constraint 2D and 3D rockfall simulations

    NASA Astrophysics Data System (ADS)

    Humair, F.; Matasci, B.; Carrea, D.; Pedrazzini, A.; Loye, A.; Pedrozzi, G.; Nicolet, P.; Jaboyedoff, M.

    2012-04-01

    account the results of the experimental testing are performed and compared with the a-priori simulations. 3D simulations were performed using a software that takes into account the effect of the forest cover in the blocky trajectory (RockyFor 3D) and an other that neglects this aspect (Rotomap; geo&soft international). 2D simulation (RocFall; Rocscience) profiles were located in the blocks paths deduced from 3D simulations. The preliminary results show that: (1) high speed movies are promising and allow us to track the blocks using video software, (2) the a-priori simulations tend to overestimate the runout distance which is certainly due to an underestimation of the obstacles as well as the breaking of the failing rocks which is not taken into account in the models, (3) the trajectories deduced from both a-priori simulation and real size experiment highlights the major influence of the channelized slope morphology on rock paths as it tends to follow the flow direction. This indicates that the 2D simulation have to be performed along the line of flow direction.

  13. Analysis of Highly-Resolved Simulations of 2-D Humps Toward Improvement of Second-Moment Closures

    NASA Technical Reports Server (NTRS)

    Jeyapaul, Elbert; Rumsey Christopher

    2013-01-01

    Fully resolved simulation data of flow separation over 2-D humps has been used to analyze the modeling terms in second-moment closures of the Reynolds-averaged Navier- Stokes equations. Existing models for the pressure-strain and dissipation terms have been analyzed using a priori calculations. All pressure-strain models are incorrect in the high-strain region near separation, although a better match is observed downstream, well into the separated-flow region. Near-wall inhomogeneity causes pressure-strain models to predict incorrect signs for the normal components close to the wall. In a posteriori computations, full Reynolds stress and explicit algebraic Reynolds stress models predict the separation point with varying degrees of success. However, as with one- and two-equation models, the separation bubble size is invariably over-predicted.

  14. Simulation of picloram, atrazine, and simazine leaching through two New Zealand soils and into groundwater using HYDRUS-2D

    NASA Astrophysics Data System (ADS)

    Pang, Liping; Close, Murray E.; Watt, James P. C.; Vincent, Keith W.

    2000-06-01

    Two 15 m×15 m field plots, a Te Awa silt loam and a Twyford fine sandy loam, located in Hawkes Bay, New Zealand, were applied with bromide, picloram, atrazine, and simazine. The Te Awa subsoil was a heterogeneous coarse sand and sandy gravel, and the Twyford subsoil was a more homogenous fine sandy loam. The underlying aquifers were composed of alluvial gravels at both sites with the water tables generally between 4-5 m below ground level. The sites were monitored for 2.2-3.5 years at approximately monthly intervals using suction cups in the unsaturated zone and monitoring wells in groundwater. HYDRUS-2D was used to simulate water movement and solute transport in soil and groundwater in a domain with a depth of 10 m and length of 68 m, including a 4.5-m unsaturated zone. The model simulated well the general trend of field observations for soil water content ( θ) and potential ( ψs), and the values matched better for the soils with less heterogeneity. For the soils with significant surface cracks, the simulated θ values were overestimated. On the other hand, for the soil layer perching on top of a less permeable layer, the simulated θ values were underestimated. Simulated pesticide concentrations using the "best available literature values" (BALVs) of organic carbon distribution coefficient ( Koc) and half-life ( T1/2) were generally lower than those observed. At early times in the trails, most simulations using BALVs were still within the same order of magnitude as observed concentrations for the shallow depths. However, at greater depths and later times, there were major differences between observed and simulated concentrations. The model was then calibrated for Koc and T1/2 values using observed data with an aid of the PEST optimisation package. Despite higher organic contents found in the topsoil, optimised Koc values for pesticides were consistently lower for the topsoil than for the subsoil, and were also lower than the BALVs except for picloram, possibly

  15. Introducing Michaelis-Menten Kinetics through Simulation

    ERIC Educational Resources Information Center

    Halkides, Christopher J.; Herman, Russell

    2007-01-01

    We describe a computer tutorial that introduces the concept of the steady state in enzyme kinetics. The tutorial allows students to produce graphs of the concentrations of free enzyme, enzyme-substrate complex, and product versus time in order to learn about the approach to steady state. By using a range of substrate concentrations and rate…

  16. KINEXP: Computer Simulation in Enzyme Kinetics.

    ERIC Educational Resources Information Center

    Gelpi, Josep Lluis; Domenech, Carlos

    1988-01-01

    Describes a program which allows students to identify and characterize several kinetic inhibitory mechanisms. Uses the generic model of reversible inhibition of a monosubstrate enzyme but can be easily modified to run other models such as bisubstrate enzymes. Uses MS-DOS BASIC. (MVL)

  17. Calibration of Parameters in Beta-Delta HMX Phase Transformation Kinetics Using Computer Simulations

    SciTech Connect

    Wemhoff, A P; Burnham, A K

    2005-11-17

    The kinetics of the beta-delta solid-solid phase transformation of HMX (nitramine octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) were modeled in ALE2D using four similar equilibrium-inhibited nucleation-growth models: a reversible set of Arrhenius kinetics following a LANL model, and three sets of kinetics derived based on an autocatalytic model using the bidirectional reaction formalism. The parameters for the bidirectional kinetics models were calibrated using simulations of two experimental setup scenarios where experimental data is available: 165 C XRD and SITI. In this calibration, the transition enthalpy and activation energy values were kept constant, while the frequency factors were iterated to achieve results similar to those provided by the experiments. This process yielded six unique sets of kinetic parameters that describe the phase transformation: a pair of sets for each of the three bidirectional kinetics models. The models calibrated using 165 C XRD data showed good agreement with LX-04 STEX experimental results, while the SITI-based models were in good agreement with the LANL model and PBX-9501 STEX experimental data. These bidirectional models were also shown to require less computational effort than the LANL model.

  18. Simulating Dynamic Stall in a 2D VAWT: Modeling strategy, verification and validation with Particle Image Velocimetry data

    NASA Astrophysics Data System (ADS)

    Simão Ferreira, C. J.; Bijl, H.; van Bussel, G.; van Kuik, G.

    2007-07-01

    The implementation of wind energy conversion systems in the built environment renewed the interest and the research on Vertical Axis Wind Turbines (VAWT), which in this application present several advantages over Horizontal Axis Wind Turbines (HAWT). The VAWT has an inherent unsteady aerodynamic behavior due to the variation of angle of attack with the angle of rotation, perceived velocity and consequentially Reynolds number. The phenomenon of dynamic stall is then an intrinsic effect of the operation of a Vertical Axis Wind Turbine at low tip speed ratios, having a significant impact in both loads and power. The complexity of the unsteady aerodynamics of the VAWT makes it extremely attractive to be analyzed using Computational Fluid Dynamics (CFD) models, where an approximation of the continuity and momentum equations of the Navier-Stokes equations set is solved. The complexity of the problem and the need for new design approaches for VAWT for the built environment has driven the authors of this work to focus the research of CFD modeling of VAWT on: •comparing the results between commonly used turbulence models: URANS (Spalart-Allmaras and k-epsilon) and large eddy models (Large Eddy Simulation and Detached Eddy Simulation) •verifying the sensitivity of the model to its grid refinement (space and time), •evaluating the suitability of using Particle Image Velocimetry (PIV) experimental data for model validation. The 2D model created represents the middle section of a single bladed VAWT with infinite aspect ratio. The model simulates the experimental work of flow field measurement using Particle Image Velocimetry by Simão Ferreira et al for a single bladed VAWT. The results show the suitability of the PIV data for the validation of the model, the need for accurate simulation of the large eddies and the sensitivity of the model to grid refinement.

  19. PC2D simulation and optimization of the selective emitter solar cells fabricated by screen printing phosphoric paste method

    NASA Astrophysics Data System (ADS)

    Jia, Xiaojie; Ai, Bin; Deng, Youjun; Xu, Xinxiang; Peng, Hua; Shen, Hui

    2015-08-01

    On the basis of perfect PC2D simulation to the measured current density vs voltage (J-V) curve of the best selective emitter (SE) solar cell fabricated by the CSG Company using the screen printing phosphoric paste method, we systematically investigated the effect of the parameters of gridline, base, selective emitter, back surface field (BSF) layer and surface recombination rate on performance of the SE solar cell. Among these parameters, we identified that the base minority carrier lifetime, the front and back surface recombination rate and the ratio of the sheet-resistance of heavily and lightly doped region are the four largest efficiency-affecting factors. If all the parameters have ideal values, the SE solar cell fabricated on a p-type monocrystalline silicon wafer can even obtain the efficiency of 20.45%. In addition, the simulation also shows that fine gridline combining dense gridline and increasing bus bar number while keeping the lower area ratio can offer the other ways to improve the efficiency.

  20. 2D simulation of active species and ozone production in a multi-tip DC air corona discharge

    NASA Astrophysics Data System (ADS)

    Meziane, M.; Eichwald, O.; Sarrette, J. P.; Ducasse, O.; Yousfi, M.

    2011-11-01

    The present paper shows for the first time in the literature a complete 2D simulation of the ozone production in a DC positive multi-tip to plane corona discharge reactor crossed by a dry air flow at atmospheric pressure. The simulation is undertaken until 1 ms and involves tens of successive discharge and post-discharge phases. The air flow is stressed by several monofilament corona discharges generated by a maximum of four anodic tips distributed along the reactor. The nonstationary hydrodynamics model for reactive gas mixture is solved using the commercial FLUENT software. During each discharge phase, thermal and vibrational energies as well as densities of radical and metastable excited species are locally injected as source terms in the gas medium surrounding each tip. The chosen chemical model involves 10 neutral species reacting following 24 reactions. The obtained results allow us to follow the cartography of the temperature and the ozone production inside the corona reactor as a function of the number of high voltage anodic tips.

  1. Probabilistic hazard analysis of dense Pyroclastic Density Currents at Vesuvius (Italy) via parametric uncertainty characterization of TITAN2D numerical simulator

    NASA Astrophysics Data System (ADS)

    Tierz, Pablo; Ramona Stefanescu, Elena; Sandri, Laura; Patra, Abani; Marzocchi, Warner; Sulpizio, Roberto

    2014-05-01

    Probabilistic hazard assessments of Pyroclastic Density Currents (PDCs) are of great interest for decision-making purposes. However, there is a limited number of published works available on this topic. Recent advances in computation and statistical methods are offering new opportunities beyond the classical Monte Carlo (MC) sampling which is known as a simple and robust method but it usually turns out to be slow and computationally intractable. In this work, Titan2D numerical simulator has been coupled to Polynomial Chaos Quadrature (PCQ) to propagate the simulator parametric uncertainty and compute VEI-based probabilistic hazard maps of dense PDCs formed as a result of column collapse at Vesuvius volcano, Italy. Due to the lack of knowledge about the exact conditions under which these PDCs will form, Probability Distribution Functions (PDFs) are assigned to the simulator input parameters (Bed Friction Angle and Volume) according to three VEI sizes. Uniform distributions were used for both parameters since there is insufficient information to assume that any value in the range is more likely that any other value. Reasonable (and compatible) ranges for both variables were constrained according to past eruptions at Vesuvius volcanic system. On the basis of reasoning above a number of quadrature points were taken within those ranges, which resulted in one execution of the TITAN2D code at each quadrature point. With a computational cost several orders of magnitude smaller than MC, exceedance probabilities for a given threshold of flow depth (and conditional to the occurrence of VEI3, VEI4 and VEI5 eruptions) were calculated using PCQ. Moreover, PCQ can be run at different threshold values of the same output variable (flow depth, speed, kinetic energy, …) and, therefore, it can serve to compute Exceedance Probability curves (aka hazard curves) at singular points inside the hazard domain, representing the most important and useful scientific input to quantitative risk

  2. Kinetic particle simulation of discharge and wall erosion of a Hall thruster

    SciTech Connect

    Cho, Shinatora; Komurasaki, Kimiya; Arakawa, Yoshihiro

    2013-06-15

    The primary lifetime limiting factor of Hall thrusters is the wall erosion caused by the ion induced sputtering, which is predominated by dielectric wall sheath and pre-sheath. However, so far only fluid or hybrid simulation models were applied to wall erosion and lifetime studies in which this non-quasi-neutral and non-equilibrium area cannot be treated directly. Thus, in this study, a 2D fully kinetic particle-in-cell model was presented for Hall thruster discharge and lifetime simulation. Because the fully kinetic lifetime simulation was yet to be achieved so far due to the high computational cost, the semi-implicit field solver and the technique of mass ratio manipulation was employed to accelerate the computation. However, other artificial manipulations like permittivity or geometry scaling were not used in order to avoid unrecoverable change of physics. Additionally, a new physics recovering model for the mass ratio was presented for better preservation of electron mobility at the weakly magnetically confined plasma region. The validity of the presented model was examined by various parametric studies, and the thrust performance and wall erosion rate of a laboratory model magnetic layer type Hall thruster was modeled for different operation conditions. The simulation results successfully reproduced the measurement results with typically less than 10% discrepancy without tuning any numerical parameters. It is also shown that the computational cost was reduced to the level that the Hall thruster fully kinetic lifetime simulation is feasible.

  3. Rayleigh-Benard Simulation using Gas-Kinetic BGK Scheme in the Incompressible Limit

    NASA Technical Reports Server (NTRS)

    Xu, Kun; Lui, Shiu-Hong

    1998-01-01

    In this paper, a gas-kinetic BGK model is constructed for the Rayleigh-Benard thermal convection in the incompressible flow limit, where the flow field and temperature field are described by two coupled BGK models. Since the collision times and pseudo-temperature in the corresponding BGK models can be different, the Prandtl number can be changed to any value instead of a fixed Pr=1 in the original BGK model. The 2D Rayleigh-Benard thermal convection is studied and numerical results are compared with theoretical ones as well as other simulation results.

  4. 2D hybrid simulations of super-diffusion at the magnetopause driven by Kelvin-Helmholtz instability

    SciTech Connect

    Cowee, Misa M; Winske, Dan; Gary, S Peter

    2009-01-01

    This manuscript describes the self-consistent simulation of diffusion at the magnetopause driven by Kelvin-Helmholtz (KH) instability. Two-dimensional hybrid (kinetic ions, fluid electrons) simulations of the most KH-unstable configuration where the shear flow is oriented perpendicular to the uniform magnetic field are carried out. The motion of the simulation particles are tracked during the run and their mean-square displacement normal to the magnetopause is calculated from which diffusion coefficients are determined. The diffusion coefficients are found to be time dependent, with D{sub x} {proportional_to} t{sup {alpha}}, where {alpha} > 1. Additionally, the probability distribution functions (PDF) of the 'jump lengths' the particles make over time are found to be non-gaussian. Such time-dependent diffusion coefficients and non-gaussian PDF's have been associated with so-called 'super-diffusion', in which diffusive mixing of particles is enhanced over classical diffusion. The results indicate that while turbulence associated with the break-down of vortices contributes to this enhanced diffusion, it is the growth of large-scale, coherent vortices is the more important process in facilitating it.

  5. Long term 2D gravel-bed river morphodynamics simulations using morphological factor: are final configurations always reliable?

    NASA Astrophysics Data System (ADS)

    Vanzo, Davide; Siviglia, Annunziato; Zolezzi, Guido

    2014-05-01

    In last decades, pushed by an increasing interest in environmental problems and supported by an exponential growth of computational capability, novel numerical methods and models have been developed. Despite the progress in parallel computing, computational time is still one of the main bottlenecks when dealing with long term environmental simulations. To overcome such time constraint in morphodynamic models, artificial acceleration of bed evolution has been implemented with different strategies (e.g. Roelvink 2006). The key idea is to accelerate the morphological evolution increasing the discrete bottom variations of a given "morphological factor" during numerical integration thus considerably speeding up computational time. On the other hand, an artificial alteration of the governing equations is put forward, for which related numerical and physical consequences are not completely known. The present work investigates the role of the morphological factor in numerical simulations of a well-defined, 2D reach-scale process in river morphodynamics, which can be taken as a benchmark for the established knowledge made available from theoretical and physical scale models developed in the past decades. The chosen process is the evolution of free migrating bars in a straight channel. The numerical morphodynamic model used in this work is GIAMT2D (Siviglia et al. 2013), which solves the governing system of shallow water and Exner equations following a fully coupled approach with a finite volume method on unstructured triangular grids. By processing numerical outcomes also through Continuous Wavelet Transform, the differences in free migrating bars properties (temporal evolution and equilibrium values of wavelength, amplitude, celerity) are investigated in simple test cases with different values of the morphological factor. Numerical results are compared with available analytical theories for free bars. The outcomes highlight the consequences of using the morphological

  6. Kinetic Monte Carlo simulations of proton conductivity

    NASA Astrophysics Data System (ADS)

    Masłowski, T.; Drzewiński, A.; Ulner, J.; Wojtkiewicz, J.; Zdanowska-Frączek, M.; Nordlund, K.; Kuronen, A.

    2014-07-01

    The kinetic Monte Carlo method is used to model the dynamic properties of proton diffusion in anhydrous proton conductors. The results have been discussed with reference to a two-step process called the Grotthuss mechanism. There is a widespread belief that this mechanism is responsible for fast proton mobility. We showed in detail that the relative frequency of reorientation and diffusion processes is crucial for the conductivity. Moreover, the current dependence on proton concentration has been analyzed. In order to test our microscopic model the proton transport in polymer electrolyte membranes based on benzimidazole C7H6N2 molecules is studied.

  7. Frequency distribution of the amide-I vibration sorted by residues in Amyloid fibrils revealed by 2D-IR measurements and simulations

    PubMed Central

    Falvo, Cyril; Zhuang, Wei; Kim, Yung Sam; Axelsen, Paul H.; Hochstrasser, Robin M.; Mukamel, Shaul

    2012-01-01

    The infrared optical response of Amyloid Fibrils Aβ1–40 is investigated. Simulations of two models corresponding to different protonation states are compared with experiment. The simulations reveal that vibrational frequency distributions inside the fibrils are dominated by sidechain fluctuations. We further confirm earlier suggestions based on 2D-IR measurements that water molecules can be trapped inside the fibrils. PMID:22338639

  8. Kinetic transport simulation of energetic particles

    NASA Astrophysics Data System (ADS)

    Sheng, He; Waltz, R. E.

    2016-05-01

    A kinetic transport code (EPtran) is developed for the transport of the energetic particles (EPs). The EPtran code evolves the EP distribution function in radius, energy, and pitch angle phase space (r, E, λ) to steady state with classical slowing down, pitch angle scattering, as well as radial and energy transport of the injected EPs (neutral beam injection (NBI) or fusion alpha). The EPtran code is illustrated by treating the transport of NBI fast ions from high-n ITG/TEM micro-turbulence and EP driven unstable low-n Alfvén eigenmodes (AEs) in a well-studied DIII-D NBI heated discharge with significant AE central core loss. The kinetic transport code results for this discharge are compared with previous study using a simple EP density moment transport code ALPHA (R.E. Waltz and E.M. Bass 2014 Nucl. Fusion 54 104006). The dominant EP-AE transport is treated with a local stiff critical EP density (or equivalent pressure) gradient radial transport model modified to include energy-dependence and the nonlocal effects EP drift orbits. All previous EP transport models assume that the EP velocity space distribution function is not significantly distorted from the classical ‘no transport’ slowing down distribution. Important transport distortions away from the slowing down EP spectrum are illustrated by a focus on the coefficient of convection: EP energy flux divided by the product of EP average energy and EP particle flux.

  9. A 2-D FEM thermal model to simulate water flow in a porous media: Campi Flegrei caldera case study

    NASA Astrophysics Data System (ADS)

    Romano, V.; Tammaro, U.; Capuano, P.

    2012-05-01

    Volcanic and geothermal aspects both exist in many geologically young areas. In these areas the heat transfer process is of fundamental importance, so that the thermal and fluid-dynamic processes characterizing a viscous fluid in a porous medium are very important to understand the complex dynamics of the these areas. The Campi Flegrei caldera, located west of the city of Naples, within the central-southern sector of the large graben of Campanian plain, is a region where both volcanic and geothermal phenomena are present. The upper part of the geothermal system can be considered roughly as a succession of volcanic porous material (tuff) saturated by a mixture formed mainly by water and carbon dioxide. We have implemented a finite elements approach in transient conditions to simulate water flow in a 2-D porous medium to model the changes of temperature in the geothermal system due to magmatic fluid inflow, accounting for a transient phase, not considered in the analytical solutions and fluid compressibility. The thermal model is described by means of conductive/convective equations, in which we propose a thermal source represented by a parabolic shape function to better simulate an increase of temperature in the central part (magma chamber) of a box, simulating the Campi Flegrei caldera and using more recent evaluations, from literature, for the medium's parameters (specific heat capacity, density, thermal conductivity, permeability). A best-fit velocity for the permeant is evaluated by comparing the simulated temperatures with those measured in wells drilled by Agip (Italian Oil Agency) in the 1980s in the framework of geothermal exploration. A few tens of days are enough to reach the thermal steady state, showing the quick response of the system to heat injection. The increase in the pressure due to the heat transport is then used to compute ground deformation, in particular the vertical displacements characteristics of the Campi Flegrei caldera behaviour. The

  10. TITAN2D simulations of pyroclastic flows at Cerro Machín Volcano, Colombia: Hazard implications

    NASA Astrophysics Data System (ADS)

    Murcia, H. F.; Sheridan, M. F.; Macías, J. L.; Cortés, G. P.

    2010-03-01

    Cerro Machín is a dacitic tuff ring located in the central part of the Colombian Andes. It lies at the southern end of the Cerro Bravo-Cerro Machín volcanic belt. This volcano has experienced at least six major explosive eruptions during the last 5000 years. These eruptions have generated pyroclastic flows associated with Plinian activity that have traveled up to 8 km from the crater, and pyroclastic flows associated with Vulcanian activity with shorter runouts of 5 km from the source. Today, some 21,000 people live within a 8 km radius of Cerro Machín. The volcano is active with fumaroles and has shown increasing seismic activity since 2004, and therefore represents a potentially increasing threat to the local population. To evaluate the possible effects of future eruptions that may generate pyroclastic density currents controlled by granular flow dynamics we performed flow simulations with the TITAN2D code. These simulations were run in all directions around the volcano, using the input parameters of the largest eruption reported. The results show that an eruption of 0.3 km 3 of pyroclastic flows from a collapsing Plinian column would travel up to 9 km from the vent, emplacing a deposit thicker than 60 m within the Toche River valley. Deposits >45 m thick can be expected in the valleys of San Juan, Santa Marta, and Azufral creeks, while 30 m thick deposits could accumulate within the drainages of the Tochecito, Bermellón, and Coello Rivers. A minimum area of 56 km 2 could be affected directly by this kind of eruption. In comparison, Vulcanian column-collapse pyroclastic flows of 0.1 km 3 would travel up to 6 km from the vent depositing >45 m thick debris inside the Toche River valley and more than 30 m inside the valleys of San Juan, Santa Marta, and Azufral creeks. The minimum area that could be affected directly by this kind of eruption is 33 km 2. The distribution and thickness of the deposits obtained by these simulations are consistent with the hazard

  11. Drift-Kinetic Simulations of Neoclassical Transport

    SciTech Connect

    Belli, E. A.; Candy, J.

    2008-11-01

    We present results from numerical studies of neoclassical transport for multi-species plasmas. The code, NEO, provides a first-principles based calculation of the neoclassical transport coefficients directly from solution of the distribution function by solving a hierarchy of equations derived by expanding the fundamental drift-kinetic equation in powers of {rho}{sub *i}, the ratio of the ion gyroradius to system size. It extends previous studies by including the self-consistent coupling of electrons and multiple ion species and strong toroidal rotation effects. Systematic calculations of the second-order particle and energy fluxes and first-order plasma flows and bootstrap current and comparisons with existing theories are given for multi-species plasmas. The ambipolar relation {sigma}{sub a}z{sub a}{gamma}{sub a} = 0, which can only be maintained with complete cross-species collisional coupling, is confirmed. The effects of plasma shaping are also explored.

  12. Global kinetic explorer: a new computer program for dynamic simulation and fitting of kinetic data.

    PubMed

    Johnson, Kenneth A; Simpson, Zachary B; Blom, Thomas

    2009-04-01

    We describe a new dynamic kinetic simulation program that allows multiple data sets to be fit simultaneously to a single model based on numerical integration of the rate equations describing the reaction mechanism. Unlike other programs that allow fitting based on numerical integration of rate equations, in the dynamic simulation rate constants, output factors, and starting concentrations of reactants can be scrolled while observing the change in the shape of the simulated reaction curves. Fast dynamic simulation facilitates the exploration of initial parameters that serve as the starting point for nonlinear regression in fitting data and facilitates exploration of the relationships between individual constants and observable reactions. The exploration of parameter space by dynamic simulation provides a powerful tool for learning kinetics and for evaluating the extent to which parameters are constrained by the data. This feature is critical to avoid overly complex models that are not supported by the data.

  13. Pedestal Fueling Simulations with a Coupled Kinetic-kinetic Plasma-neutral Transport Code

    SciTech Connect

    D.P. Stotler, C.S. Chang, S.H. Ku, J. Lang and G.Y. Park

    2012-08-29

    A Monte Carlo neutral transport routine, based on DEGAS2, has been coupled to the guiding center ion-electron-neutral neoclassical PIC code XGC0 to provide a realistic treatment of neutral atoms and molecules in the tokamak edge plasma. The DEGAS2 routine allows detailed atomic physics and plasma-material interaction processes to be incorporated into these simulations. The spatial pro le of the neutral particle source used in the DEGAS2 routine is determined from the uxes of XGC0 ions to the material surfaces. The kinetic-kinetic plasma-neutral transport capability is demonstrated with example pedestal fueling simulations.

  14. Kinetic Simulations of Ion Beam Neutralization

    SciTech Connect

    Chang, O.; Wang, J.

    2011-05-20

    Full particle PIC simulations are performed to study the neutralization of an ion beam in the cohesionless, mesothermal regime. Simulations further confirmed that neutralization is achieved through interactions between the trapped electrons and the potential well established by the propagation of the beam front along the beam direction and is not through plasma instabilities as previous studies suggested. In the transverse direction, the process is similar to that of the expansion of mesothermal plasma into vacuum. Parametric simulations are also performed to investigate the effects of beam radius and domain boundary condition on the neutralization process. The results suggests that, while the qualitative behavior may be similar in ground tests, quantitative parameters such as the beam potential will be affected significantly by the vacuum chamber because of the limits imposed on the expansion process by the finite chamber space.

  15. Kinetic energy of rainfall simulation nozzles

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Different spray nozzles are used frequently to simulate natural rain for soil erosion and chemical transport, particularly phosphorous (P), studies. Oscillating VeeJet nozzles are used mostly in soil erosion research while constant spray FullJet nozzles are commonly used for P transport. Several ch...

  16. Issues in Kinetic Edge Turbulence Simulation

    NASA Astrophysics Data System (ADS)

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

    2006-10-01

    Simulations of trapped electron modes are underway using GEM [1,2], a global electromagnetic gyrokinetic delta-f simulation with collisions. We report results with no temperature gradient so that ITG and ETG instabilities are not present. For typical weak density gradient core values, the CTEM is dominant. However, for steeper density gradient edge values, higher k drift-waves are most unstable [J. Lang this mtg.]. For the weaker density gradient core case, nonlinear simulations using GEM are routine. For the steeper gradient edge case, the nonlinear fluctuations are very high and a stationary state has not been obtained. More physics, e.g. profile variation and equilibrium ExB shear flow should be significantly stabilizing, and may make such simulations feasible using standard delta-f techniques. These features are fully implemented in GEM and research is ongoing. One approach to addressing the high fluctuation levels in the edge turbulence regime is the particle-continuum method [3]. A new scheme that periodically resets the particle weights, using a Maxwellian particle load is being tested in GEM [Y. Chen this mtg.] and will be discussed. [1] Y. Chen, S. Parker, J. Comput. Phys. 189 463 (2003). [2] Y. Chen, S. Parker, accepted, available on-line, J. Comput. Phys. (2006). [4] S. Vadlamani, S. Parker, Y. Chen and C. Kim, Comput. Phys. Comm. 164 209 (2004).

  17. The modular approach enables a fully ab initio simulation of the contacts between 3D and 2D materials

    NASA Astrophysics Data System (ADS)

    Fediai, Artem; Ryndyk, Dmitry A.; Cuniberti, Gianaurelio

    2016-10-01

    Up to now, the electrical properties of the contacts between 3D metals and 2D materials have never been computed at a fully ab initio level due to the huge number of atomic orbitals involved in a current path from an electrode to a pristine 2D material. As a result, there are still numerous open questions and controversial theories on the electrical properties of systems with 3D/2D interfaces—for example, the current path and the contact length scalability. Our work provides a first-principles solution to this long-standing problem with the use of the modular approach, a method which rigorously combines a Green function formalism with the density functional theory (DFT) for this particular contact type. The modular approach is a general approach valid for any 3D/2D contact. As an example, we apply it to the most investigated among 3D/2D contacts—metal/graphene contacts—and show its abilities and consistency by comparison with existing experimental data. As it is applicable to any 3D/2D interface, the modular approach allows the engineering of 3D/2D contacts with the pre-defined electrical properties.

  18. The modular approach enables a fully ab initio simulation of the contacts between 3D and 2D materials.

    PubMed

    Fediai, Artem; Ryndyk, Dmitry A; Cuniberti, Gianaurelio

    2016-10-01

    Up to now, the electrical properties of the contacts between 3D metals and 2D materials have never been computed at a fully ab initio level due to the huge number of atomic orbitals involved in a current path from an electrode to a pristine 2D material. As a result, there are still numerous open questions and controversial theories on the electrical properties of systems with 3D/2D interfaces-for example, the current path and the contact length scalability. Our work provides a first-principles solution to this long-standing problem with the use of the modular approach, a method which rigorously combines a Green function formalism with the density functional theory (DFT) for this particular contact type. The modular approach is a general approach valid for any 3D/2D contact. As an example, we apply it to the most investigated among 3D/2D contacts-metal/graphene contacts-and show its abilities and consistency by comparison with existing experimental data. As it is applicable to any 3D/2D interface, the modular approach allows the engineering of 3D/2D contacts with the pre-defined electrical properties.

  19. Synthesis of wavelet envelope in 2-D random media having power-law spectra: comparison with FD simulations

    NASA Astrophysics Data System (ADS)

    Sato, Haruo; Fehler, Michael C.

    2016-10-01

    The envelope broadening and the peak delay of the S-wavelet of a small earthquake with increasing travel distance are results of scattering by random velocity inhomogeneities in the earth medium. As a simple mathematical model, Sato proposed a new stochastic synthesis of the scalar wavelet envelope in 3-D von Kármán type random media when the centre wavenumber of the wavelet is in the power-law spectral range of the random velocity fluctuation. The essential idea is to split the random medium spectrum into two components using the centre wavenumber as a reference: the long-scale (low-wavenumber spectral) component produces the peak delay and the envelope broadening by multiple scattering around the forward direction; the short-scale (high-wavenumber spectral) component attenuates wave amplitude by wide angle scattering. The former is calculated by the Markov approximation based on the parabolic approximation and the latter is calculated by the Born approximation. Here, we extend the theory for the envelope synthesis of a wavelet in 2-D random media, which makes it easy to compare with finite difference (FD) simulation results. The synthetic wavelet envelope is analytically written by using the random medium parameters in the angular frequency domain. For the case that the power spectral density function of the random velocity fluctuation has a steep roll-off at large wavenumbers, the envelope broadening is small and frequency independent, and scattering attenuation is weak. For the case of a small roll-off, however, the envelope broadening is large and increases with frequency, and the scattering attenuation is strong and increases with frequency. As a preliminary study, we compare synthetic wavelet envelopes with the average of FD simulation wavelet envelopes in 50 synthesized random media, which are characterized by the RMS fractional velocity fluctuation ε = 0.05, correlation scale a = 5 km and the background wave velocity V0 = 4 km s-1. We use the radiation

  20. Synthesis of Wavelet Envelope in 2-D Random Media Having Power-Law Spectra: Comparison with FD Simulations

    NASA Astrophysics Data System (ADS)

    Sato, Haruo; Fehler, Michael C.

    2016-07-01

    The envelope broadening and the peak delay of the S-wavelet of a small earthquake with increasing travel distance are results of scattering by random velocity inhomogeneities in the earth medium. As a simple mathematical model, Sato (2016) proposed a new stochastic synthesis of the scalar wavelet envelope in 3-D von Kármán type random media when the center wavenumber of the wavelet is in the power-law spectral range of the random velocity fluctuation. The essential idea is to split the random medium spectrum into two components using the center wavenumber as a reference: the long-scale (low-wavenumber spectral) component produces the peak delay and the envelope broadening by multiple scattering around the forward direction; the short-scale (high-wavenumber spectral) component attenuates wave amplitude by wide angle scattering. The former is calculated by the Markov approximation based on the parabolic approximation and the latter is calculated by the Born approximation. Here, we extend the theory for the envelope synthesis of a wavelet in 2-D random media, which makes it easy to compare with finite difference (FD) simulation results. The synthetic wavelet envelope is analytically written by using the random medium parameters in the angular frequency domain. For the case that the power spectral density function of the random velocity fluctuation has a steep roll-off at large wavenumbers, the envelope broadening is small and frequency independent, and scattering attenuation is weak. For the case of a small roll-off, however, the envelope broadening is large and increases with frequency, and the scattering attenuation is strong and increases with frequency. As a preliminary study, we compare synthetic wavelet envelopes with the average of FD simulation wavelet envelopes in 50 synthesized random media, which are characterized by the RMS fractional velocity fluctuation ε=0.05, correlation scale a =5 km and the background wave velocity V0=4 km/s. We use the radiation

  1. Influence of Transport on Two-Dimensional Model Simulation. Tracer Sensitivity to 2-D Model Transport. 1; Long Lived Tracers

    NASA Technical Reports Server (NTRS)

    Fleming, Eric L.; Jackman, Charles H.; Considine, David B.; Stolarski, Richard S.

    1999-01-01

    In this study, we examine the sensitivity of long lived tracers to changes in the base transport components in our 2-D model. Changes to the strength of the residual circulation in the upper troposphere and stratosphere and changes to the lower stratospheric K(sub zz) had similar effects in that increasing the transport rates decreased the overall stratospheric mean age, and increased the rate of removal of material from the stratosphere. Increasing the stratospheric K(sub yy) increased the mean age due to the greater recycling of air parcels through the middle atmosphere, via the residual circulation, before returning to the troposphere. However, increasing K(sub yy) along with self-consistent increases in the corresponding planetary wave drive, which leads to a stronger residual circulation, more than compensates for the K(sub yy)-effect, and produces significantly younger ages throughout the stratosphere. Simulations with very small tropical stratospheric K(sub yy) decreased the globally averaged age of air by as much as 25% in the middle and upper stratosphere, and resulted in substantially weaker vertical age gradients above 20 km in the extratropics. We found only very small stratospheric tracer sensitivity to the magnitude of the horizontal mixing across the tropopause, and to the strength of the mesospheric gravity wave drag and diffusion used in the model. We also investigated the transport influence on chemically active tracers and found a strong age-tracer correlation, both in concentration and calculated lifetimes. The base model transport gives the most favorable overall comparison with a variety of inert tracer observations, and provides a significant improvement over our previous 1995 model transport. Moderate changes to the base transport were found to provide modest agreement with some of the measurements. Transport scenarios with residence times ranging from moderately shorter to slightly longer relative to the base case simulated N2O lifetimes

  2. Enabling Breakthrough Kinetic Simulations of the Magnetosphere Using Petascale Computing

    NASA Astrophysics Data System (ADS)

    Vu, H. X.; Karimabadi, H.; Omelchenko, Y.; Tatineni, M.; Majumdar, A.; Krauss-Varban, D.; Dorelli, J.

    2009-12-01

    Currently global magnetospheric simulations are predominantly based on single-fluid magnetohydrodynamics (MHD). MHD simulations have proven useful in studies of the global dynamics of the magnetosphere with the goal of predicting eminent features of substorms and other global events. But it is well known that the magnetosphere is dominated by ion kinetic effects, which is ignored in MHD simulations, and many key aspects of the magnetosphere relating to transport and structure of boundaries await global kinetic simulations. We are using our recent innovations in hybrid (electron fluid, kinetic ions) simulations, as being developed in our Hybrid3D (H3D) code, and the power of massively parallel machines to make, breakthrough 3D global kinetic simulations of the magnetosphere. The innovations include (i) multi-zone (asynchronous) algorithm, (ii) dynamic load balancing, and (iii) code adaptation and optimization to large number of processors. In this presentation we will show preliminary results of our progress to date using from 512 to over 8192 cores. In particular, we focus on what we believe to be the first demonstration of the formation of a flux rope in 3D global hybrid simulations. As in the MHD simulations, the resulting flux rope has a very complex structure, wrapping up field lines from different regions and appears to be connected on at least one end to Earth. Magnetic topology of the FTE is examined to reveal the existence of several separators (3D X-lines). The formation and growth of this structure will be discussed and spatial profile of the magnetic and plasma variables will be compared with those from MHD simulations.

  3. Rainfall/runoff simulation with 2D full shallow water equations: Sensitivity analysis and calibration of infiltration parameters

    NASA Astrophysics Data System (ADS)

    Fernández-Pato, Javier; Caviedes-Voullième, Daniel; García-Navarro, Pilar

    2016-05-01

    One of the most difficult issues in the development of hydrologic models is to find a rigorous source of data and specific parameters to a given problem, on a given location that enable reliable calibration. In this paper, a distributed and physically based model (2D Shallow Water Equations) is used for surface flow and runoff calculations in combination with two infiltration laws (Horton and Green-Ampt) for estimating infiltration in a watershed. This technique offers the capability of assigning a local and time-dependent infiltration rate to each computational cell depending on the available surface water, soil type or vegetation. We investigate how the calibration of parameters is affected by transient distributed Shallow Water model and the complexity of the problem. In the first part of this work, we calibrate the infiltration parameters for both Horton and Green-Ampt models under flat ponded soil conditions. Then, by means of synthetic test cases, we perform a space-distributed sensitivity analysis in order to show that this calibration can be significantly affected by the introduction of topography or rainfall. In the second part, parameter calibration for a real catchment is addressed by comparing the numerical simulations with two different sets of experimental data, corresponding to very different events in terms of the rainfall volume. We show that the initial conditions of the catchment and the rainfall pattern have a special relevance in the quality of the adjustment. Hence, it is shown that the topography of the catchment and the storm characteristics affect the calibration of infiltration parameters.

  4. SEMICONDUCTOR DEVICES: Simulation of carrier transport in heterostructures using the 2D self-consistent full-band ensemble Monte Carlo method

    NASA Astrophysics Data System (ADS)

    Kangliang, Wei; Xiaoyan, Liu; Gang, Du; Ruqi, Han

    2010-08-01

    We demonstrate a two-dimensional (2D) full-band ensemble Monte-Carlo simulator for heterostructures, which deals with carrier transport in two different semiconductor materials simultaneously as well as at the boundary by solving self-consistently the 2D Poisson and Boltzmann transport equations (BTE). The infrastructure of this simulator, including the energy bands obtained from the empirical pseudo potential method, various scattering mechanics employed, and the appropriate treatment of the carrier transport at the boundary between two different semiconductor materials, is also described. As verification and calibration, we have performed a simulation on two types of silicon-germanium (Si-Ge) heterojunctions with different doping profiles—the p-p homogeneous type and the n-p inhomogeneous type. The current-voltage characteristics are simulated, and the distributions of potential and carrier density are also plotted, which show the validity of our simulator.

  5. Glitter in a 2D monolayer.

    PubMed

    Yang, Li-Ming; Dornfeld, Matthew; Frauenheim, Thomas; Ganz, Eric

    2015-10-21

    We predict a highly stable and robust atomically thin gold monolayer with a hexagonal close packed lattice stabilized by metallic bonding with contributions from strong relativistic effects and aurophilic interactions. We have shown that the framework of the Au monolayer can survive 10 ps MD annealing simulations up to 1400 K. The framework is also able to survive large motions out of the plane. Due to the smaller number of bonds per atom in the 2D layer compared to the 3D bulk we observe significantly enhanced energy per bond (0.94 vs. 0.52 eV per bond). This is similar to the increase in bond strength going from 3D diamond to 2D graphene. It is a non-magnetic metal, and was found to be the global minima in the 2D space. Phonon dispersion calculations demonstrate high kinetic stability with no negative modes. This 2D gold monolayer corresponds to the top monolayer of the bulk Au(111) face-centered cubic lattice. The close-packed lattice maximizes the aurophilic interactions. We find that the electrons are completely delocalized in the plane and behave as 2D nearly free electron gas. We hope that the present work can inspire the experimental fabrication of novel free standing 2D metal systems.

  6. Solar-simulator-pumped atomic iodine laser kinetics

    NASA Technical Reports Server (NTRS)

    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.

  7. Kinetic Method for Hydrogen-Deuterium-Tritium Mixture Distillation Simulation

    SciTech Connect

    Sazonov, A.B.; Kagramanov, Z.G.; Magomedbekov, E.P.

    2005-07-15

    Simulation of hydrogen distillation plants requires mathematical procedures suitable for multicomponent systems. In most of the present-day simulation methods a distillation column is assumed to be composed of theoretical stages, or plates. However, in the case of a multicomponent mixture theoretical plate does not exist.An alternative kinetic method of simulation is depicted in the work. According to this method a system of mass-transfer differential equations is solved numerically. Mass-transfer coefficients are estimated with using experimental results and empirical equations.Developed method allows calculating the steady state of a distillation column as well as its any non-steady state when initial conditions are given. The results for steady states are compared with ones obtained via Thiele-Geddes theoretical stage technique and the necessity of using kinetic method is demonstrated. Examples of a column startup period and periodic distillation simulations are shown as well.

  8. A Computer Simulated Experiment in Complex Order Kinetics

    ERIC Educational Resources Information Center

    Merrill, J. C.; And Others

    1975-01-01

    Describes a computer simulation experiment in which physical chemistry students can determine all of the kinetic parameters of a reaction, such as order of the reaction with respect to each reagent, forward and reverse rate constants for the overall reaction, and forward and reverse activation energies. (MLH)

  9. Nonisothermal Analysis of Solution Kinetics by Spreadsheet Simulation

    ERIC Educational Resources Information Center

    de Levie, Robert

    2012-01-01

    A fast and generally applicable alternative solution to the problem of determining the useful shelf life of medicinal solutions is described. It illustrates the power and convenience of the combination of numerical simulation and nonlinear least squares with a practical pharmaceutical application of chemical kinetics and thermodynamics, validated…

  10. Kinetic Simulations of Particle Acceleration at Shocks

    SciTech Connect

    Caprioli, Damiano; Guo, Fan

    2015-07-16

    Collisionless shocks are mediated by collective electromagnetic interactions and are sources of non-thermal particles and emission. The full particle-in-cell approach and a hybrid approach are sketched, simulations of collisionless shocks are shown using a multicolor presentation. Results for SN 1006, a case involving ion acceleration and B field amplification where the shock is parallel, are shown. Electron acceleration takes place in planetary bow shocks and galaxy clusters. It is concluded that acceleration at shocks can be efficient: >15%; CRs amplify B field via streaming instability; ion DSA is efficient at parallel, strong shocks; ions are injected via reflection and shock drift acceleration; and electron DSA is efficient at oblique shocks.

  11. Understanding filamentary growth in electrochemical metallization memory cells using kinetic Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Menzel, Stephan; Kaupmann, Philip; Waser, Rainer

    2015-07-01

    We report on a 2D kinetic Monte Carlo model that describes the resistive switching in electrochemical metallization cells. To simulate the switching process, we consider several different processes on the atomic scale: electron-transfer reactions at the boundaries, ion migration, adsorption/desorption from/to interfaces, surface diffusion and nucleation. These processes result in a growth/dissolution of a metallic filament within an insulating matrix. In addition, the model includes electron tunneling between the growing filament and the counter electrode, which allows for simulating multilevel switching. It is shown that the simulation model can reproduce the reported switching kinetics, switching variability and multilevel capabilities of ECM devices. As a major result, the influence of mechanical stress working on the host matrix due to the filamentary growth is investigated. It is demonstrated that the size and shape of the filament depend on the Young's modulus of the insulating matrix. For high values a wire-like structure evolves, whereas the shape is dendritic if the Young's modulus is negligible.We report on a 2D kinetic Monte Carlo model that describes the resistive switching in electrochemical metallization cells. To simulate the switching process, we consider several different processes on the atomic scale: electron-transfer reactions at the boundaries, ion migration, adsorption/desorption from/to interfaces, surface diffusion and nucleation. These processes result in a growth/dissolution of a metallic filament within an insulating matrix. In addition, the model includes electron tunneling between the growing filament and the counter electrode, which allows for simulating multilevel switching. It is shown that the simulation model can reproduce the reported switching kinetics, switching variability and multilevel capabilities of ECM devices. As a major result, the influence of mechanical stress working on the host matrix due to the filamentary growth is

  12. Toluene and benzyl decomposition mechanisms: elementary reactions and kinetic simulations.

    PubMed

    Derudi, Marco; Polino, Daniela; Cavallotti, Carlo

    2011-12-28

    The high temperature decomposition kinetics of toluene and benzyl were investigated by combining a kinetic analysis with the ab initio/master equation study of new reaction channels. It was found that similarly to toluene, which decomposes to benzyl and phenyl losing atomic hydrogen and methyl, also benzyl decomposition proceeds through two channels with similar products. The first leads to the formation of fulvenallene and hydrogen and has already been investigated in detail in recent publications. In this work it is proposed that benzyl can decompose also through a second decomposition channel to form benzyne and methyl. The channel specific kinetic constants of benzyl decomposition were determined by integrating the RRKM/master equation over the C(7)H(7) potential energy surface. The energies of wells and saddle points were determined at the CCSD(T) level on B3LYP/6-31+G(d,p) structures. A kinetic mechanism was then formulated, which comprises the benzyl and toluene decomposition reactions together with a recently proposed fulvenallene decomposition mechanism, the decomposition kinetics of the fulvenallenyl radical, and some reactions describing the secondary chemistry originated by the decomposition products. The kinetic mechanism so obtained was used to simulate the production of H atoms measured in a wide pressure and temperature range using different experimental setups. The calculated and experimental data are in good agreement. Kinetic constants of the new reaction channels here examined are reported as a function of temperature at different pressures. The mechanism here proposed is not compatible with the assumption often used in literature kinetic mechanisms that benzyl decomposition can be effectively described through a lumped reaction whose products are the cyclopentadienyl radical and acetylene.

  13. Volcanic flood simulation of magma effusion using FLO-2D for drainage of a caldera lake at the Mt. Baekdusan

    NASA Astrophysics Data System (ADS)

    Lee, Khil-Ha; Kim, Sung-Wook; Kim, Sang-Hyun

    2014-05-01

    model, called FLO-2D runs to simulate channel routing downstream to give the maximum water level. Once probable inundation areas are identified by the huge volume of water in the caldera lake, the unique geography, and the limited control capability, a potential hazard assessment can be represented. The study will contribute to build a geohazard map for the decision-makers and practitioners. Keywords: Volcanic flood, Caldera lake, Hazard assessment, Magma effusion Acknowledgement This research was supported by a grant [NEMA-BAEKDUSAN-2012-1-2] from the Volcanic Disaster Preparedness Research Center sponsored by National Emergency Management Agency of Korea.

  14. Allosteric pathway identification through network analysis: from molecular dynamics simulations to interactive 2D and 3D graphs.

    PubMed

    Allain, Ariane; Chauvot de Beauchêne, Isaure; Langenfeld, Florent; Guarracino, Yann; Laine, Elodie; Tchertanov, Luba

    2014-01-01

    Allostery is a universal phenomenon that couples the information induced by a local perturbation (effector) in a protein to spatially distant regulated sites. Such an event can be described in terms of a large scale transmission of information (communication) through a dynamic coupling between structurally rigid (minimally frustrated) and plastic (locally frustrated) clusters of residues. To elaborate a rational description of allosteric coupling, we propose an original approach - MOdular NETwork Analysis (MONETA) - based on the analysis of inter-residue dynamical correlations to localize the propagation of both structural and dynamical effects of a perturbation throughout a protein structure. MONETA uses inter-residue cross-correlations and commute times computed from molecular dynamics simulations and a topological description of a protein to build a modular network representation composed of clusters of residues (dynamic segments) linked together by chains of residues (communication pathways). MONETA provides a brand new direct and simple visualization of protein allosteric communication. A GEPHI module implemented in the MONETA package allows the generation of 2D graphs of the communication network. An interactive PyMOL plugin permits drawing of the communication pathways between chosen protein fragments or residues on a 3D representation. MONETA is a powerful tool for on-the-fly display of communication networks in proteins. We applied MONETA for the analysis of communication pathways (i) between the main regulatory fragments of receptors tyrosine kinases (RTKs), KIT and CSF-1R, in the native and mutated states and (ii) in proteins STAT5 (STAT5a and STAT5b) in the phosphorylated and the unphosphorylated forms. The description of the physical support for allosteric coupling by MONETA allowed a comparison of the mechanisms of (a) constitutive activation induced by equivalent mutations in two RTKs and (b) allosteric regulation in the activated and non

  15. Kinetic electrons in global electromagnetic gyrokinetic particle simulations

    NASA Astrophysics Data System (ADS)

    Nishimura, Y.; Wang, W.

    2005-10-01

    Employing an electromagnetic gyrokinetic simulation model,ootnotetextZ. Lin and L. Chen, Phys. Plasmas 8, 1447 (2001). kinetic electron dynamics in global tokamak geometry is investigated. The massless fluid electron model is developed as a base. We further evolve gyrokinetic equations for non-adiabatic kinetic electrons. To obtain the magnetic perturbation, the fluid-kinetic hybrid electron model^1 employs the inverse of the Faraday's law. Instead, the Ampere's law is used as a closure relation to avoid uncertainties in estimating ue|, the moment of the electron velocities. The physics goal is to investigate the finite beta effects on the turbulent transport, as well as α particle driven turbulence.ootnotetextI. Holod, Z. Lin, et al., this conference. This work is supported by Department of Energy (DOE) Cooperative Agreement No. DE-FC02-03ER54695 (UCI), DOE Contract No. DE-AC02-76CH03073 (PPPL).

  16. SIMULATIONS OF 2D AND 3D THERMOCAPILLARY FLOWS BY A LEAST-SQUARES FINITE ELEMENT METHOD. (R825200)

    EPA Science Inventory

    Numerical results for time-dependent 2D and 3D thermocapillary flows are presented in this work. The numerical algorithm is based on the Crank-Nicolson scheme for time integration, Newton's method for linearization, and a least-squares finite element method, together with a matri...

  17. Kinetic Monte Carlo simulations of void lattice formation during irradiation

    NASA Astrophysics Data System (ADS)

    Heinisch, H. L.; Singh, B. N.

    2003-11-01

    Over the last decade, molecular dynamics simulations of displacement cascades have revealed that glissile clusters of self-interstitial crowdions are formed directly in cascades and that they migrate one-dimensionally along close-packed directions with extremely low activation energies. Occasionally, under various conditions, a crowdion cluster can change its Burgers vector and glide along a different close-packed direction. The recently developed production bias model (PBM) of microstructure evolution under irradiation has been structured specifically to take into account the unique properties of the vacancy and interstitial clusters produced in the cascades. Atomic-scale kinetic Monte Carlo (KMC) simulations have played a useful role in understanding the defect reaction kinetics of one-dimensionally migrating crowdion clusters as a function of the frequency of direction changes. This has made it possible to incorporate the migration properties of crowdion clusters and changes in reaction kinetics into the PBM. In the present paper we utilize similar KMC simulations to investigate the significant role that crowdion clusters can play in the formation and stability of void lattices. The creation of stable void lattices, starting from a random distribution of voids, is simulated by a KMC model in which vacancies migrate three-dimensionally and self-interstitial atom (SIA) clusters migrate one-dimensionally, interrupted by directional changes. The necessity of both one-dimensional migration and Burgers vectors changes of SIA clusters for the production of stable void lattices is demonstrated, and the effects of the frequency of Burgers vector changes are described.

  18. Kinetic aspects of tail dynamics - Theory and simulation

    NASA Technical Reports Server (NTRS)

    Speiser, T. W.

    1987-01-01

    Kinetic theories relevant to the geomagnetic tail are reviewed. The topics discussed include kinetic instabilities, simulations, and current-sheet particle acceleration. Tearing mode and reconnection theories are emphasized. Kinetic treatment is appropriate for these topics since the tail plasma is collisionless. Fluid calculations are appropriate when stochastic processes dominate and for studies where long wavelengths are important. However, fluid treatments of tearing modes and reconnection require a finite resistivity in the diffusion region. Thus, although 'anomalous resistivity' can be guessed or in some cases calculated, ideally the kinetic treatment is often to be preferred. Particle motion and acceleration in the current sheet can give rise to beam-like distributions in the plasma-sheet boundary layer. Studies of current-sheet particle motion have also been used as the basis for 'kinetic' tail equilibrium models. Furthermore, quite recently current-sheet particle motion is used directly in Coroniti's explosive tail reconnection model. The 'inertial conductivity' from the equilibrium models provides the 'dissipation' necessary for reconnection.

  19. Numerical Simulation of SNCR Technology with Simplified Chemical Kinetics Model

    NASA Astrophysics Data System (ADS)

    Blejchař, T.; Dolníčková, D.

    2013-04-01

    The paper deals with numerical simulation of SNCR method. For numerical modelling was used CFD code Ansys/CFX. SNCR method was described by dominant chemical reaction, which were look up NIST Chemical database. The reactions including reduction of NOx and concentration change of pollutants, like N2O and CO in flue gas too. Proposed chemical kinetics and CFD model was applied to two boilers. Both simulations were compared with experimental measurements. First simulation was used to validation of chemical mechanism. Second simulation was based on first simulation and it was used to verification of compiled SNCR chemical mechanism. Next the new variant of the reagent penetration lance was proposed and compared with the original variants.

  20. Kinetic Plasma Simulation Using a Quadrature-based Moment Method

    NASA Astrophysics Data System (ADS)

    Larson, David J.

    2008-11-01

    The recently developed quadrature-based moment method [Desjardins, Fox, and Villedieu, J. Comp. Phys. 227 (2008)] is an interesting alternative to standard Lagrangian particle simulations. The two-node quadrature formulation allows multiple flow velocities within a cell, thus correctly representing crossing particle trajectories and lower-order velocity moments without resorting to Lagrangian methods. Instead of following many particles per cell, the Eulerian transport equations are solved for selected moments of the kinetic equation. The moments are then inverted to obtain a discrete representation of the velocity distribution function. Potential advantages include reduced computational cost, elimination of statistical noise, and a simpler treatment of collisional effects. We present results obtained using the quadrature-based moment method applied to the Vlasov equation in simple one-dimensional electrostatic plasma simulations. In addition we explore the use of the moment inversion process in modeling collisional processes within the Complex Particle Kinetics framework.

  1. Propagation of radiation in fluctuating multiscale plasmas. II. Kinetic simulations

    SciTech Connect

    Pal Singh, Kunwar; Robinson, P. A.; Cairns, Iver H.; Tyshetskiy, Yu.

    2012-11-15

    A numerical algorithm is developed and tested that implements the kinetic treatment of electromagnetic radiation propagating through plasmas whose properties have small scale fluctuations, which was developed in a companion paper. This method incorporates the effects of refraction, damping, mode structure, and other aspects of large-scale propagation of electromagnetic waves on the distribution function of quanta in position and wave vector, with small-scale effects of nonuniformities, including scattering and mode conversion approximated as causing drift and diffusion in wave vector. Numerical solution of the kinetic equation yields the distribution function of radiation quanta in space, time, and wave vector. Simulations verify the convergence, accuracy, and speed of the methods used to treat each term in the equation. The simulations also illustrate the main physical effects and place the results in a form that can be used in future applications.

  2. Simulation of protein association: Kinetic pathways towards crystal contacts.

    PubMed

    Taudt, Aaron; Arnold, Axel; Pleiss, Jürgen

    2015-03-01

    We conducted molecular dynamics simulations combined with distance-based umbrella sampling and forward flux sampling to investigate the early stages of protein crystallization. Formation of contacts with long-range interactions and/or an exposed position on the protein surface was kinetically preferred over more stable hydrophobic contacts with a shorter attractive range, while the thermodynamic stability of the protein crystal was provided by hydrophobic interactions. Contacts with a large interaction area showed complex dissociation pathways that were not detected by distance-based umbrella sampling. Instead, forward flux sampling simulations of contact dissociation identified long-range attractive interactions.

  3. Vlasov simulations of kinetic Alfvén waves at proton kinetic scales

    SciTech Connect

    Vásconez, C. L.; Valentini, F.; Veltri, P.; Camporeale, E.

    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. Multiscale dynamics based on kinetic simulation of collisionless magnetic reconnection

    NASA Astrophysics Data System (ADS)

    Fujimoto, Keizo; Takamoto, Makoto

    2016-07-01

    Magnetic reconnection is a natural energy converter which allows explosive energy release of the magnetic field energy into plasma kinetic energy. The reconnection processes inherently involve multi-scale process. The breaking of the field lines takes place predominantly in a small region called the diffusion region formed near the x-line, while the fast plasma jets resulting from reconnection extend to a distance far beyond the ion kinetic scales from the x-line. There has been a significant gap in understanding of macro-scale and micro-scale processes. The macro-scale model of reconnection has been developed using the magnetohydrodynamics (MHD) equations, while the micro-scale processes around the x-line have been based on kinetic equations including the ion and electron inertia. The problem is that these two kinds of model have significant discrepancies. It has been believed without any guarantee that the microscopic model near the x-line would connect to the macroscopic model far downstream of the x-line. In order to bridge the gap between the macro and micro-scale processes, we have performed large-scale particle-in-cell simulations with the adaptive mesh refinement. The simulation results suggest that the microscopic processes around the x-line do not connect to the previous MHD model even in the region far downstream of the x-line. The slow mode shocks and the associated plasma acceleration do not appear at the exhaust boundary of kinetic reconnection. Instead, the ions are accelerated due to the Speiser motion in the current layer extending to a distance beyond the kinetic scales. The different acceleration mechanisms between the ions and electrons lead to the Hall current system in broad area of the exhaust. Therefore, the previous MHD model could be inappropriate for collisionless magnetic reconnection. Ref. K. Fujimoto & M. Takamoto, Phys. Plasmas, 23, 012903 (2016).

  5. Kinetic MHD simulation of large 'circ; tearing mode

    NASA Astrophysics Data System (ADS)

    Cheng, Jianhua; Chen, Yang; Parker, Scott; Uzdensky, Dmitri

    2012-03-01

    We have developed a second-order accurate semi-implicit δ method for kinetic MHD simulation with Lorentz force ions and fluid electrons. The model has been used to study the resistive tearing mode instability, which involves multiple spatial scales. In small 'circ; cases, the linear growth rate and eigenmode structure are consistent with resistive MHD analysis. The Rutherford stage and saturation are demonstrated, but the simulation exhibits different saturation island widths compared with previous MHD simulations. In large 'circ; cases, nonlinear simulations show multiple islands forming, followed by the islands coalescing at later times. The competition between these two processes strongly influences the reconnection rates and eventually leads to a steady state reconnection. We will present various parameter studies and show that our hybrid results agree with fluid analysis in certain limits (e.g., relatively large resisitivities).

  6. Simulations of Magnetic Reconnection - Kinetic Mechanisms Underlying the Fluid Description of Ions

    NASA Technical Reports Server (NTRS)

    Aunai, icolas; Belmont, Gerard; Smets, Roch

    2012-01-01

    Because of its ability to transfer the energy stored in magnetic field together with the breaking of the flux freezing constraint, magnetic reconnection is considered as one of the most important phenomena in plasma physics. When it happens in a collision less environment such as the terrestrial magnetosphere, it should a priori be modelled with in the framework of kinetic physics. The evidence of kinetic features has incidentally for a long time, been shown by researchers with the help of both numerical simulations and satellite observations. However, most of our understanding of the process comes from the more intuitive fluid interpretation with simple closure hypothesis which do not include kinetic effects. To what extent are these two separate descriptions of the same phenomenon related? What is the role of kinetic effects in the averaged/fluid dynamics of reconnection? This thesis addresses these questions for the proton population in the particular case of anti parallel merging with the help of 2D Hybrid simulations. We show that one can not assume, as is usually done, that the acceleration of the proton flow is only due to the Laplace force. Our results show, for symmetric and asymmetric connection, the importance of the pressure force, opposed to the electric one on the separatrices, in the decoupling region. In the symmetric case, we emphasize the kinetic origin of this force by analyzing the proton distribution functions and explain their structure by studying the underlying particle dynamics. Protons, as individual particles, are shown to bounce in the electric potential well created by the Hall effect. The spatial divergence of this well results in a mixing in phase space responsible for the observed structure of the pressure tensor. A detailed energy budget analysis confirms the role of the pressure force for the acceleration; but, contrary to what is sometimes assumed, it also reveals that the major part of the incoming Poynting flux is transferred to

  7. Precipitation Processes developed during ARM (1997), TOGA COARE(1992), GATE(1 974), SCSMEX(1998) and KWAJEX(1999): Consistent 2D and 3D Cloud Resolving Model Simulations

    NASA Technical Reports Server (NTRS)

    Tao, W.-K.; Shie, C.-H.; Simpson, J.; Starr, D.; Johnson, D.; Sud, Y.

    2003-01-01

    Real clouds and clouds systems are inherently three dimensional (3D). Because of the limitations in computer resources, however, most cloud-resolving models (CRMs) today are still two-dimensional (2D). A few 3D CRMs have been used to study the response of clouds to large-scale forcing. In these 3D simulations, the model domain was small, and the integration time was 6 hours. Only recently have 3D experiments been performed for multi-day periods for tropical cloud system with large horizontal domains at the National Center for Atmospheric Research. The results indicate that surface precipitation and latent heating profiles are very similar between the 2D and 3D simulations of these same cases. The reason for the strong similarity between the 2D and 3D CRM simulations is that the observed large-scale advective tendencies of potential temperature, water vapor mixing ratio, and horizontal momentum were used as the main forcing in both the 2D and 3D models. Interestingly, the 2D and 3D versions of the CRM used in CSU and U.K. Met Office showed significant differences in the rainfall and cloud statistics for three ARM cases. The major objectives of this project are to calculate and axamine: (1)the surface energy and water budgets, (2) the precipitation processes in the convective and stratiform regions, (3) the cloud upward and downward mass fluxes in the convective and stratiform regions; (4) cloud characteristics such as size, updraft intensity and lifetime, and (5) the entrainment and detrainment rates associated with clouds and cloud systems that developed in TOGA COARE, GATE, SCSMEX, ARM and KWAJEX. Of special note is that the analyzed (model generated) data sets are all produced by the same current version of the GCE model, i.e. consistent model physics and configurations. Trajectory analyse and inert tracer calculation will be conducted to identify the differences and similarities in the organization of convection between simulated 2D and 3D cloud systems.

  8. Investigation of enhanced 2D field-stitching method as a simulation-tool for line-edge roughness in scatterometry

    NASA Astrophysics Data System (ADS)

    Bilski, Bartosz; Frenner, Karsten; Osten, Wolfgang

    2010-05-01

    Scatterometry is a method commonly used in semiconductor metrology for measuring critical dimension (CD). It relies on measurement of light diffracted on a periodic structure and using it to derive the actual profile by running complex simulations. As CD is getting smaller with next lithography nodes, the Line-Edge Roughness/Line Width Roughness (LER/LWR) are becoming significant fraction of its overall size - therefore there is a need to include them in the simulations. Simulation of the LER/LWR's influence, in its random nature, calls for simulating relatively large fields. These large fields, if treated with rigorous electromagnetic simulations, are either very time-extensive or impossible to conduct, therefore computationally bearable, approximate approach needs to be applied. Our approximate method is "Field-Stitching Method" (FSM). We present its 2D version with varying parameter called "overlap region". We simulate the line grating structure with CD disturbed by LER/LWR and apply Rigorous Coupled Wave Analysis (RCWA) supported by the 2D FSM. We also generate the results obtained exclusively by RCWA, to which we compare the results of the approximate approach. Based on the comparison we discuss the benefits FSM brings and its limitations.

  9. Collisionless spectral-kinetic Simulation of the Multipole Resonance Probe

    NASA Astrophysics Data System (ADS)

    Dobrygin, Wladislaw; Szeremley, Daniel; Schilling, Christian; Oberrath, Jens; Eremin, Denis; Mussenbrock, Thomas; Brinkmann, Ralf Peter

    2012-10-01

    Plasma resonance spectroscopy is a well established plasma diagnostic method realized in several designs. One of these designs is the multipole resonance probe (MRP). In its idealized - geometrically simplified - version it consists of two dielectrically shielded, hemispherical electrodes to which an RF signal is applied. A numerical tool is under development, which is capable of simulating the dynamics of the plasma surrounding the MRP in electrostatic approximation. In the simulation the potential is separeted in an inner and a vacuum potential. The inner potential is influenced by the charged partilces and is calculated by a specialized Poisson solver. The vacuum potential fulfills Laplace's equetion and consists of the applied voltage of the probe as boundary condition. Both potentials are expanded in spherical harmonics. For a practical particle pusher implementation, the expansion must be appropriately truncated. Compared to a PIC simulation a grid is unnecessary to calculate the force on the particles. This work purpose is a collisionless kinetic simulation, which can be used to investigate kinetic effects on the resonance behavior of the MRP.[4pt] [1] M. Lapke et al., Appl. Phys. Lett. 93, 2008, 051502.

  10. Modeling and Computer Simulation: Molecular Dynamics and Kinetic Monte Carlo

    SciTech Connect

    Wirth, B.D.; Caturla, M.J.; Diaz de la Rubia, T.

    2000-10-10

    Recent years have witnessed tremendous advances in the realistic multiscale simulation of complex physical phenomena, such as irradiation and aging effects of materials, made possible by the enormous progress achieved in computational physics for calculating reliable, yet tractable interatomic potentials and the vast improvements in computational power and parallel computing. As a result, computational materials science is emerging as an important complement to theory and experiment to provide fundamental materials science insight. This article describes the atomistic modeling techniques of molecular dynamics (MD) and kinetic Monte Carlo (KMC), and an example of their application to radiation damage production and accumulation in metals. It is important to note at the outset that the primary objective of atomistic computer simulation should be obtaining physical insight into atomic-level processes. Classical molecular dynamics is a powerful method for obtaining insight about the dynamics of physical processes that occur on relatively short time scales. Current computational capability allows treatment of atomic systems containing as many as 10{sup 9} atoms for times on the order of 100 ns (10{sup -7}s). The main limitation of classical MD simulation is the relatively short times accessible. Kinetic Monte Carlo provides the ability to reach macroscopic times by modeling diffusional processes and time-scales rather than individual atomic vibrations. Coupling MD and KMC has developed into a powerful, multiscale tool for the simulation of radiation damage in metals.

  11. Simulation using HYDRUS-2D for Soil Water and Heat Transfer under Drip Irrigation with 95oC Hot Water

    NASA Astrophysics Data System (ADS)

    Ito, Y.; Noborio, K.

    2015-12-01

    In Japan, soil disinfection with hot water has been popular since the use of methyl bromide was restricted in 2005. Decreasing the amount of hot water applied may make farmers reduce the operation cost. To determine the appropriate amount of hot water needed for soil disinfection, HYDRUS-2D was evaluated. A field experiment was conducted and soil water content and soil temperature were measured at 5, 10, 20, 40, 60, 80 and 100 cm deep when 95oC hot water was applied. Irrigation tubing equipped with drippers every 30 cm were laid at the soil surface, z=0 cm. An irrigation rate for each dripper was 0.83 cm min-1 between t=0 and 120 min, and thereafter it was zero. Temperature of irrigation water was 95oC. Total simulation time with HYDRUS-2D was 720 min for a homogeneous soil. A simulating domain was selected as x=60 cm and z=100 cm. A potential evaporation rate was assumed to be 0 cm min-1 because the soil surface was covered with a plastic sheet. The boundary condition at the bottom was free drainage and those of both sides were no-flux conditions. Hydraulic properties and bulk densities measured at each depth were used for simulation. It was assumed that there was no organic matter contained. Soil thermal properties were adopted from previous study and HYDRUS 2D. Simulated temperatures at 5, 10, 20 and 40 cm deep agreed well with those measured although simulated temperatures at 60, 80, and 100 cm deep were overly estimated. Estimates of volumetric water content at 5 cm deep agreed well with measured values. Simulated values at 10 to 100 cm deep were overly estimated by 0.1 to 0.3 (m3 m-3). The deeper the soil became, the more the simulated wetting front lagged behind the measured one. It was speculated that water viscosity estimated smaller at high temperature might attributed to the slower advances of wetting front simulated with HYDRUS 2-D.

  12. The influence of the IMRT QA set-up error on the 2D and 3D gamma evaluation method as obtained by using Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Kim, Kyeong-Hyeon; Kim, Dong-Su; Kim, Tae-Ho; Kang, Seong-Hee; Cho, Min-Seok; Suh, Tae Suk

    2015-11-01

    The phantom-alignment error is one of the factors affecting delivery quality assurance (QA) accuracy in intensity-modulated radiation therapy (IMRT). Accordingly, a possibility of inadequate use of spatial information in gamma evaluation may exist for patient-specific IMRT QA. The influence of the phantom-alignment error on gamma evaluation can be demonstrated experimentally by using the gamma passing rate and the gamma value. However, such experimental methods have a limitation regarding the intrinsic verification of the influence of the phantom set-up error because experimentally measuring the phantom-alignment error accurately is impossible. To overcome this limitation, we aimed to verify the effect of the phantom set-up error within the gamma evaluation formula by using a Monte Carlo simulation. Artificial phantom set-up errors were simulated, and the concept of the true point (TP) was used to represent the actual coordinates of the measurement point for the mathematical modeling of these effects on the gamma. Using dose distributions acquired from the Monte Carlo simulation, performed gamma evaluations in 2D and 3D. The results of the gamma evaluations and the dose difference at the TP were classified to verify the degrees of dose reflection at the TP. The 2D and the 3D gamma errors were defined by comparing gamma values between the case of the imposed phantom set-up error and the TP in order to investigate the effect of the set-up error on the gamma value. According to the results for gamma errors, the 3D gamma evaluation reflected the dose at the TP better than the 2D one. Moreover, the gamma passing rates were higher for 3D than for 2D, as is widely known. Thus, the 3D gamma evaluation can increase the precision of patient-specific IMRT QA by applying stringent acceptance criteria and setting a reasonable action level for the 3D gamma passing rate.

  13. Lanczos and Recursion Techniques for Multiscale Kinetic Monte Carlo Simulations

    SciTech Connect

    Rudd, R E; Mason, D R; Sutton, A P

    2006-03-13

    We review an approach to the simulation of the class of microstructural and morphological evolution involving both relatively short-ranged chemical and interfacial interactions and long-ranged elastic interactions. The calculation of the anharmonic elastic energy is facilitated with Lanczos recursion. The elastic energy changes affect the rate of vacancy hopping, and hence the rate of microstructural evolution due to vacancy mediated diffusion. The elastically informed hopping rates are used to construct the event catalog for kinetic Monte Carlo simulation. The simulation is accelerated using a second order residence time algorithm. The effect of elasticity on the microstructural development has been assessed. This article is related to a talk given in honor of David Pettifor at the DGP60 Workshop in Oxford.

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

    NASA Technical Reports Server (NTRS)

    Fok, Mei-Ching H.

    2011-01-01

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

  15. Kinetic modeling and exploratory numerical simulation of chloroplastic starch degradation

    PubMed Central

    2011-01-01

    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 lower coupling between metabolic

  16. High divergent 2D grating

    NASA Astrophysics Data System (ADS)

    Wang, Jin; Ma, Jianyong; Zhou, Changhe

    2014-11-01

    A 3×3 high divergent 2D-grating with period of 3.842μm at wavelength of 850nm under normal incidence is designed and fabricated in this paper. This high divergent 2D-grating is designed by the vector theory. The Rigorous Coupled Wave Analysis (RCWA) in association with the simulated annealing (SA) is adopted to calculate and optimize this 2D-grating.The properties of this grating are also investigated by the RCWA. The diffraction angles are more than 10 degrees in the whole wavelength band, which are bigger than the traditional 2D-grating. In addition, the small period of grating increases the difficulties of fabrication. So we fabricate the 2D-gratings by direct laser writing (DLW) instead of traditional manufacturing method. Then the method of ICP etching is used to obtain the high divergent 2D-grating.

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

    NASA Astrophysics Data System (ADS)

    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.

  18. Application of rank-ordered multifractal analysis (ROMA) to intermittent fluctuations in 3D turbulent flows, 2D MHD simulation and solar wind data

    NASA Astrophysics Data System (ADS)

    Wu, C.; Chang, T.

    2010-12-01

    A new method in describing the multifractal characteristics of intermittent events was introduced by Cheng and Wu [Chang T. and Wu C.C., Physical Rev, E77, 045401(R), 2008]. The procedure provides a natural connection between the rank-ordered spectrum and the idea of one-parameter scaling for monofractals. This technique has been demonstrated using results obtained from a 2D MHD simulation. It has also been successfully applied to in-situ solar wind observations [Chang T., Wu, C.C. and Podesta, J., AIP Conf Proc. 1039, 75, 2008], and the broadband electric field oscillations from the auroral zone [Tam, S.W.Y. et al., Physical Rev, E81, 036414, 2010]. We take the next step in this procedure. By using the ROMA spectra and the scaled probability distribution functions (PDFs), raw PDFs can be calculated, which can be compared directly with PDFs from observations or simulation results. In addition to 2D MHD simulation results and in-situ solar wind observation, we show clearly using the ROMA analysis the multifractal character of the 3D fluid simulation data obtained from the JHU turbulence database cluster at http://turbulence.pha.jhu.edu. In particular, we show the scaling of the non-symmetrical PDF for the parallel-velocity fluctuations of this 3D fluid data.

  19. A spectral Poisson solver for kinetic plasma simulation

    NASA Astrophysics Data System (ADS)

    Szeremley, Daniel; Obberath, Jens; Brinkmann, Ralf

    2011-10-01

    Plasma resonance spectroscopy is a well established plasma diagnostic method, realized in several designs. One of these designs is the multipole resonance probe (MRP). In its idealized - geometrically simplified - version it consists of two dielectrically shielded, hemispherical electrodes to which an RF signal is applied. A numerical tool is under development which is capable of simulating the dynamics of the plasma surrounding the MRP in electrostatic approximation. In this contribution we concentrate on the specialized Poisson solver for that tool. The plasma is represented by an ensemble of point charges. By expanding both the charge density and the potential into spherical harmonics, a largely analytical solution of the Poisson problem can be employed. For a practical implementation, the expansion must be appropriately truncated. With this spectral solver we are able to efficiently solve the Poisson equation in a kinetic plasma simulation without the need of introducing a spatial discretization.

  20. Meshing Preprocessor for the Mesoscopic 3D Finite Element Simulation of 2D and Interlock Fabric Deformation

    NASA Astrophysics Data System (ADS)

    Wendling, A.; Daniel, J. L.; Hivet, G.; Vidal-Sallé, E.; Boisse, P.

    2015-12-01

    Numerical simulation is a powerful tool to predict the mechanical behavior and the feasibility of composite parts. Among the available numerical approaches, as far as woven reinforced composites are concerned, 3D finite element simulation at the mesoscopic scale leads to a good compromise between realism and complexity. At this scale, the fibrous reinforcement is modeled by an interlacement of yarns assumed to be homogeneous that have to be accurately represented. Among the numerous issues induced by these simulations, the first one consists in providing a representative meshed geometrical model of the unit cell at the mesoscopic scale. The second one consists in enabling a fast data input in the finite element software (contacts definition, boundary conditions, elements reorientation, etc.) so as to obtain results within reasonable time. Based on parameterized 3D CAD modeling tool of unit-cells of dry fabrics already developed, this paper presents an efficient strategy which permits an automated meshing of the models with 3D hexahedral elements and to accelerate of several orders of magnitude the simulation data input. Finally, the overall modeling strategy is illustrated by examples of finite element simulation of the mechanical behavior of fabrics.

  1. Kinetics of a Multilamellar Lipid Vesicle Ripening: Simulation and Theory.

    PubMed

    Xu, Rui; He, Xuehao

    2016-03-10

    Lipid vesicle ripening via unimolecular diffusion and exchange greatly influences the evolution of complex vesicle structure. However, this behavior is difficult to capture using conventional experimental technology and molecular simulation. In the present work, the ripening of a multilamellar lipid vesicle (MLV) is effectively explored using a mesoscale coarse-grained molecular model. The simulation reveals that a small MLV evolves into a unilamellar vesicle over a very long time period. In this process, only the outermost bilayer inflates, and the inner bilayers shrink. With increasing MLV size, the ripening process becomes complex and depends on competition between a series of adjacent bilayers in the MLV. To understand the diffusion behavior of the unimolecule, the potentials of mean force (PMFs) of a single lipid molecule across unilamellar vesicles with different sizes are calculated. It is found that the PMF of lipid dissociation from the inner layer is different than that of the outer layer, and the dissociation energy barrier sensitively depends on the curvature of the bilayer. A kinetics theoretical model of MLV ripening that considers the lipid dissociation energy for curved bilayers is proposed. The model successfully interprets the MLV ripening process with various numbers of bilayers and shows potential to predict the ripening kinetics of complex lipid vesicles. PMID:26882997

  2. Numerical simulations - Some results for the 2- and 3-D Hubbard models and a 2-D electron phonon model

    NASA Technical Reports Server (NTRS)

    Scalapino, D. J.; Sugar, R. L.; White, S. R.; Bickers, N. E.; Scalettar, R. T.

    1989-01-01

    Numerical simulations on the half-filled three-dimensional Hubbard model clearly show the onset of Neel order. Simulations of the two-dimensional electron-phonon Holstein model show the competition between the formation of a Peierls-CDW state and a superconducting state. However, the behavior of the partly filled two-dimensional Hubbard model is more difficult to determine. At half-filling, the antiferromagnetic correlations grow as T is reduced. Doping away from half-filling suppresses these correlations, and it is found that there is a weak attractive pairing interaction in the d-wave channel. However, the strength of the pair field susceptibility is weak at the temperatures and lattice sizes that have been simulated, and the nature of the low-temperature state of the nearly half-filled Hubbard model remains open.

  3. 2D Radiation-hydrodynamic Simulations of Supernova Shock Breakout in Bipolar Explosions of a Blue Supergiant Progenitor

    NASA Astrophysics Data System (ADS)

    Suzuki, Akihiro; Maeda, Keiichi; Shigeyama, Toshikazu

    2016-07-01

    A two-dimensional special relativistic radiation-hydrodynamics code is developed and applied to numerical simulations of supernova shock breakout in bipolar explosions of a blue supergiant. Our calculations successfully simulate the dynamical evolution of a blast wave in the star and its emergence from the surface. Results of the model with spherical energy deposition show a good agreement with previous simulations. Furthermore, we calculate several models with bipolar energy deposition and compare their results with the spherically symmetric model. The bolometric light curves of the shock breakout emission are calculated by a ray-tracing method. Our radiation-hydrodynamic models indicate that the early part of the shock breakout emission can be used to probe the geometry of the blast wave produced as a result of the gravitational collapse of the iron core.

  4. 2D hydrodynamic simulations of a variable length gas target for density down-ramp injection of electrons into a laser wakefield accelerator

    NASA Astrophysics Data System (ADS)

    Kononenko, O.; Lopes, N. C.; Cole, J. M.; Kamperidis, C.; Mangles, S. P. D.; Najmudin, Z.; Osterhoff, J.; Poder, K.; Rusby, D.; Symes, D. R.; Warwick, J.; Wood, J. C.; Palmer, C. A. J.

    2016-09-01

    In this work, two-dimensional (2D) hydrodynamic simulations of a variable length gas cell were performed using the open source fluid code OpenFOAM. The gas cell was designed to study controlled injection of electrons into a laser-driven wakefield at the Astra Gemini laser facility. The target consists of two compartments: an accelerator and an injector section connected via an aperture. A sharp transition between the peak and plateau density regions in the injector and accelerator compartments, respectively, was observed in simulations with various inlet pressures. The fluid simulations indicate that the length of the down-ramp connecting the sections depends on the aperture diameter, as does the density drop outside the entrance and the exit cones. Further studies showed, that increasing the inlet pressure leads to turbulence and strong fluctuations in density along the axial profile during target filling, and consequently, is expected to negatively impact the accelerator stability.

  5. An application of the FLO-2D Model to debris-flow simulation - a case study of Shinfa village in southern Taiwan

    NASA Astrophysics Data System (ADS)

    Chen, J.-C.; Chuang, M.-R.; Jeng, C.-J.; Wang, J.-S.

    2012-04-01

    Taiwan is an island located in the subtropical zone where typhoons often bring heavy rainfall. Heavy rainfall, stream having steep slope, and weak geological condition resulted in a high susceptibility to debris flow. Especially, Typhoon Morakot struck southern Taiwan on August 8, 2009 with high rainfall intensity and accumulated rainfall as high as 2860 mm for 72 hours. Severe landslides and debris flow hazards were induced. In this work, debris-flow events caused by Typhoon Morakot in Shinfa Village of Liouguei District, where resulted in severe impacts to local communities, in southern Taiwan were selected for case study. A two-dimensional model (FLO-2D software) was used to simulate a debris flow, and the accuracy of the simulation, including flow depth, velocity, sediment, and inundation area, was analyzed in the case study. This study consists of three phases. In the first phase, debris flow data, including information on topography, rainfall and rheological parameters were compiled to establish a database of factors that influence debris flow. For the second phase, a numerical simulation was performed using FLO-2D with the results presented as area of debris-flow inundation, maximum deposit depth, and deposit volume. The simulation results were then compared with the aerial photos and the micro geomorphological study. Finally, suitable conditions for using this model and reasonable parameters needed for simulation are presented. In this study, parameters and processes needed for a numerical simulation method for debris flow routing and depositions are formulated to provide a reference for hazard zone mapping or debris-flow hazard mitigation.

  6. User`s guide for the casting process simulator software CaPS-2D, Version 1.0

    SciTech Connect

    Domanus, H.M.; Schmitt, R.C.; Ahuja, S.

    1993-07-01

    Most casting defects occur during initial pouring and therefore the design of the running system, which guides the metal from the ladle into the mold, is crucial. Traditionally, the running system and mold filling are designed by trial and error, which is tedious, time consuming. and expensive. The uncertainties that remain can be overcome by a computer simulation that demonstrates the actual process of mold filling and subsequent solidification. Computer simulation of various processes has become more and more common in recent years. The cost-effectiveness of making flawless castings has made the foundry worker more aware of the process of mold filling, identification of hot spots, etc. The macroscopic Casting Process Simulator (CaPS) software combines heat transfer and fluid flow aspects and can describe a variety of solidification aspects, including mold filling. CaPS is a two-dimensional time-dependent computer code involving a finite-volume formulation for the mass, momentum. and energy equations. CaPS has the following characteristics: CaPS uses the PATRAN geometric modeling package for constructing the geometry, generating a neutral file consisting of a list of named components, and post-processing of the simulation results; building the geometry independently of the mesh is a time-saving procedure. A structured mesh generator of structured regular cells is included and is interfaced with the neutral-file output of the solid geometric package. Visual user interfaces have been developed on the basis of the HOOPS package, which contains a hierarchical database of geometric information. The CaPS shell scripts interactively provide a step-by-step procedure to simulate the solidification process, thus making the software very user-friendly.

  7. 3D numerical simulation of laser-generated Lamb waves propagation in 2D acoustic black holes

    NASA Astrophysics Data System (ADS)

    Yan, Shiling; Lomonosov, Alexey M.; Shen, Zhonghua; Han, Bing

    2015-05-01

    Acoustic black holes have been widely used in damping structural vibration. In this work, the Lamb waves are utilized to evaluate the specified structure. The three-dimensional numerical model of acoustic black holes with parabolic profile was established. The propagation of laser-generated Lamb wave in two-dimensional acoustic black holes was numerically simulated using the finite element method. The results indicated that the incident wave was trapped by the structure obviously.

  8. Investigation of the Triggering Mechanism of Magnetospheric Substorm via 2-1/2 D Full-Particle Simulation

    NASA Astrophysics Data System (ADS)

    Uchino, H.; Machida, S.

    2012-12-01

    A physical process of the substorm triggering in the Earth's Magnetotail is thought to be closely related to the magnetic reconnection and the tearing instability. Recently we proposed a new scheme of the substorm onset called "Catapult Current Sheet Relaxation (CCSR) Model " to physically understand the results from GEOTAIL and THEMIS data. The CCSR Model has characters that are the decrease of the total pressure and thinning of the current sheet at the distance about -12Re in the magnetotail a few minutes before the substorm onset, and the simultaneous occurrence of the dipolarization at X~-10Re and the magnetic reconnection at X~-20Re at the time of the onset. In this study, we investigate a stability of the current sheet and the particle acceleration via particle simulation in order to assess the validity of the CCSR model and to clarify the mechanism of substorm onset. We give an initial magnetic field structure which is akin to the Earth's dipole magnetic field together with a stretched magnetic field by thin current sheet, and further add a weak northward magnetic field at the place where Near-Earth Neutral Line is expected to be formed. The results of simulation contain similar features that characterize the CCSR Model. A physically interpretation of the simulation result with the linear instability theory as well as comparison with observations will be given.

  9. Hyporheic Exchange: Analysis of Aquifer Heterogeneity, Channel Morphology and Bedforms- 2D and 3D Simulations Using MODFLOW and MODPATH

    NASA Astrophysics Data System (ADS)

    Matos, J. R.; Welty, C.; Packman, A.

    2005-12-01

    The main purpose of the simulations in this research is the analysis of three-dimensional surface-groundwater interchange in heterogeneous systems. The effects of channel pattern, bed forms and aquifer heterogeneity on flow interactions between stream and groundwater systems are examined in order to contribute for a better understanding of the hyporheic process. A two-dimensional approach was also adopted to allow comparisons with the three-dimensional results. The grid was designed using the correlation scales of the heterogeneous fields and the scale of the stream meanders. MODFLOW and MODPATH were used to evaluate magnitude, direction and spatial distribution of the exchange flow. PMWIN and PMPATH were used as pre and post-processors during the construction of the models and analysis of results. Gaining and losing streams as well as parallel flow and flow across streams were simulated as idealized cases intended to describe how properties of the streambed and aquifer in low-gradient lowland streams contribute to hyporheic exchange. At first a straight river was analyzed then meandering streams were created with a sine curve and variations on wavelength and amplitude. Bed forms were simulated assuming a sinusoidal distribution of pressure head in the bed surface. Aspects of the influence of bedforms on mechanisms such as "pumping" and "turnover" are expected to be addressed with simulations. Flow velocities between 20 and 40 cm/s in the channel were tested with the objective of showing the influence of river morphology and natural bed forms on the flow exchange in the hyporheic zone. Several meander cycles and four levels of hydraulic conductivity variance were analyzed. Results of flow variances along the cross-sections and wetted perimeter show the increasing on hyporheic exchange as the degree of heterogeneity increases. Particle tracking was performed to define hyporheic residence time distributions. When comparing the homogeneous fields with all degrees of

  10. Section 1. Simulation of surface-water integrated flow and transport in two-dimensions: SWIFT2D user's manual

    USGS Publications Warehouse

    Schaffranek, Raymond W.

    2004-01-01

    A numerical model for simulation of surface-water integrated flow and transport in two (horizontal-space) dimensions is documented. The model solves vertically integrated forms of the equations of mass and momentum conservation and solute transport equations for heat, salt, and constituent fluxes. An equation of state for salt balance directly couples solution of the hydrodynamic and transport equations to account for the horizontal density gradient effects of salt concentrations on flow. The model can be used to simulate the hydrodynamics, transport, and water quality of well-mixed bodies of water, such as estuaries, coastal seas, harbors, lakes, rivers, and inland waterways. The finite-difference model can be applied to geographical areas bounded by any combination of closed land or open water boundaries. The simulation program accounts for sources of internal discharges (such as tributary rivers or hydraulic outfalls), tidal flats, islands, dams, and movable flow barriers or sluices. Water-quality computations can treat reactive and (or) conservative constituents simultaneously. Input requirements include bathymetric and topographic data defining land-surface elevations, time-varying water level or flow conditions at open boundaries, and hydraulic coefficients. Optional input includes the geometry of hydraulic barriers and constituent concentrations at open boundaries. Time-dependent water level, flow, and constituent-concentration data are required for model calibration and verification. Model output consists of printed reports and digital files of numerical results in forms suitable for postprocessing by graphical software programs and (or) scientific visualization packages. The model is compatible with most mainframe, workstation, mini- and micro-computer operating systems and FORTRAN compilers. This report defines the mathematical formulation and computational features of the model, explains the solution technique and related model constraints, describes the

  11. 2D/3D quench simulation using ANSYS for epoxy impregnated Nb3Sn high field magnets

    SciTech Connect

    Ryuji Yamada et al.

    2002-09-19

    A quench program using ANSYS is developed for the high field collider magnet for three-dimensional analysis. Its computational procedure is explained. The quench program is applied to a one meter Nb{sub 3}Sn high field model magnet, which is epoxy impregnated. The quench simulation program is used to estimate the temperature and mechanical stress inside the coil as well as over the whole magnet. It is concluded that for the one meter magnet with the presented cross section and configuration, the thermal effects due to the quench is tolerable. But we need much more quench study and improvements in the design for longer magnets.

  12. Simulation of Ultra-Small MOSFETs Using a 2-D Quantum-Corrected Drift-Diffusion Model

    NASA Technical Reports Server (NTRS)

    Biegel, Bryan A.; Rafferty, Conor S.; Yu, Zhiping; Dutton, Robert W.; Ancona, Mario G.; Saini, Subhash (Technical Monitor)

    1998-01-01

    We describe an electronic transport model and an implementation approach that respond to the challenges of device modeling for gigascale integration. We use the density-gradient (DG) transport model, which adds tunneling and quantum smoothing of carrier density profiles to the drift-diffusion model. We present the current implementation of the DG model in PROPHET, a partial differential equation solver developed by Lucent Technologies. This implementation approach permits rapid development and enhancement of models, as well as run-time modifications and model switching. We show that even in typical bulk transport devices such as P-N diodes and BJTs, DG quantum effects can significantly modify the I-V characteristics. Quantum effects are shown to be even more significant in small, surface transport devices, such as sub-0.1 micron MOSFETs. In thin-oxide MOS capacitors, we find that quantum effects may reduce gate capacitance by 25% or more. The inclusion of quantum effects in simulations dramatically improves the match between C-V simulations and measurements. Significant quantum corrections also occur in the I-V characteristics of short-channel MOSFETs due to the gate capacitance correction.

  13. Evolving detectors of 2D patterns on a simulated CAM-Brain machine: an evolvable hardware tool for building a 75-million-neuron artificial brain

    NASA Astrophysics Data System (ADS)

    de Garis, Hugo; Korkin, Michael; Guttikonda, Padma; Cooley, Donald

    2000-11-01

    This paper presents some simulation results of the evolution of 2D visual pattern recognizers to be implemented very shortly on real hardware, namely the 'CAM-Brain Machine' (CBM), an FPGA based piece of evolvable hardware which implements a genetic algorithm (GA) to evolve a 3D cellular automata (CA) based neural network circuit module, of approximately 1,000 neurons, in about a second, i.e. a complete run of a GA, with 10,000s of circuit growths and performance evaluations. Up to 65,000 of these modules, each of which is evolved with a humanly specified function, can be downloaded into a large RAM space, and interconnected according to humanly specified gvdvips -o SPIE-2000.ps SPIE-2000 artificial brain architectures. This RAM, containing an artificial brain with up to 75 million neurons, is then updated by the CBM at a rate of 130 billion CA cells per second. Such speeds will enable real time control of robots and hopefully the birth of a new research field that we call 'brain building.' The first such artificial brain, to be built at STARLAB in 2000 and beyond, will be used to control the behaviors of a life sized kitten robot called 'Robokitty.' This kitten robot will need 2D pattern recognizers in the visual section of its artificial brain. This paper presents simulation results on the evolvability and generalization properties of such recognizers.

  14. Simulation of decay heat removal by natural convection in a pool type fast reactor model-ramona-with coupled 1D/2D thermal hydraulic code system

    SciTech Connect

    Kasinathan, N.; Rajakumar, A.; Vaidyanathan, G.; Chetal, S.C.

    1995-09-01

    Post shutdown decay heat removal is an important safety requirement in any nuclear system. In order to improve the reliability of this function, Liquid metal (sodium) cooled fast breeder reactors (LMFBR) are equipped with redundant hot pool dipped immersion coolers connected to natural draught air cooled heat exchangers through intermediate sodium circuits. During decay heat removal, flow through the core, immersion cooler primary side and in the intermediate sodium circuits are also through natural convection. In order to establish the viability and validate computer codes used in making predictions, a 1:20 scale experimental model called RAMONA with water as coolant has been built and experimental simulation of decay heat removal situation has been performed at KfK Karlsruhe. Results of two such experiments have been compiled and published as benchmarks. This paper brings out the results of the numerical simulation of one of the benchmark case through a 1D/2D coupled code system, DHDYN-1D/THYC-2D and the salient features of the comparisons. Brief description of the formulations of the codes are also included.

  15. Kinetic particle simulation of turbulence in an FRC geometry

    NASA Astrophysics Data System (ADS)

    Fulton, Daniel; Lau, Calvin; Holod, Ihor; Lin, Zhihong; Dettrick, Sean; Binderbauer, Michl; Tajima, Toshiki

    2014-10-01

    Core turbulence in a Field Reversed Configuration (FRC) is studied using the Gyrokinetic Toroidal Code with modified equilibrium geometry. The code solves the gyrokinetic equation for ions and the drift kinetic equation for electrons. The simulation region is an annulus which excludes plasma near the O-point to avoid breakdown of the gyrokinetic dynamics of ions. The C-2 FRC equilibrium is introduced to study similar conditions as found in the C-2 experiments, where the core is found to be relatively quiescent. In simulation, we find the C-2 plasma is stable to ion temperature gradient instabilities using realistic experimental parameters, consistent with experimental results obtained in C-2. When temperature and density gradients are enhanced beyond typical C-2 parameters, we observe a class of instabilities that appear as flute-like drift modes. These results shed light on a possible reason why transport temperature scaling in the C-2 core is radically different from that of typical turbulent transport scaling such as the Bohm-like regime. Progress is also reported on simulations of scrape off layer turbulence and electron driven turbulence.

  16. Simulation methods with extended stability for stiff biochemical Kinetics

    PubMed Central

    2010-01-01

    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 (bio)chemical 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 (bio)chemical systems. PMID:20701766

  17. Role of dayside transients in a substorm process: Results from the global kinetic simulation Vlasiator

    NASA Astrophysics Data System (ADS)

    Palmroth, M.; Hoilijoki, S.; Pfau-Kempf, Y.; Hietala, H.; Nishimura, Y.; Angelopoulos, V.; Pulkkinen, T. I.; Ganse, U.; Hannuksela, O.; von Alfthan, S.; Battarbee, M. C.; Vainio, R. O.

    2015-12-01

    We investigate the dayside-nightside coupling of the magnetospheric dynamics in a global kinetic simulation displaying the entire magnetosphere. We use the newly developed Vlasiator (http://vlasiator.fmi.fi), which is the world's first global hybrid-Vlasov simulation modelling the ions as distribution functions, while electrons are treated as a charge-neutralising fluid. Here, we run Vlasiator in the 5-dimensional (5D) setup, where the ordinary space is presented in the 2D noon-midnight meridional plane, embedding in each grid cell the 3D velocity space. This approach combines the improved physical solution with fine resolution, allowing to investigate kinetic processes as a consequence of the global magnetospheric evolution. The simulation is during steady southward interplanetary magnetic field. We observe dayside reconnection and the resulting 2D representations of flux transfer events (FTE). FTE's move tailwards and distort the magnetopause, while the largest of them even modify the plasma sheet location. In the nightside, the plasma sheet shows bead-like density enhancements moving slowly earthward. The tailward side of the dipolar field stretches. Strong reconnection initiates first in the near-Earth region, forming a tailward-moving magnetic island that cannibalises other islands forming further down the tail, increasing the island's volume and complexity. After this, several reconnection lines are formed again in the near-Earth region, resulting in several magnetic islands. At first, none of the earthward moving islands reach the closed field region because just tailward of the dipolar region exists a relatively stable X-line, which is strong enough to push most of the magnetic islands tailward. However, finally one of the tailward X-lines is strong enough to overcome the X-line nearest to Earth, forming a strong surge into the dipolar field region as there is nothing anymore to hold back the propagation of the structure. We investigate this substorm

  18. Kinetic Monte Carlo Simulation of Oxygen Diffusion in Ytterbium Disilicate

    NASA Astrophysics Data System (ADS)

    Good, Brian

    2015-03-01

    Ytterbium disilicate is of interest as a potential environmental barrier coating for aerospace applications, notably for use in next generation jet turbine engines. In such applications, the diffusion of oxygen and water vapor through these coatings is undesirable if high temperature corrosion is to be avoided. In an effort to understand the diffusion process in these materials, we have performed kinetic Monte Carlo simulations of vacancy-mediated oxygen diffusion in Ytterbium Disilicate. Oxygen vacancy site energies and diffusion barrier energies are computed using Density Functional Theory. We find that many potential diffusion paths involve large barrier energies, but some paths have barrier energies smaller than one electron volt. However, computed vacancy formation energies suggest that the intrinsic vacancy concentration is small in the pure material, with the result that the material is unlikely to exhibit significant oxygen permeability.

  19. Ultrahigh performance three-dimensional electromagnetic relativistic kinetic plasma simulation

    SciTech Connect

    Bowers, K. J.; Albright, B. J.; Yin, L.; Bergen, B.; Kwan, T. J. T.

    2008-05-15

    The algorithms, implementation details, and applications of VPIC, a state-of-the-art first principles 3D electromagnetic relativistic kinetic particle-in-cell code, are discussed. Unlike most codes, VPIC is designed to minimize data motion, as, due to physical limitations (including the speed of light{exclamation_point}), moving data between and even within modern microprocessors is more time consuming than performing computations. As a result, VPIC has achieved unprecedented levels of performance. For example, VPIC can perform {approx}0.17 billion cold particles pushed and charge conserving accumulated per second per processor on IBM's Cell microprocessor--equivalent to sustaining Los Alamos's planned Roadrunner supercomputer at {approx}0.56 petaflop (quadrillion floating point operations per second). VPIC has enabled previously intractable simulations in numerous areas of plasma physics, including magnetic reconnection and laser plasma interactions; next generation supercomputers like Roadrunner will enable further advances.

  20. Kinetic Simulations of SNR Shocks- Prospects for Particle Acceleration

    NASA Astrophysics Data System (ADS)

    Chapman, Sandra

    2006-02-01

    Recent kinetic simulations of supercritical, quasi-perpendicular shocksyield time varying shock solutions that cyclically reform on thespatio-temporal scales of the incoming protons. Whether a shock solution isstationary or reforming depends upon the plasma parameters which, for SNRshocks are ill defined but believed to be within thetime-dependent regime. We will first review the structure and evolution ofthe time dependentsolutions, and the acceleration processes of the ions and electrons inthese time dependent fields, for a proton-electron plasma. We will thenpresent recent results for a three component plasma: backgroundprotons; electrons; and a second heavier ion population. These accelerationmechanisms may generate a suprathermalïnjection$quot; population - a seed population for subsequentacceleration at the shock, which can in turn generate particles at cosmicray energies.

  1. Uncertainty Assessments of 2D and Axisymmetric Hypersonic Shock Wave - Turbulent Boundary Layer Interaction Simulations at Compression Corners

    NASA Technical Reports Server (NTRS)

    Gnoffo, Peter A.; Berry, Scott A.; VanNorman, John W.

    2011-01-01

    This paper is one of a series of five papers in a special session organized by the NASA Fundamental Aeronautics Program that addresses uncertainty assessments for CFD simulations in hypersonic flow. Simulations of a shock emanating from a compression corner and interacting with a fully developed turbulent boundary layer are evaluated herein. Mission relevant conditions at Mach 7 and Mach 14 are defined for a pre-compression ramp of a scramjet powered vehicle. Three compression angles are defined, the smallest to avoid separation losses and the largest to force a separated flow engaging more complicated flow physics. The Baldwin-Lomax and the Cebeci-Smith algebraic models, the one-equation Spalart-Allmaras model with the Catrix-Aupoix compressibility modification and two-equation models including Menter SST, Wilcox k-omega 98, and Wilcox k-omega 06 turbulence models are evaluated. Each model is fully defined herein to preclude any ambiguity regarding model implementation. Comparisons are made to existing experimental data and Van Driest theory to provide preliminary assessment of model form uncertainty. A set of coarse grained uncertainty metrics are defined to capture essential differences among turbulence models. Except for the inability of algebraic models to converge for some separated flows there is no clearly superior model as judged by these metrics. A preliminary metric for the numerical component of uncertainty in shock-turbulent-boundary-layer interactions at compression corners sufficiently steep to cause separation is defined as 55%. This value is a median of differences with experimental data averaged for peak pressure and heating and for extent of separation captured in new, grid-converged solutions presented here. This value is consistent with existing results in a literature review of hypersonic shock-turbulent-boundary-layer interactions by Roy and Blottner and with more recent computations of MacLean.

  2. AnisWave 2D

    2004-08-01

    AnisWave2D is a 2D finite-difference code for a simulating seismic wave propagation in fully anisotropic materials. The code is implemented to run in parallel over multiple processors and is fully portable. A mesh refinement algorithm has been utilized to allow the grid-spacing to be tailored to the velocity model, avoiding the over-sampling of high-velocity materials that usually occurs in fixed-grid schemes.

  3. Techniques utilized in the simulated altitude testing of a 2D-CD vectoring and reversing nozzle

    NASA Technical Reports Server (NTRS)

    Block, H. Bruce; Bryant, Lively; Dicus, John H.; Moore, Allan S.; Burns, Maureen E.; Solomon, Robert F.; Sheer, Irving

    1988-01-01

    Simulated altitude testing of a two-dimensional, convergent-divergent, thrust vectoring and reversing exhaust nozzle was accomplished. An important objective of this test was to develop test hardware and techniques to properly operate a vectoring and reversing nozzle within the confines of an altitude test facility. This report presents detailed information on the major test support systems utilized, the operational performance of the systems and the problems encountered, and test equipment improvements recommended for future tests. The most challenging support systems included the multi-axis thrust measurement system, vectored and reverse exhaust gas collection systems, and infrared temperature measurement systems used to evaluate and monitor the nozzle. The feasibility of testing a vectoring and reversing nozzle of this type in an altitude chamber was successfully demonstrated. Supporting systems performed as required. During reverser operation, engine exhaust gases were successfully captured and turned downstream. However, a small amount of exhaust gas spilled out the collector ducts' inlet openings when the reverser was opened more than 60 percent. The spillage did not affect engine or nozzle performance. The three infrared systems which viewed the nozzle through the exhaust collection system worked remarkably well considering the harsh environment.

  4. New insights into the generalized Rutherford equation for nonlinear neoclassical tearing mode growth from 2D reduced MHD simulations

    NASA Astrophysics Data System (ADS)

    Westerhof, E.; de Blank, H. J.; Pratt, J.

    2016-03-01

    Two dimensional reduced MHD simulations of neoclassical tearing mode growth and suppression by ECCD are performed. The perturbation of the bootstrap current density and the EC drive current density perturbation are assumed to be functions of the perturbed flux surfaces. In the case of ECCD, this implies that the applied power is flux surface averaged to obtain the EC driven current density distribution. The results are consistent with predictions from the generalized Rutherford equation using common expressions for Δ \\text{bs}\\prime and Δ \\text{ECCD}\\prime . These expressions are commonly perceived to describe only the effect on the tearing mode growth of the helical component of the respective current perturbation acting through the modification of Ohm’s law. Our results show that they describe in addition the effect of the poloidally averaged current density perturbation which acts through modification of the tearing mode stability index. Except for modulated ECCD, the largest contribution to the mode growth comes from this poloidally averaged current density perturbation.

  5. Optoacoustic temperature monitoring during HIFU impact on biological tissues: ex vivo study and numerical simulations of 2D temperature reconstruction

    NASA Astrophysics Data System (ADS)

    Nikitin, Sergey; Khokhlova, Tatiana; Pelivanov, Ivan

    2012-02-01

    Dependencies of the optoacoustic (OA) transformation efficiency on tissue temperature were obtained for the application in OA temperature monitoring during thermal therapies. Accurate measurement of the OA signal amplitude versus temperature was performed in different ex-vivo tissues in the temperature range 25°C - 80°C. The investigated tissues were selected to represent different structural components: chicken breast (skeletal muscle), porcine lard (fatty tissue) and porcine liver (richly perfused tissue). Backward mode of the OA signal detection and a narrow probe laser beam were used in the experiments to avoid the influence of changes in light scattering with tissue coagulation on the OA signal amplitude. Measurements were performed in heating and cooling regimes. Characteristic behavior of the OA signal amplitude temperature dependences in different temperature ranges were described in terms of changes in different structural components of the tissue samples. Finally, numerical simulation of the OA temperature monitoring with a linear transducers array was performed to demonstrate the possibility of real-time temperature mapping.

  6. Global approach for transient shear wave inversion based on the adjoint method: a comprehensive 2D simulation study.

    PubMed

    Arnal, B; Pinton, G; Garapon, P; Pernot, M; Fink, M; Tanter, M

    2013-10-01

    Shear wave imaging (SWI) maps soft tissue elasticity by measuring shear wave propagation with ultrafast ultrasound acquisitions (10 000 frames s(-1)). This spatiotemporal data can be used as an input for an inverse problem that determines a shear modulus map. Common inversion methods are local: the shear modulus at each point is calculated based on the values of its neighbour (e.g. time-of-flight, wave equation inversion). However, these approaches are sensitive to the information loss such as noise or the lack of the backscattered signal. In this paper, we evaluate the benefits of a global approach for elasticity inversion using a least-squares formulation, which is derived from full waveform inversion in geophysics known as the adjoint method. We simulate an acoustic waveform in a medium with a soft and a hard lesion. For this initial application, full elastic propagation and viscosity are ignored. We demonstrate that the reconstruction of the shear modulus map is robust with a non-uniform background or in the presence of noise with regularization. Compared to regular local inversions, the global approach leads to an increase of contrast (∼+3 dB) and a decrease of the quantification error (∼+2%). We demonstrate that the inversion is reliable in the case when there is no signal measured within the inclusions like hypoechoic lesions which could have an impact on medical diagnosis.

  7. Kinetic simulations of X-B and O-X-B mode conversion

    NASA Astrophysics Data System (ADS)

    Arefiev, A.; Du Toit, E. J.; Kohn, A.; Holzhauer, E.; Shevchenko, V. F.; Vann, R. G. L.

    2015-11-01

    High-performance spherical tokamaks are usually overdense (typically ωpe /ωce 4 in the core) and so regular electron cyclotron emission is blocked. However, electron Bernstein waves, generated at the local cyclotron frequency (and its harmonics) in the core may be observed outside the plasma via a mode conversion process that takes place typically in the plasma edge between an electromagnetic mode and the (electrostatic) electron Bernstein wave. Understanding the details of this mode conversion process is important in tokamaks with over-dense plasmas both for the interpretation of microwave diagnostic data and to assess the feasibility of EBW heating and/or current drive. To this end, we have performed the first ever 2-D fully-kinetic simulations of O-X-B mode conversion using the particle-in-cell code EPOCH. In addition to benchmarking these numerical results against the linear dispersion relation, we have also investigated nonlinearities associated with a larger incident intensity and the effect of a steeper (and more realistic) density gradient at the mode conversion layer. Simulations were performed on the HELIOS supercomputer at the IFERC-CSC, Rokkasho, Japan and on TACC supercomputers at the University of Texas at Austin.

  8. The application of quasi-steady approximation in atomic kinetics in simulation of hohlraum radiation drive

    NASA Astrophysics Data System (ADS)

    Ren, Guoli; Pei, Wenbing; Lan, Ke; Gu, Peijun; Li, Xin; Institute of Applied Physics; Computional Mathematics Team

    2011-10-01

    In current routine 2D simulation of hohlraum physics, we adopt the principal-quantum- number(n-level) average atom model(AAM). However, the experimental frequency-dependant radiative drive differs from our n-level simulated drive, which reminds us the need of a more detailed atomic kinetics description. The orbital-quantum-number(nl-level) AAM is a natural consideration but the in-line calculation consumes much more resources. We use a new method to built up a nl-level bound electron distribution using in-line n-level calculated plasma condition (such as temperature, density, average ionization degree). We name this method ``quasi-steady approximation.'' Using the re-built nl-level bound electron distribution (Pnl) , we acquire a new hohlraum radiative drive by post-processing. Comparison with the n-level post-processed hohlraum drive shows that we get an almost identical radiation flux but with more-detailed frequency-dependant structures.

  9. Planet formation bursts at the borders of the dead zone in 2D numerical simulations of circumstellar disks

    NASA Astrophysics Data System (ADS)

    Lyra, W.; Johansen, A.; Zsom, A.; Klahr, H.; Piskunov, N.

    2009-04-01

    Context: As accretion in protoplanetary disks is enabled by turbulent viscosity, the border between active and inactive (dead) zones constitutes a location where there is an abrupt change in the accretion flow. The gas accumulation that ensues triggers the Rossby wave instability, which in turn saturates into anticyclonic vortices. It has been suggested that the trapping of solids within them leads to a burst of planet formation on very short timescales. Aims: We study in the formation and evolution of the vortices in greater detail, focusing on the implications for the dynamics of embedded solid particles and planet formation. Methods: We performed two-dimensional global simulations of the dynamics of gas and solids in a non-magnetized thin protoplanetary disk with the Pencil code. We used multiple particle species of radius 1, 10, 30, and 100 cm. We computed the particles' gravitational interaction by a particle-mesh method, translating the particles' number density into surface density and computing the corresponding self-gravitational potential via fast Fourier transforms. The dead zone is modeled as a region of low viscosity. Adiabatic and locally isothermal equations of state are used. Results: The Rossby wave instability is triggered under a variety of conditions, thus making vortex formation a robust process. Inside the vortices, fast accumulation of solids occurs and the particles collapse into objects of planetary mass on timescales as short as five orbits. Because the drag force is size-dependent, aerodynamical sorting ensues within the vortical motion, and the first bound structures formed are composed primarily of similarly-sized particles. In addition to erosion due to ram pressure, we identify gas tides from the massive vortices as a disrupting agent of formed protoplanetary embryos. We find evidence that the backreaction of the drag force from the particles onto the gas modifies the evolution of the Rossby wave instability, with vortices being

  10. Solution structure of GCCAAT recognition motif by 2D NMR, spectral simulation, molecular modeling, and distance geometry calculations.

    PubMed

    Nibedita, R; Kumar, R A; Majumdar, A; Hosur, R V; Govil, G; Majumder, K; Chauhan, V S

    1993-09-01

    Solution conformation of a self-complementary 14-mer DNA duplex (d-GGATTGGCCAATCC) containing the GCCAAT recognition motif of several transcription factors has been investigated by NMR spectroscopy. Complete resonance assignment of all the protons (except H5',H5'' protons) has been obtained following standard procedures based on two-dimensional NMR techniques. Three-bond coupling constants have been determined by spectral simulation procedures. New strategies have been described and employed for quantifying NOE intensities from the structural point of view. Approximate ranges of gamma torsion angles have been obtained from a selective NOESY experiment, by estimating the J(4'-5'), J(4'-5''), or their sum in the H1'-H4' cross peaks of the spectrum. Likewise, ranges of epsilon torsion angles have been obtained by monitoring the H3' multiplicities in the H8/H6-H3' cross peaks in selective NOESY spectra. With the help of such a total of 73 coupling constraints, 79 NOE intensity constraints, and 108 H-bond constraints, model building has been carried out to obtain a structure which satisfies the constraints. Starting from such a structure, an expanded distance constraint set has been created which has been used for the distance geometry calculations using the program TANDY. In the best structure thus derived, interesting irregularities similar to a BI-BII transition have been observed in the center. The molecule exhibits a bend. The overall base stacking is different from that in either B- or A-DNA models. The base pairs are tilted with respect to the local helix axes. The observed structural features are likely to have important implications for the recognition mechanism of the GCCAAT motif.

  11. Variable Charge State Impurities in Coupled Kinetic Plasma-Kinetic Neutral Transport Simulations

    NASA Astrophysics Data System (ADS)

    Stotler, D. P.; Hager, R.; Kim, K.; Koskela, T.; Park, G.

    2015-11-01

    A previous version of the XGC0 neoclassical particle transport code with two fully stripped impurity species was used to study kinetic neoclassical transport in the DIII-D H-mode pedestal. To properly simulate impurities in the scrape-off layer and divertor and to account for radiative cooling, however, the impurity charge state distributions must evolve as the particles are transported into regions of different electron temperatures and densities. To do this, the charge state of each particle in XGC0 is included as a parameter in the list that represents the particle's location in phase space. Impurity ionizations and recombinations are handled with a dedicated collision routine. The associated radiative cooling is accumulated during the process and applied to the electron population later in the time step. The density profiles of the neutral impurities are simulated with the DEGAS 2 neutral transport code and then used as a background for electron impact ionization in XGC0 via a test particle Monte Carlo method analogous to that used for deuterium. This work supported by US DOE contracts DE-AC02-09CH11466.

  12. Coupled simulation of kinetic pedestal growth and MHD ELM crash

    SciTech Connect

    Park, G-Y; Cummings, J.; Chang, C S; Podhorszki, Norbert; Klasky, Scott A; Ku, S.; Pankin, A.; Samtaney, Ravi; Shoshani, A.; Snyder, P.; Sugiyama, L.

    2009-01-01

    Edge pedestal height and the accompanying ELM crash are critical elements of ITER physics yet to be understood and predicted through high performance computing. An entirely self-consistent first principles simulation is being pursued as a long term research goal, and the plan is planned for completion in time for ITER operation. However, a proof-of-principle work has already been established using a computational tool that employs the best first principles physics available at the present time. A kinetic edge equilibrium code XGC0, which can simulate the neoclassically dominant pedestal growth from neutral ionization (using a phenomenological residual turbulence diffusion motion superposed upon the neoclassical particle motion) is coupled to an extended MHD code M3D, which can perform the nonlinear ELM crash. The stability boundary of the pedestal is checked by an ideal MHD linear peeling-ballooning code, which has been validated against many experimental data sets for the large scale (type I) ELMs onset boundary. The coupling workflow and scientific results to be enabled by it are described.

  13. Coupled simulation of kinetic pedestal growth and MHD ELM crash

    SciTech Connect

    Park, G.; Cummings, J.; Chang, C. S.; Klasky, Scott A; Ku, S.; Podhorszki, Norbert; Pankin, A.; Samtaney, Ravi; Shoshani, A.; Snyder, P.; Strauss, H.; Sugiyama, L.; CPES Team, the

    2007-01-01

    Edge pedestal height and the accompanying ELM crash are critical elements of ITER physics yet to be understood and predicted through high performance computing. An entirely self-consistent first principles simulation is being pursued as a long term research goal, and the plan is planned for completion in time for ITER operation. However, a proof-of-principle work has already been established using a computational tool that employs the best first principles physics available at the present time. A kinetic edge equilibrium code XGC0, which can simulate the neoclassically dominant pedestal growth from neutral ionization (using a phenomenological residual turbulence diffusion motion superposed upon the neoclassical particle motion) is coupled to an extended MHD code M3D, which can perform the nonlinear ELM crash. The stability boundary of the pedestal is checked by an ideal MHD linear peeling-ballooning code, which has been validated against many experimental data sets for the large scale (type I) ELMs onset boundary. The coupling workflow and scientific results to be enabled by it are described.

  14. BET_VH probabilistic assessment of pyroclastic flows hazard at El Misti volcano, South Peru, based on geological record and numerical simulations with TITAN2D

    NASA Astrophysics Data System (ADS)

    Constantinescu, R.; Thouret, J. C.; Sandri, L.; Irimus, I. A.; Stefanescu, R.

    2012-04-01

    Pyroclastic density currents, which include pyroclastic surges and pyroclastic flows (PFs), are among the most dangerous volcanic phenomena. We present a probabilistic hazard assessment of the PFs generated from eruptive column collapse at El Misti volcano (5822 m) in South Peru. The high relief of the cone, the location of the city of Arequipa (~1,000,000 people) on two large volcanoclastic fans and the H (3.5 km)/L (17 km) ratio (0.2) between the summit and the city center, make PFs a direct threat. We consider three eruption scenario sizes: small Vulcanian/Phreatomagmatic (VEI 2), medium Sub-Plinian (VEI 3-4), and large Plinian (VEI 4+). We use the Event-Tree approach in a Bayesian scheme with BET_VH (Bayesian Event Tree for Volcanic Hazard) software. Quantitative data that stem from numerical simulations from TITAN2D (termed prior models) and from stratigraphic record (termed past data) are input to BET_VH, which enables us to compute the probabilities (in a 1-year time window) of (i) having an eruption (ii) in a selected location/vent (iii) of a specific size, (iv) and that this eruption will produce PFs (v) that will reach a location of interest around El Misti. TITAN2D simulation runs, expressed as color-coded thicknesses of PDC deposits, fit well the extent of past PFs deposits, including thick confined deposits (0.5-7 m) in the Rio Chili canyon and its tributary ravines (Quebradas San Lazaro, Huarangal and Agua Salada).The unconfined, thinner (≤10cm) deposits, as displayed by simulation runs on the interfluves, is attributed to ash-cloud surges. Such thin, fine ash deposits have not been emphasized in geological maps either because they have been removed away or remain yet unrecognized. The simulated Vulcanian flows, restricted to the upper part of the cone, become confined (0.1-1m thick) in the ravines which converge towards each of the three Quebradas. The simulated Subplinian PF deposits reach 0.1 to 1 m thick in the Quebradas and 1-4 m WNW of El

  15. A pseudo-spectral method for the simulation of poro-elastic seismic wave propagation in 2D polar coordinates using domain decomposition

    SciTech Connect

    Sidler, Rolf; Carcione, José M.; Holliger, Klaus

    2013-02-15

    We present a novel numerical approach for the comprehensive, flexible, and accurate simulation of poro-elastic wave propagation in 2D polar coordinates. An important application of this method and its extensions will be the modeling of complex seismic wave phenomena in fluid-filled boreholes, which represents a major, and as of yet largely unresolved, computational problem in exploration geophysics. In view of this, we consider a numerical mesh, which can be arbitrarily heterogeneous, consisting of two or more concentric rings representing the fluid in the center and the surrounding porous medium. The spatial discretization is based on a Chebyshev expansion in the radial direction and a Fourier expansion in the azimuthal direction and a Runge–Kutta integration scheme for the time evolution. A domain decomposition method is used to match the fluid–solid boundary conditions based on the method of characteristics. This multi-domain approach allows for significant reductions of the number of grid points in the azimuthal direction for the inner grid domain and thus for corresponding increases of the time step and enhancements of computational efficiency. The viability and accuracy of the proposed method has been rigorously tested and verified through comparisons with analytical solutions as well as with the results obtained with a corresponding, previously published, and independently benchmarked solution for 2D Cartesian coordinates. Finally, the proposed numerical solution also satisfies the reciprocity theorem, which indicates that the inherent singularity associated with the origin of the polar coordinate system is adequately handled.

  16. Development of Kinetic Mechanisms for Next-Generation Fuels and CFD Simulation of Advanced Combustion Engines

    SciTech Connect

    Pitz, William J.; McNenly, Matt J.; Whitesides, Russell; Mehl, Marco; Killingsworth, Nick J.; Westbrook, Charles K.

    2015-12-17

    Predictive chemical kinetic models are needed to represent next-generation fuel components and their mixtures with conventional gasoline and diesel fuels. These kinetic models will allow the prediction of the effect of alternative fuel blends in CFD simulations of advanced spark-ignition and compression-ignition engines. Enabled by kinetic models, CFD simulations can be used to optimize fuel formulations for advanced combustion engines so that maximum engine efficiency, fossil fuel displacement goals, and low pollutant emission goals can be achieved.

  17. A general kinetic-flow coupling model for FCC riser flow simulation.

    SciTech Connect

    Chang, S. L.

    1998-05-18

    A computational fluid dynamic (CFD) code has been developed for fluid catalytic cracking (FCC) riser flow simulation. Depending on the application of interest, a specific kinetic model is needed for the FCC flow simulation. This paper describes a method to determine a kinetic model based on limited pilot-scale test data. The kinetic model can then be used with the CFD code as a tool to investigate optimum operating condition ranges for a specific FCC unit.

  18. Temperature-dependent kinetic measurements and quasi-classical trajectory studies for the OH(+) + H2/D2 → H2O(+)/HDO(+) + H/D reactions.

    PubMed

    Martinez, Oscar; Ard, Shaun G; Li, Anyang; Shuman, Nicholas S; Guo, Hua; Viggiano, Albert A

    2015-09-21

    We have measured the temperature-dependent kinetics for the reactions of OH(+) with H2 and D2 using a selected ion flow tube apparatus. Reaction occurs via atom abstraction to result in H2O(+)/HDO(+) + H/D. Room temperature rate coefficients are in agreement with prior measurements and resulting temperature dependences are T(0.11) for the hydrogen and T(0.25) for the deuterated reactions. This work is prompted in part by recent theoretical work that mapped a full-dimensional global potential energy surface of H3O(+) for the OH(+) + H2 → H + H2O(+) reaction [A. Li and H. Guo, J. Phys. Chem. A 118, 11168 (2014)], and reported results of quasi-classical trajectory calculations, which are extended to a wider temperature range and initial rotational state specification here. Our experimental results are in excellent agreement with these calculations which accurately predict the isotope effect in addition to an enhancement of the reaction rate constant due to the molecular rotation of OH(+). The title reaction is of high importance to astrophysical models, and the temperature dependence of the rate coefficients determined here should now allow for better understanding of this reaction at temperatures more relevant to the interstellar medium.

  19. Temperature-dependent kinetic measurements and quasi-classical trajectory studies for the OH+ + H2/D2 → H2O+/HDO+ + H/D reactions

    NASA Astrophysics Data System (ADS)

    Martinez, Oscar; Ard, Shaun G.; Li, Anyang; Shuman, Nicholas S.; Guo, Hua; Viggiano, Albert A.

    2015-09-01

    We have measured the temperature-dependent kinetics for the reactions of OH+ with H2 and D2 using a selected ion flow tube apparatus. Reaction occurs via atom abstraction to result in H2O+/HDO+ + H/D. Room temperature rate coefficients are in agreement with prior measurements and resulting temperature dependences are T0.11 for the hydrogen and T0.25 for the deuterated reactions. This work is prompted in part by recent theoretical work that mapped a full-dimensional global potential energy surface of H3O+ for the OH+ + H2 → H + H2O+ reaction [A. Li and H. Guo, J. Phys. Chem. A 118, 11168 (2014)], and reported results of quasi-classical trajectory calculations, which are extended to a wider temperature range and initial rotational state specification here. Our experimental results are in excellent agreement with these calculations which accurately predict the isotope effect in addition to an enhancement of the reaction rate constant due to the molecular rotation of OH+. The title reaction is of high importance to astrophysical models, and the temperature dependence of the rate coefficients determined here should now allow for better understanding of this reaction at temperatures more relevant to the interstellar medium.

  20. Investigation of kinetics and thermodynamics of DNA hybridization by means of 2-D fluorescence spectroscopy and soft/hard modeling techniques.

    PubMed

    Ebrahimi, Sara; Kompany-Zareh, Mohsen

    2016-02-01

    Reversible hybridization reaction plays a key role in fundamental biological processes, in many laboratory techniques, and also in DNA based sensing devices. Comprehensive investigation of this process is, therefore, essential for the development of more sophisticated applications. Kinetics and thermodynamics of the hybridization reaction, as a second order process, are systematically investigated with the aid of the soft and hard chemometric methods. Labeling two complementary 21 mer DNA single strands with FAM and Texas red fluorophores, enabled recording of the florescence excitation-emission matrices during the experiments which led to three-way data sets. The presence of fluorescence resonance energy transfer in excitation and emission modes and the closure in concentration mode, made the three-way data arrays rank deficient. To acquire primary chemical information, restricted Tucker3 as a soft method was employed. Herein a model-based method, hard restricted trilinear decomposition, is introduced for in depth analysis of rank deficient three-way data sets. By employing proposed hard method, the nonlinear model parameters as well as the correct profiles could be estimated. In addition, a simple constraint is presented to extract chemically reasonable output profiles regarding the core elements of restricted Tucker3 model.

  1. 2D and 3D Visualizations of the Fault Areas, Initial Heights and Tsunami Simulations of Five Largest Historical Earthquakes in Mediterrenean Region.

    NASA Astrophysics Data System (ADS)

    Gürleme, Beran; Tarık Meriç, Hakan; Ulutaş, Ergin; Anunziato, Alessandro

    2016-04-01

    The aim of this study is the simulation and visualization of the initial and maximum tsunami wave heights in 2D and 3D along the Mediterranean coasts inferred from the five largest earthquakes in history in this region. The earthquakes considered in the study are 21 July 365 Crete, 8 August 1303 Crete, 3 May 1481 Rhodes, 28 December Messina and 21 May 2003 Algeria. All these earthquakes spawned tsunamis and inflicted damage in coastal regions. The study was conducted to explain which could be the potential Tsunami consequences caused by similar earthquakes occurring in the region in the future. The methodology used for the calculation of tsunami wave heights from the earthquakes includes the determination of earthquake parameters, modeling of the initial wave height, simulation of the wave propagation and calculation of the maximum wave heights near coastal areas. The parameters of the earthquakes are based on previously published fault mechanism solutions and known tectonic features of the regions. Static dislocation algorithm for the initial wave height is used from the parameters of focal mechanism solutions. The study was conducted also to understand the reliability of the previously published focal mechanism solutions for the earthquakes by using the principal stress axis in the regions. The 2D and 3D visualized models of tsunamis from the earthquakes include isometric grid representing the sea surface for the purpose of a better understanding of the initial tsunami mechanism compared to 1D visualizations. In many studies, the earthquake locations, tectonic features of the regions, initial heights and tsunami simulations are shown on maps as bird's eye in 1D visualization. However these kinds of features are related in depths and bathymetric features. For that reason, our approaches will contribute to have better understanding where the uplift- subsidence of initial heights and crests-troughs of simulated wave heights and thus provide a better insight of the

  2. Respiratory motion compensation for simultaneous PET/MR based on a 3D-2D registration of strongly undersampled radial MR data: a simulation study

    NASA Astrophysics Data System (ADS)

    Rank, Christopher M.; Heußer, Thorsten; Flach, Barbara; Brehm, Marcus; Kachelrieß, Marc

    2015-03-01

    We propose a new method for PET/MR respiratory motion compensation, which is based on a 3D-2D registration of strongly undersampled MR data and a) runs in parallel with the PET acquisition, b) can be interlaced with clinical MR sequences, and c) requires less than one minute of the total MR acquisition time per bed position. In our simulation study, we applied a 3D encoded radial stack-of-stars sampling scheme with 160 radial spokes per slice and an acquisition time of 38 s. Gated 4D MR images were reconstructed using a 4D iterative reconstruction algorithm. Based on these images, motion vector fields were estimated using our newly-developed 3D-2D registration framework. A 4D PET volume of a patient with eight hot lesions in the lungs and upper abdomen was simulated and MoCo 4D PET images were reconstructed based on the motion vector fields derived from MR. For evaluation, average SUVmean values of the artificial lesions were determined for a 3D, a gated 4D, a MoCo 4D and a reference (with ten-fold measurement time) gated 4D reconstruction. Compared to the reference, 3D reconstructions yielded an underestimation of SUVmean values due to motion blurring. In contrast, gated 4D reconstructions showed the highest variation of SUVmean due to low statistics. MoCo 4D reconstructions were only slightly affected by these two sources of uncertainty resulting in a significant visual and quantitative improvement in terms of SUVmean values. Whereas temporal resolution was comparable to the gated 4D images, signal-to-noise ratio and contrast-to-noise ratio were close to the 3D reconstructions.

  3. VIBA-Lab 3.0: Computer program for simulation and semi-quantitative analysis of PIXE and RBS spectra and 2D elemental maps

    NASA Astrophysics Data System (ADS)

    Orlić, Ivica; Mekterović, Darko; Mekterović, Igor; Ivošević, Tatjana

    2015-11-01

    VIBA-Lab is a computer program originally developed by the author and co-workers at the National University of Singapore (NUS) as an interactive software package for simulation of Particle Induced X-ray Emission and Rutherford Backscattering Spectra. The original program is redeveloped to a VIBA-Lab 3.0 in which the user can perform semi-quantitative analysis by comparing simulated and measured spectra as well as simulate 2D elemental maps for a given 3D sample composition. The latest version has a new and more versatile user interface. It also has the latest data set of fundamental parameters such as Coster-Kronig transition rates, fluorescence yields, mass absorption coefficients and ionization cross sections for K and L lines in a wider energy range than the original program. Our short-term plan is to introduce routine for quantitative analysis for multiple PIXE and XRF excitations. VIBA-Lab is an excellent teaching tool for students and researchers in using PIXE and RBS techniques. At the same time the program helps when planning an experiment and when optimizing experimental parameters such as incident ions, their energy, detector specifications, filters, geometry, etc. By "running" a virtual experiment the user can test various scenarios until the optimal PIXE and BS spectra are obtained and in this way save a lot of expensive machine time.

  4. Spectral Kinetic Simulation of the Ideal Multipole Resonance Probe

    NASA Astrophysics Data System (ADS)

    Gong, Junbo; Wilczek, Sebastian; Szeremley, Daniel; Oberrath, Jens; Eremin, Denis; Dobrygin, Wladislaw; Schilling, Christian; Friedrichs, Michael; Brinkmann, Ralf Peter

    2015-09-01

    The term Active Plasma Resonance Spectroscopy (APRS) denotes a class of diagnostic techniques which utilize the natural ability of plasmas to resonate on or near the electron plasma frequency ωpe: An RF signal in the GHz range is coupled into the plasma via an electric probe; the spectral response of the plasma is recorded, and a mathematical model is used to determine plasma parameters such as the electron density ne or the electron temperature Te. One particular realization of the method is the Multipole Resonance Probe (MRP). The ideal MRP is a geometrically simplified version of that probe; it consists of two dielectrically shielded, hemispherical electrodes to which the RF signal is applied. A particle-based numerical algorithm is described which enables a kinetic simulation of the interaction of the probe with the plasma. Similar to the well-known particle-in-cell (PIC), it contains of two modules, a particle pusher and a field solver. The Poisson solver determines, with the help of a truncated expansion into spherical harmonics, the new electric field at each particle position directly without invoking a numerical grid. The effort of the scheme scales linearly with the ensemble size N.

  5. Kinetic Monte Carlo Simulation of Oxygen Diffusion in Ytterbium Disilicate

    NASA Technical Reports Server (NTRS)

    Good, Brian S.

    2015-01-01

    Silicon-based ceramic components for next-generation jet turbine engines offer potential weight savings, as well as higher operating temperatures, both of which lead to increased efficiency and lower fuel costs. Silicon carbide (SiC), in particular, offers low density, good strength at high temperatures, and good oxidation resistance in dry air. However, reaction of SiC with high-temperature water vapor, as found in the hot section of jet turbine engines in operation, can cause rapid surface recession, which limits the lifetime of such components. Environmental Barrier Coatings (EBCs) are therefore needed if long component lifetime is to be achieved. Rare earth silicates such as Yb2Si2O7 and Yb2SiO5 have been proposed for such applications; in an effort to better understand diffusion in such materials, we have performed kinetic Monte Carlo (kMC) simulations of oxygen diffusion in Ytterbium disilicate, Yb2- Si2O7. The diffusive process is assumed to take place via the thermally activated hopping of oxygen atoms among oxygen vacancy sites or among interstitial sites. Migration barrier energies are computed using density functional theory (DFT).

  6. Kinetic Monte Carlo Simulation of Oxygen Diffusion in Ytterbium Disilicate

    NASA Technical Reports Server (NTRS)

    Good, Brian S.

    2015-01-01

    Ytterbium disilicate is of interest as a potential environmental barrier coating for aerospace applications, notably for use in next generation jet turbine engines. In such applications, the transport of oxygen and water vapor through these coatings to the ceramic substrate is undesirable if high temperature oxidation is to be avoided. In an effort to understand the diffusion process in these materials, we have performed kinetic Monte Carlo simulations of vacancy-mediated and interstitial oxygen diffusion in Ytterbium disilicate. Oxygen vacancy and interstitial site energies, vacancy and interstitial formation energies, and migration barrier energies were computed using Density Functional Theory. We have found that, in the case of vacancy-mediated diffusion, many potential diffusion paths involve large barrier energies, but some paths have barrier energies smaller than one electron volt. However, computed vacancy formation energies suggest that the intrinsic vacancy concentration is small. In the case of interstitial diffusion, migration barrier energies are typically around one electron volt, but the interstitial defect formation energies are positive, with the result that the disilicate is unlikely to exhibit experience significant oxygen permeability except at very high temperature.

  7. Fully Nonlinear Edge Gyrokinetic Simulations of Kinetic Geodesic-Acoustic Modes and Boundary Flows

    SciTech Connect

    Xu, X Q; Belli, E; Bodi, K; Candy, J; Chang, C S; Cohen, B I; Cohen, R H; Colella, P; Dimits, A M; Dorr, M R; Gao, Z; Hittinger, J A; Ko, S; Krasheninnikov, S; McKee, G R; Nevins, W M; Rognlien, T D; Snyder, P B; Suh, J; Umansky, M V

    2008-09-18

    We present edge gyrokinetic neoclassical simulations of tokamak plasmas using the fully nonlinear (full-f) continuum code TEMPEST. A nonlinear Boltzmann model is used for the electrons. The electric field is obtained by solving the 2D gyrokinetic Poisson Equation. We demonstrate the following: (1) High harmonic resonances (n > 2) significantly enhance geodesic-acoustic mode (GAM) damping at high-q (tokamak safety factor), and are necessary to explain both the damping observed in our TEMPEST q-scans and experimental measurements of the scaling of the GAM amplitude with edge q{sub 95} in the absence of obvious evidence that there is a strong q dependence of the turbulent drive and damping of the GAM. (2) The kinetic GAM exists in the edge for steep density and temperature gradients in the form of outgoing waves, its radial scale is set by the ion temperature profile, and ion temperature inhomogeneity is necessary for GAM radial propagation. (3) The development of the neoclassical electric field evolves through different phases of relaxation, including GAMs, their radial propagation, and their long-time collisional decay. (4) Natural consequences of orbits in the pedestal and scrape-off layer region in divertor geometry are substantial non-Maxwellian ion distributions and flow characteristics qualitatively like those observed in experiments.

  8. The application of quasi-steady approximation in atomic kinetics in simulation of hohlraum radiation drive

    NASA Astrophysics Data System (ADS)

    Ren, Guoli; Pei, Wenbing; Lan, Ke; Li, Xin; Hohlraum Physics Team

    2014-10-01

    In current routine 2D simulation of hohlraum physics, we adopt the principal-quantum-number (n-level) average atom model (AAM) in NLTE plasma description. The more sophisticated atomic kinetics description is better choice, but the in-line calculation consumes much more resource. By distinguishing the much more fast bound-bound atomic processes from the relative slow bound-free atomic processes, we found a method to built up a bound electron distribution (n-level or nl-level) using in-line n-level calculated plasma condition (such as temperature, density, average ionization degree). We name this method ``quasi-steady approximation.'' Using this method and the plasma condition calculated under n-level, we re-build the nl-level bound electron distribution (Pnl), and acquire a new hohlraum radiative drive by post-processing. Comparison with the n-level post-processed hohlraum drive shows that we get an almost identical radiation flux but with more-detailed frequency-dependant structures. Also we use this method in the benchmark gold sphere experiment, the constructed nl-level radiation drive resembles the experimental results and DCA results, while the n-level raditation does not.

  9. Kinetic Monte Carlo simulation of 4-nitrophenol ozonation in the presence of ZnO nanocatalyst

    NASA Astrophysics Data System (ADS)

    Rafiee, Marzieh; Bashiri, Hadis

    2015-06-01

    Kinetics and mechanism of 4-nitrophenol (4NP) ozonation in the presence of ZnO nanocatalyst were investigated by kinetic Monte Carlo simulation. A mechanism for catalytic ozonation of 4NP with ZnO nanocatalyst was suggested and the rate constants of each step were obtained. It was shown that the simulated kinetics data are in good agreement with experimental data. By using the obtained mechanism and kinetics parameters, the effect of initial concentrations of ozone, 4NP and nanocatalyst on the rate of ozonation was studied.

  10. Short-term groundwater fluxes in the hyporheic zone as a consequence of changing river stages; numerical simulation by HYDRUS 2D/3D.

    NASA Astrophysics Data System (ADS)

    Wyseure, Guido; Chou, Po-Yi

    2010-05-01

    All hydrological handbooks contain methods for direct runoff and base-flow separation. The semi-log separation method is the most classical one. One can, however, question the physical base for such method. In addition, the water fluxes in the riverbed are important for ecology and water quality. In our study an 2-D cross-section including the river and the surrounding aquifer was set-up in HYDRUS 2D/3D. Initial conditions were a steady-state subsurface flow feeding the river with a recharge from the soil surface. A surface runoff event was simulated by a rise and recession of the water level in the river. Differences between summer and winter situation were explored by given representative temperatures to the different components of the river-aquifer system. The simulations show that the fluxes are very different along the riverbed. Even during steady state baseflow we see that the fluxes through the bottom were 2 to 3 times smaller as compared to the side banks. During the hydrographs the proportion can become up to 5 times. Another interesting result is that within the time frame of the hydrograph and its immediate recession relatively little water, which pentetrated in the aquifer, returns to the river. Most of the water replenishes the aquifer and there is only a very small rise of baseflow. In our simulation we returned to the original level as before the hydrograph, so in reality even less or no rise in baseflow may occur immediately after a hydrograph. Of course, in a longer time-frame the recharge of the aquifer will give a rise to the actual subsurface drainage. The change in seasonal temperatures within the river-aquifer system has a substantial effect. For identical river stage hydrograph changes the hyporheic exchange fluxes are more intense in summer than in winter. If we define the hyporheic zone as the extedn to which the water fluxes from the river can penetrate, then we see that this zone is wider on the sides as compared to the bottom of the

  11. Effects of Precipitation on Ocean Mixed-Layer Temperature and Salinity as Simulated in a 2-D Coupled Ocean-Cloud Resolving Atmosphere Model

    NASA Technical Reports Server (NTRS)

    Li, Xiaofan; Sui, C.-H.; Lau, K-M.; Adamec, D.

    1999-01-01

    A two-dimensional coupled ocean-cloud resolving atmosphere model is used to investigate possible roles of convective scale ocean disturbances induced by atmospheric precipitation on ocean mixed-layer heat and salt budgets. The model couples a cloud resolving model with an embedded mixed layer-ocean circulation model. Five experiment are performed under imposed large-scale atmospheric forcing in terms of vertical velocity derived from the TOGA COARE observations during a selected seven-day period. The dominant variability of mixed-layer temperature and salinity are simulated by the coupled model with imposed large-scale forcing. The mixed-layer temperatures in the coupled experiments with 1-D and 2-D ocean models show similar variations when salinity effects are not included. When salinity effects are included, however, differences in the domain-mean mixed-layer salinity and temperature between coupled experiments with 1-D and 2-D ocean models could be as large as 0.3 PSU and 0.4 C respectively. Without fresh water effects, the nocturnal heat loss over ocean surface causes deep mixed layers and weak cooling rates so that the nocturnal mixed-layer temperatures tend to be horizontally-uniform. The fresh water flux, however, causes shallow mixed layers over convective areas while the nocturnal heat loss causes deep mixed layer over convection-free areas so that the mixed-layer temperatures have large horizontal fluctuations. Furthermore, fresh water flux exhibits larger spatial fluctuations than surface heat flux because heavy rainfall occurs over convective areas embedded in broad non-convective or clear areas, whereas diurnal signals over whole model areas yield high spatial correlation of surface heat flux. As a result, mixed-layer salinities contribute more to the density differences than do mixed-layer temperatures.

  12. SU-E-T-35: An Investigation of the Accuracy of Cervical IMRT Dose Distribution Using 2D/3D Ionization Chamber Arrays System and Monte Carlo Simulation

    SciTech Connect

    Zhang, Y; Yang, J; Liu, H; Liu, D

    2014-06-01

    Purpose: The purpose of this work is to compare the verification results of three solutions (2D/3D ionization chamber arrays measurement and Monte Carlo simulation), the results will help make a clinical decision as how to do our cervical IMRT verification. Methods: Seven cervical cases were planned with Pinnacle 8.0m to meet the clinical acceptance criteria. The plans were recalculated in the Matrixx and Delta4 phantom with the accurate plans parameters. The plans were also recalculated by Monte Carlo using leaf sequences and MUs for individual plans of every patient, Matrixx and Delta4 phantom. All plans of Matrixx and Delta4 phantom were delivered and measured. The dose distribution of iso slice, dose profiles, gamma maps of every beam were used to evaluate the agreement. Dose-volume histograms were also compared. Results: The dose distribution of iso slice and dose profiles from Pinnacle calculation were in agreement with the Monte Carlo simulation, Matrixx and Delta4 measurement. A 95.2%/91.3% gamma pass ratio was obtained between the Matrixx/Delta4 measurement and Pinnacle distributions within 3mm/3% gamma criteria. A 96.4%/95.6% gamma pass ratio was obtained between the Matrixx/Delta4 measurement and Monte Carlo simulation within 2mm/2% gamma criteria, almost 100% gamma pass ratio within 3mm/3% gamma criteria. The DVH plot have slightly differences between Pinnacle and Delta4 measurement as well as Pinnacle and Monte Carlo simulation, but have excellent agreement between Delta4 measurement and Monte Carlo simulation. Conclusion: It was shown that Matrixx/Delta4 and Monte Carlo simulation can be used very efficiently to verify cervical IMRT delivery. In terms of Gamma value the pass ratio of Matrixx was little higher, however, Delta4 showed more problem fields. The primary advantage of Delta4 is the fact it can measure true 3D dosimetry while Monte Carlo can simulate in patients CT images but not in phantom.

  13. Molecular Dynamics Simulations to Investigate the Influences of Amino Acid Mutations on Protein Three-Dimensional Structures of Cytochrome P450 2D6.1, 2, 10, 14A, 51, and 62.

    PubMed

    Fukuyoshi, Shuichi; Kometani, Masaharu; Watanabe, Yurie; Hiratsuka, Masahiro; Yamaotsu, Noriyuki; Hirono, Shuichi; Manabe, Noriyoshi; Takahashi, Ohgi; Oda, Akifumi

    2016-01-01

    Many natural mutants of the drug metabolizing enzyme cytochrome P450 (CYP) 2D6 have been reported. Because the enzymatic activities of many mutants are different from that of the wild type, the genetic polymorphism of CYP2D6 plays an important role in drug metabolism. In this study, the molecular dynamics simulations of the wild type and mutants of CYP2D6, CYP2D6.1, 2, 10, 14A, 51, and 62 were performed, and the predictions of static and dynamic structures within them were conducted. In the mutant CYP2D6.10, 14A, and 61, dynamic properties of the F-G loop, which is one of the components of the active site access channel of CYP2D6, were different from that of the wild type. The F-G loop acted as the "hatch" of the channel, which was closed in those mutants. The structure of CYP2D6.51 was not converged by the simulation, which indicated that the three-dimensional structure of CYP2D6.51 was largely different from that of the wild type. In addition, the intramolecular interaction network of CYP2D6.10, 14A, and 61 was different from that of the wild type, and it is considered that these structural changes are the reason for the decrease or loss of enzymatic activities. On the other hand, the static and dynamic properties of CYP2D6.2, whose activity was normal, were not considerably different from those of the wild type.

  14. Molecular Dynamics Simulations to Investigate the Influences of Amino Acid Mutations on Protein Three-Dimensional Structures of Cytochrome P450 2D6.1, 2, 10, 14A, 51, and 62

    PubMed Central

    Watanabe, Yurie; Hiratsuka, Masahiro; Yamaotsu, Noriyuki; Hirono, Shuichi; Manabe, Noriyoshi; Takahashi, Ohgi; Oda, Akifumi

    2016-01-01

    Many natural mutants of the drug metabolizing enzyme cytochrome P450 (CYP) 2D6 have been reported. Because the enzymatic activities of many mutants are different from that of the wild type, the genetic polymorphism of CYP2D6 plays an important role in drug metabolism. In this study, the molecular dynamics simulations of the wild type and mutants of CYP2D6, CYP2D6.1, 2, 10, 14A, 51, and 62 were performed, and the predictions of static and dynamic structures within them were conducted. In the mutant CYP2D6.10, 14A, and 61, dynamic properties of the F-G loop, which is one of the components of the active site access channel of CYP2D6, were different from that of the wild type. The F-G loop acted as the “hatch” of the channel, which was closed in those mutants. The structure of CYP2D6.51 was not converged by the simulation, which indicated that the three-dimensional structure of CYP2D6.51 was largely different from that of the wild type. In addition, the intramolecular interaction network of CYP2D6.10, 14A, and 61 was different from that of the wild type, and it is considered that these structural changes are the reason for the decrease or loss of enzymatic activities. On the other hand, the static and dynamic properties of CYP2D6.2, whose activity was normal, were not considerably different from those of the wild type. PMID:27046024

  15. Fractal and fractional calculus to model hydrological processes with application to particle-based 2D and 3D landslide simulation

    NASA Astrophysics Data System (ADS)

    Martelloni, Gianluca; Bagnoli, Franco; Di Cintio, Pierfrancesco

    2015-04-01

    We integrate existing soil infiltration modeling with particle based methods in order to simulate two and three-dimensional setups of triggered landslides. Commonly, the infiltration models are based on continuum schemes (e.g. Eulerian approach) by means of which it is possible to define the field of the pore pressure within a soil. By contrast, the particle based methods follow a Lagrangian scheme that allows one to identify the particle trajectories and their dynamical properties. In this work, in order to simulate the triggering mechanism, we apply the classical, fractal and fractional Richards equations and the Mohr-Coulomb failure criterion, adapted to the molecular dynamics technique. In our scheme the (local) positive pore pressure is simply implemented as a perturbation of the rest state of each grain. Therefore, the pore pressure function can be interpreted as a time-space dependent scalar field acting on each particle. To initialize the system we generate, using a molecular dynamics based algorithm, a mechanically stable disk (2D) or sphere (3D) packing simulating the consolidated soil. In this way, we can built the micro and macro pore structure related to different infiltration time scales. The inter-particle interactions are modeled with a Lennard-Jones like potential. The particle positions are updated in time, after and during a rainfall, with standard molecular dynamics. We analyze the sensitivity of the model with respect to the variation of some parameters such as hydraulic conductivity, cohesion, slope and friction angle, soil depth and fractional order of the generalized infiltration model. In addition, we consider both regular and random particle configurations. The results of our simulations are found to be in agreement with real landslides. In particular, the mean velocity patterns of the simulated landslides appear extremely similar to the observed ones. Moreover, it is possible to apply the method of the inverse surface displacement

  16. Evidence of downstream high speed jets by a non-stationary and rippled front of quasi-parallel shock: 2-D hybrid simulations

    NASA Astrophysics Data System (ADS)

    Hao, Yufei; Lu, Quanming; Lembege, Bertrand; Huang, Can; Wu, Mingyu; Guo, Fan; Shan, Lican; Zheng, Jian; Wang, Shui

    2015-04-01

    Experimental observations from space missions (including Cluster more recently) have clearly revealed the existence of high speed jets (HSJ) in the downstream region of the quasi-parallel terrestrial bow shock. Presently, two-dimensional (2-D) hybrid simulations are performed to reproduce and investigate the formation of such HSJ through a rippled quasi-parallel shock front. The simulation results show (i) that such shock fronts are strongly nonstationary (self reformation) along the shock normal, and (ii) that ripples are evidenced along the shock front as the upstream ULF waves (excited by interaction between incoming and reflected ions) are convected back to the front by the solar wind and contribute to the rippling formation. Then, these ripples are inherent structures of a quasi-parallel shock and the self reformation of the shock is not synchronous along the surface of the shock front. As a consequence, new incoming solar wind ions interact differently at different locations along the shock surface, and some can be only deflected (instead of being decelerated) at locations where ripples are large enough to play the role of local « secondary » shock. Therefore, the ion bulk velocity is also different locally after ions are transmitted dowstream, and local high-speed jets patterns are formed somewhere downstream. After a short reminder of main quasi-parallel shock features, this presentation will focus (i) on experimental observations of HSJ, (ii) on our preliminary simulation results obtained on HSJ, (iii) on their relationship with local bursty patterns of (turbulent) magnetic field evidenced at the front, and (iv) on the spatial and time scales of HSJ to be compared later on with experimental observations. Such downstream HSJ are shown to be generated by the nonstationary shock front itself and do not require any upstream perturbations (such as tangential/rotational discontinuity, HFA, etc..) to be convected by the solar wind and to interact with the shock

  17. Monte Carlo simulation of the dose response of a novel 2D silicon diode array for use in hybrid MRI–LINAC systems

    SciTech Connect

    Gargett, Maegan Rosenfeld, Anatoly; Oborn, Brad; Metcalfe, Peter

    2015-02-15

    Purpose: MRI-guided radiation therapy systems (MRIgRT) are being developed to improve online imaging during treatment delivery. At present, the operation of single point dosimeters and an ionization chamber array have been characterized in such systems. This work investigates a novel 2D diode array, named “magic plate,” for both single point calibration and 2D positional performance, the latter being a key element of modern radiotherapy techniques that will be delivered by these systems. Methods: GEANT4 Monte Carlo methods have been employed to study the dose response of a silicon diode array to 6 MV photon beams, in the presence of in-line and perpendicularly aligned uniform magnetic fields. The array consists of 121 silicon diodes (dimensions 1.5 × 1.5 × 0.38 mm{sup 3}) embedded in kapton substrate with 1 cm pitch, spanning a 10 × 10 cm{sup 2} area in total. A geometrically identical, water equivalent volume was simulated concurrently for comparison. The dose response of the silicon diode array was assessed for various photon beam field shapes and sizes, including an IMRT field, at 1 T. The dose response was further investigated at larger magnetic field strengths (1.5 and 3 T) for a 4 × 4 cm{sup 2} photon field size. Results: The magic plate diode array shows excellent correspondence (< ± 1%) to water dose in the in-line orientation, for all beam arrangements and magnetic field strengths investigated. The perpendicular orientation, however, exhibits a dose shift with respect to water at the high-dose-gradient beam edge of jaw-defined fields [maximum (4.3 ± 0.8)% over-response, maximum (1.8 ± 0.8)% under-response on opposing side for 1 T, uncertainty 1σ]. The trend is not evident in areas with in-field dose gradients typical of IMRT dose maps. Conclusions: A novel 121 pixel silicon diode array detector has been characterized by Monte Carlo simulation for its performance inside magnetic fields representative of current prototype and proposed MRI

  18. HYDRUS 2-D water balance simulations in a changing drift sand landscape: a realistic case from the last millennium in the Campine area, northern Belgium

    NASA Astrophysics Data System (ADS)

    Leterme, Bertrand; Beerten, Koen

    2013-04-01

    Climate, soils and vegetation are known to exert strong controls on the water balance in a given area. The role of geomorphological processes, however, is generally overlooked in hydrological studies. In this study, the impact of landscape evolution, including geomorphological processes, is being assessed using HYDRUS 2-D simulations. A realistic sequence of consecutive landscape development stages during the last millennium in the Campine area was taken to investigate the potential role of changing landscapes on the water balance. The sequence is based on a detailed landscape reconstruction of a small interfluve in the Nete basin (Campine area, northern Belgium), following a study of sediment-soil profiles using classical geomorphological techniques, optically stimulated luminescence dating, palynology and historical archives. At least four distinctive phases in the topography-soil-vegetation system have been identified: around ca. 1000 a BP, 500 a BP, 250 a BP and 150 a BP. The sequence is characterised by progressive destruction of the soil catena (podzol profile) and vegetation, and an overall increase in relief intensity due to heavy use of land, until the landscape became stabilized ca. 150 a BP. In parallel, soil hydraulic properties were measured and used for parameterization of the HYDRUS simulations. For each stage of the sequence, a two-dimensional landscape was drawn in HYDRUS-2D using the reconstructed information on vegetation, topography, soil horizons and soil hydraulic properties. The impact of changes in this geomorphological system on water balance was then evaluated by applying a 30-year time series of climate observations. Using the same recent climate data for the different stages allows to focus on the effect of geomorphological and land use changes on evapotranspiration, runoff and groundwater recharge. In general, the results show that soil development and/or erosion alone would have had only very limited impact on the water balance during

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

    NASA Astrophysics Data System (ADS)

    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

  20. 2D design rule and layout analysis using novel large-area first-principles-based simulation flow incorporating lithographic and stress effects

    NASA Astrophysics Data System (ADS)

    Prins, Steven L.; Blatchford, James; Olubuyide, Oluwamuyiwa; Riley, Deborah; Chang, Simon; Hong, Qi-Zhong; Kim, T. S.; Borges, Ricardo; Lin, Li

    2009-03-01

    As design rules and corresponding logic standard cell layouts continue to shrink node-on-node in accordance with Moore's law, complex 2D interactions, both intra-cell and between cells, become much more prominent. For example, in lithography, lack of scaling of λ/NA implies aggressive use of resolution enhancement techniques to meet logic scaling requirements-resulting in adverse effects such as 'forbidden pitches'-and also implies an increasing range of optical influence relative to cell size. These adverse effects are therefore expected to extend well beyond the cell boundary, leading to lithographic marginalities that occur only when a given cell is placed "in context" with other neighboring cells in a variable design environment [1]. This context dependence is greatly exacerbated by increased use of strain engineering techniques such as SiGe and dual-stress liners (DSL) to enhance transistor performance, both of which also have interaction lengths on the order of microns. The use of these techniques also breaks the formerly straightforward connection between lithographic 'shapes' and end-of-line electrical performance, thus making the formulation of design rules that are robust to process variations and complex 2D interactions more difficult. To address these issues, we have developed a first-principles-based simulation flow to study contextdependent electrical effects in layout, arising not only from lithography, but also from stress and interconnect parasitic effects. This flow is novel in that it can be applied to relatively large layout clips- required for context-dependent analysis-without relying on semi-empirical or 'black-box' models for the fundamental electrical effects. The first-principles-based approach is ideal for understanding contextdependent effects early in the design phase, so that they can be mitigated through restrictive design rules. The lithographic simulations have been discussed elsewhere [1] and will not be presented in detail. The

  1. Verification of electromagnetic fluid-kinetic hybrid electron model in global gyrokinetic particle simulation

    NASA Astrophysics Data System (ADS)

    Holod, I.; Lin, Z.

    2013-03-01

    The fluid-kinetic hybrid electron model is verified in global gyrokinetic particle simulation of linear electromagnetic drift-Alfvénic instabilities in tokamak. In particular, we have recovered the β-stabilization of the ion temperature gradient mode, transition to collisionless trapped electron mode, and the onset of kinetic ballooning mode as βe (ratio of electron kinetic pressure to magnetic pressure) increases.

  2. OBJECT KINETIC MONTE CARLO SIMULATIONS OF CASCADE ANNEALING IN TUNGSTEN

    SciTech Connect

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

    2014-03-31

    The objective of this work is to study the annealing of primary cascade damage created by primary knock-on atoms (PKAs) of various energies, at various temperatures in bulk tungsten using the object kinetic Monte Carlo (OKMC) method.

  3. Note on quantitatively correct simulations of the kinetic beam-plasma instability

    SciTech Connect

    Lotov, K. V.; Timofeev, I. V.; Mesyats, E. A.; Snytnikov, A. V.; Vshivkov, V. A.

    2015-02-15

    A large number of model particles are shown necessary for quantitatively correct simulations of the kinetic beam-plasma instability with the clouds-in-cells method. The required number of particles scales inversely with the expected growth rate, as only a narrow interval of beam velocities is resonant with the wave in the kinetic regime.

  4. Expression of transcription factors after short-term exposure of Arabidopsis thaliana cell cultures to hypergravity and simulated microgravity (2-D/3-D clinorotation, magnetic levitation)

    NASA Astrophysics Data System (ADS)

    Babbick, M.; Dijkstra, C.; Larkin, O. J.; Anthony, P.; Davey, M. R.; Power, J. B.; Lowe, K. C.; Cogoli-Greuter, M.; Hampp, R.

    Gravity is an important environmental factor that controls plant growth and development. Studies have shown that the perception of gravity is not only a property of specialized cells, but can also be performed by undifferentiated cultured cells. In this investigation, callus of Arabidopsis thaliana cv. Columbia was used to investigate the initial steps of gravity-related signalling cascades, through altered expression of transcription factors (TFs). TFs are families of small proteins that regulate gene expression by binding to specific promoter sequences. Based on microarray studies, members of the gene families WRKY, MADS-box, MYB, and AP2/EREBP were selected for investigation, as well as members of signalling chains, namely IAA 19 and phosphoinositol-4-kinase. Using qRT-PCR, transcripts were quantified within a period of 30 min in response to hypergravity (8 g), clinorotation [2-D clinostat and 3-D random positioning machine (RPM)] and magnetic levitation (ML). The data indicated that (1) changes in gravity induced stress-related signalling, and (2) exposure in the RPM induced changes in gene expression which resemble those of magnetic levitation. Two dimensional clinorotation resulted in responses similar to those caused by hypergravity. It is suggested that RPM and ML are preferable to simulate microgravity than clinorotation.

  5. Numerical simulation on the thermal radiative properties of a 2D SiO2/W/SiO2/W layered grating for thermophotovoltaic applications

    NASA Astrophysics Data System (ADS)

    Zhao, Yi; Fu, Ceji

    2016-10-01

    Tailoring the spectrum of thermal emission from the emitter is important for improving the performance of a thermophotovoltaic (TPV) system. In this work, a two-dimensional (2D) layered grating structure made of SiO2 and tungsten (W), which can realize wavelength-selective control of thermal emission, was proposed for a potential emitter in TPV applications. Numerical simulations of the spectral emissivity of the structure from the ultraviolet (UV) to the mid-infrared region reveals that the spectral-normal emissivity of the structure is enhanced to above 0.95 in the wavelength region from 0.55 μm to 1.9 μm for both TE and TM waves, but drops sharply at wavelength larger than 2 μm. Physical mechanisms responsible for the wavelength-selective emissivity were elucidated as due to resonance of magnetic polaritons (MPs) in the SiO2 spacer and in the grooves of the tungsten grating, Wood's anomaly (WA), excitation of surface plasmon polaritons (SPPs) and wave interference. Furthermore, the structure was found to exhibit quasi-diffuse and polarization-insensitive features of thermal emission, suggesting that the proposed structure can serve as the emitter in the design of high performance TPV systems.

  6. 2D FTLE in 3D Flows: The accuracy of using two-dimensional data for Lagrangian analysis in a three-dimensional turbulent channel simulation

    NASA Astrophysics Data System (ADS)

    Rockwood, Matthew; Green, Melissa

    2012-11-01

    In experimental, three-dimensional vortex-dominated flows, common particle image velocimetry (PIV) data is often collected in only the plane of interest due to equipment constraints. For flows with significant out of plane velocities or velocity gradients, this can create large discrepancies in Lagrangian analyses that require accurate particle trajectories. A Finite Time Lyapunov Exponent (FTLE) analysis is one such example, and has been shown to be very powerful at examining vortex dynamics and interactions in a variety of aperiodic flows. In this work, FTLE analysis of a turbulent channel simulation was conducted using both full three-dimensional velocity data and modified planar data extracted from the same computational domain. When the out of plane velocity component is neglected the difference in FTLE fields is non-trivial. A quantitative comparison and computation of error is presented for several planes across the width of the channel to determine the efficacy of using 2D analyses on the inherently 3D flows.

  7. Icarus: A 2D direct simulation Monte Carlo (DSMC) code for parallel computers. User`s manual - V.3.0

    SciTech Connect

    Bartel, T.; Plimpton, S.; Johannes, J.; Payne, J.

    1996-10-01

    Icarus is a 2D Direct Simulation Monte Carlo (DSMC) code which has been optimized for the parallel computing environment. The code is based on the DSMC method of Bird and models from free-molecular to continuum flowfields in either cartesian (x, y) or axisymmetric (z, r) coordinates. Computational particles, representing a given number of molecules or atoms, are tracked as they have collisions with other particles or surfaces. Multiple species, internal energy modes (rotation and vibration), chemistry, and ion transport are modelled. A new trace species methodology for collisions and chemistry is used to obtain statistics for small species concentrations. Gas phase chemistry is modelled using steric factors derived from Arrhenius reaction rates. Surface chemistry is modelled with surface reaction probabilities. The electron number density is either a fixed external generated field or determined using a local charge neutrality assumption. Ion chemistry is modelled with electron impact chemistry rates and charge exchange reactions. Coulomb collision cross-sections are used instead of Variable Hard Sphere values for ion-ion interactions. The electrostatic fields can either be externally input or internally generated using a Langmuir-Tonks model. The Icarus software package includes the grid generation, parallel processor decomposition, postprocessing, and restart software. The commercial graphics package, Tecplot, is used for graphics display. The majority of the software packages are written in standard Fortran.

  8. A novel 1D/2D model for simulating conjugate heat transfer applied to flow boiling in tubes with external fins

    NASA Astrophysics Data System (ADS)

    Ocłoń, Paweł; Łopata, Stanisław; Nowak, Marzena

    2014-09-01

    This study presents a novel, simplified model for the time-efficient simulation of transient conjugate heat transfer in round tubes. The flow domain and the tube wall are modeled in 1D and 2D, respectively and empirical correlations are used to model the flow domain in 1D. The model is particularly useful when dealing with complex physics, such as flow boiling, which is the main focus of this study. The tube wall is assumed to have external fins. The flow is vertical upwards. Note that straightforward computational fluid dynamics (CFD) analysis of conjugate heat transfer in a system of tubes, leads to 3D modeling of fluid and solid domains. Because correlation is used and dimensionality reduced, the model is numerically more stable and computationally more time-efficient compared to the CFD approach. The benefit of the proposed approach is that it can be applied to large systems of tubes as encountered in many practical applications. The modeled equations are discretized in space using the finite volume method, with central differencing for the heat conduction equation in the solid domain, and upwind differencing of the convective term of the enthalpy transport equation in the flow domain. An explicit time discretization with forward differencing was applied to the enthalpy transport equation in the fluid domain. The conduction equation in the solid domain was time discretized using the Crank-Nicholson scheme. The model is applied in different boundary conditions and the predicted boiling patterns and temperature fields are discussed.

  9. A novel 1D/2D model for simulating conjugate heat transfer applied to flow boiling in tubes with external fins

    NASA Astrophysics Data System (ADS)

    Ocłoń, Paweł; Łopata, Stanisław; Nowak, Marzena

    2015-04-01

    This study presents a novel, simplified model for the time-efficient simulation of transient conjugate heat transfer in round tubes. The flow domain and the tube wall are modeled in 1D and 2D, respectively and empirical correlations are used to model the flow domain in 1D. The model is particularly useful when dealing with complex physics, such as flow boiling, which is the main focus of this study. The tube wall is assumed to have external fins. The flow is vertical upwards. Note that straightforward computational fluid dynamics (CFD) analysis of conjugate heat transfer in a system of tubes, leads to 3D modeling of fluid and solid domains. Because correlation is used and dimensionality reduced, the model is numerically more stable and computationally more time-efficient compared to the CFD approach. The benefit of the proposed approach is that it can be applied to large systems of tubes as encountered in many practical applications. The modeled equations are discretized in space using the finite volume method, with central differencing for the heat conduction equation in the solid domain, and upwind differencing of the convective term of the enthalpy transport equation in the flow domain. An explicit time discretization with forward differencing was applied to the enthalpy transport equation in the fluid domain. The conduction equation in the solid domain was time discretized using the Crank-Nicholson scheme. The model is applied in different boundary conditions and the predicted boiling patterns and temperature fields are discussed.

  10. Melt-rock reaction in the asthenospheric mantle: Perspectives from high-order accurate numerical simulations in 2D and 3D

    NASA Astrophysics Data System (ADS)

    Tirupathi, S.; Schiemenz, A. R.; Liang, Y.; Parmentier, E.; Hesthaven, J.

    2013-12-01

    The style and mode of melt migration in the mantle are important to the interpretation of basalts erupted on the surface. Both grain-scale diffuse porous flow and channelized melt migration have been proposed. To better understand the mechanisms and consequences of melt migration in a heterogeneous mantle, we have undertaken a numerical study of reactive dissolution in an upwelling and viscously deformable mantle where solubility of pyroxene increases upwards. Our setup is similar to that described in [1], except we use a larger domain size in 2D and 3D and a new numerical method. To enable efficient simulations in 3D through parallel computing, we developed a high-order accurate numerical method for the magma dynamics problem using discontinuous Galerkin methods and constructed the problem using the numerical library deal.II [2]. Linear stability analyses of the reactive dissolution problem reveal three dynamically distinct regimes [3] and the simulations reported in this study were run in the stable regime and the unstable wave regime where small perturbations in porosity grows periodically. The wave regime is more relevant to melt migration beneath the mid-ocean ridges but computationally more challenging. Extending the 2D simulations in the stable regime in [1] to 3D using various combinations of sustained perturbations in porosity at the base of the upwelling column (which may result from a viened mantle), we show the geometry and distribution of dunite channel and high-porosity melt channels are highly correlated with inflow perturbation through superposition. Strong nonlinear interactions among compaction, dissolution, and upwelling give rise to porosity waves and high-porosity melt channels in the wave regime. These compaction-dissolution waves have well organized but time-dependent structures in the lower part of the simulation domain. High-porosity melt channels nucleate along nodal lines of the porosity waves, growing downwards. The wavelength scales

  11. Advanced Tsunami Numerical Simulations and Energy Considerations by use of 3D-2D Coupled Models: The October 11, 1918, Mona Passage Tsunami

    NASA Astrophysics Data System (ADS)

    López-Venegas, Alberto M.; Horrillo, Juan; Pampell-Manis, Alyssa; Huérfano, Victor; Mercado, Aurelio

    2015-06-01

    The most recent tsunami observed along the coast of the island of Puerto Rico occurred on October 11, 1918, after a magnitude 7.2 earthquake in the Mona Passage. The earthquake was responsible for initiating a tsunami that mostly affected the northwestern coast of the island. Runup values from a post-tsunami survey indicated the waves reached up to 6 m. A controversy regarding the source of the tsunami has resulted in several numerical simulations involving either fault rupture or a submarine landslide as the most probable cause of the tsunami. Here we follow up on previous simulations of the tsunami from a submarine landslide source off the western coast of Puerto Rico as initiated by the earthquake. Improvements on our previous study include: (1) higher-resolution bathymetry; (2) a 3D-2D coupled numerical model specifically developed for the tsunami; (3) use of the non-hydrostatic numerical model NEOWAVE (non-hydrostatic evolution of ocean WAVE) featuring two-way nesting capabilities; and (4) comprehensive energy analysis to determine the time of full tsunami wave development. The three-dimensional Navier-Stokes model tsunami solution using the Navier-Stokes algorithm with multiple interfaces for two fluids (water and landslide) was used to determine the initial wave characteristic generated by the submarine landslide. Use of NEOWAVE enabled us to solve for coastal inundation, wave propagation, and detailed runup. Our results were in agreement with previous work in which a submarine landslide is favored as the most probable source of the tsunami, and improvement in the resolution of the bathymetry yielded inundation of the coastal areas that compare well with values from a post-tsunami survey. Our unique energy analysis indicates that most of the wave energy is isolated in the wave generation region, particularly at depths near the landslide, and once the initial wave propagates from the generation region its energy begins to stabilize.

  12. Kinetic study of antibiotic ciprofloxacin ozonation by MWCNT/MnO2 using Monte Carlo simulation.

    PubMed

    Jalali, Hamed Moradmand

    2016-02-01

    Kinetic Monte Carlo simulation was used to investigate kinetics of antibiotic ciprofloxacin degradation by direct and heterogeneous catalytic (MnO2 and carbon nano-tube loaded with MnO2) ozonation. The reaction kinetic mechanisms of each system have been obtained. The rate constant values for the each step of the reaction mechanisms were attained as adjustable parameters by kinetic Monte Carlo simulation. The carbon nano-tube loaded with MnO2 plays important role as catalyst in the ciprofloxacin ozonation by increasing reactivity of ozone and ciprofloxacin drug on the surface of carbon nano-tube. Optimized amount of ozone and catalysts were obtained via studying the effect of inlet ozone concentration and initial amount of catalyst on the rate of ciprofloxacin degradation using Monte Carlo simulation. The simulation results of this study have reasonably agreement with the present experimental data for the ozonation of ciprofloxacin drug.

  13. Finite-size particle simulations in the drift-kinetic approximation

    NASA Astrophysics Data System (ADS)

    Evstatiev, Evstati; Spencer, Andy; Kim, Jin-Soo; Shadwick, Bradley

    2013-10-01

    We extend previous variational formulations of finite-size particle plasma simulation methods to the drift-kinetic approximation. Such approximation is applicable to strongly magnetized plasmas, e.g., in tokamacs and magnetic mirrors. In our numerical examples we apply the drift-kinetic approximation to the electron population of the plasma in an electron cyclotron heating ion source (ECRIS) device. The electrons in an ECRIS device are strongly non-Maxwellian (due to the radio-frequency heating) and require kinetic treatment. The drift-kinetic approximation has allowed us to reduce the computational load associated with resolving the electron motion by about two orders of magnitude and to extend the simulation time to hundreds of microseconds. Details of the algorithms and some numerical results will be presented. Simulations are done with FAR-TECH's SIMulation of PLasmas code, SIMPL. Work supported by the DOE-SBIR office of Nuclear Physics.

  14. 2D Simulations of Earthquake Cycles at a Subduction Zone Based on a Rate and State Friction Law -Effects of Pore Fluid Pressure Changes-

    NASA Astrophysics Data System (ADS)

    Mitsui, Y.; Hirahara, K.

    2006-12-01

    There have been a lot of studies that simulate large earthquakes occurring quasi-periodically at a subduction zone, based on the laboratory-derived rate-and-state friction law [eg. Kato and Hirasawa (1997), Hirose and Hirahara (2002)]. All of them assume that pore fluid pressure in the fault zone is constant. However, in the fault zone, pore fluid pressure changes suddenly, due to coseismic pore dilatation [Marone (1990)] and thermal pressurization [Mase and Smith (1987)]. If pore fluid pressure drops and effective normal stress rises, fault slip is decelerated. Inversely, if pore fluid pressure rises and effective normal stress drops, fault slip is accelerated. The effect of pore fluid may cause slow slip events and low-frequency tremor [Kodaira et al. (2004), Shelly et al. (2006)]. For a simple spring model, how pore dilatation affects slip instability was investigated [Segall and Rice (1995), Sleep (1995)]. When the rate of the slip becomes high, pore dilatation occurs and pore pressure drops, and the rate of the slip is restrained. Then the inflow of pore fluid recovers the pore pressure. We execute 2D earthquake cycle simulations at a subduction zone, taking into account such changes of pore fluid pressure following Segall and Rice (1995), in addition to the numerical scheme in Kato and Hirasawa (1997). We do not adopt hydrostatic pore pressure but excess pore pressure for initial condition, because upflow of dehydrated water seems to exist at a subduction zone. In our model, pore fluid is confined to the fault damage zone and flows along the plate interface. The smaller the flow rate is, the later pore pressure recovers. Since effective normal stress keeps larger, the fault slip is decelerated and stress drop becomes smaller. Therefore the smaller flow rate along the fault zone leads to the shorter earthquake recurrence time. Thus, not only the frictional parameters and the subduction rate but also the fault zone permeability affects the recurrence time of

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

    SciTech Connect

    Hur, Min Sup; Suk, Hyyong

    2007-10-01

    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.

  16. Kinetic simulation of direct-drive capsule implosions and its comparison with experiments and radiation hydrodynamic simulation

    NASA Astrophysics Data System (ADS)

    Kwan, Thomas; Le, Ari; Schmitt, Mark; Herrmann, Hans; Batha, Steve

    2015-11-01

    We have carried out simulations of direct-drive capsule implosion experiments conducted on Omega laser facility at the Laboratory of Laser energetics of the University of Rochester. The capsules had a glass shell (SiO2) with D, T, He-3 fills at various proportions. One-dimensional radiation hydrodynamic calculations and kinetic particle/hybrid simulations with LSP were carried out for the post-shot analysis to compare neutron yield, yield ratio, and shell convergence in assessing the effects of plasma kinetic effects. The LSP simulations were initiated with the output from the rad-hydro simulations at the end of the laser-drive. The electrons are treated as a fluid while all the ion species by the kinetic PIC technique. Our LSP simulations clearly showed species separation between the deuterons, tritons and He-3 during the implosion but significantly less after the compression. The neutron yield, gamma bang-time and -width from the LSP simulations compared favorably with experiments. Detail comparison among the kinetic simulations, rad-hydro simulations, and experimental results will be presented. Work performed under the auspices of the US Department of Energy by Los Alamos National Laboratory under Contract No. W-7405-ENG-36.

  17. Precipitation Processes Developed During ARM (1997), TOGA COARE (1992), GATE (1974), SCSMEX (1998), and KWAJEX (1999): Consistent 2D, Semi-3D and 3D Cloud Resolving Model Simulations

    NASA Technical Reports Server (NTRS)

    Tao, W-K.

    2003-01-01

    Real clouds and cloud systems are inherently three-dimensional (3D). Because of the limitations in computer resources, however, most cloud-resolving models (CRMs) today are still two-dimensional (2D). A few 3D CRMs have been used to study the response of clouds to large-scale forcing. In these 3D simulations, the model domain was small, and the integration time was 6 hours. Only recently have 3D experiments been performed for multi-day periods for tropical cloud systems with large horizontal domains at the National Center for Atmospheric Research (NACAR) and at NASA Goddard Space Flight Center . At Goddard, a 3D Goddard Cumulus Ensemble (GCE) model was used to simulate periods during TOGA COARE, SCSMEX and KWAJEX using 512 by 512 km domain (with 2 km resolution). The results indicate that surface precipitation and latent heating profiles are very similar between the 2D and 3D GCE model simulations. The reason for the strong similarity between the 2D and 3D CRM simulations is that the same observed large-scale advective tendencies of potential temperature, water vapor mixing ratio, and horizontal momentum were used as the main focusing in both the 2D and 3D models. Interestingly, the 2D and 3D versions of the CRM used at CSU showed significant differences in the rainfall and cloud statistics for three ARM cases. The major objectives of this paper are: (1) to assess the performance of the super-parameterization technique, (2) calculate and examine the surface energy (especially radiation) and water budgets, and (3) identify the differences and similarities in the organization and entrainment rates of convection between simulated 2D and 3D cloud systems.

  18. Efficacy of very fast simulated annealing global optimization method for interpretation of self-potential anomaly by different forward formulation over 2D inclined sheet type structure

    NASA Astrophysics Data System (ADS)

    Biswas, A.; Sharma, S. P.

    2012-12-01

    best result without any ambiguity and smaller uncertainty. Keywords: SP anomaly, inclined sheet, 2D structure, forward problems, VFSA Optimization,

  19. Automated 3D-2D registration of X-ray microcomputed tomography with histological sections for dental implants in bone using chamfer matching and simulated annealing.

    PubMed

    Becker, Kathrin; Stauber, Martin; Schwarz, Frank; Beißbarth, Tim

    2015-09-01

    We propose a novel 3D-2D registration approach for micro-computed tomography (μCT) and histology (HI), constructed for dental implant biopsies, that finds the position and normal vector of the oblique slice from μCT that corresponds to HI. During image pre-processing, the implants and the bone tissue are segmented using a combination of thresholding, morphological filters and component labeling. After this, chamfer matching is employed to register the implant edges and fine registration of the bone tissues is achieved using simulated annealing. The method was tested on n=10 biopsies, obtained at 20 weeks after non-submerged healing in the canine mandible. The specimens were scanned with μCT 100 and processed for hard tissue sectioning. After registration, we assessed the agreement of bone to implant contact (BIC) using automated and manual measurements. Statistical analysis was conducted to test the agreement of the BIC measurements in the registered samples. Registration was successful for all specimens and agreement of the respective binary images was high (median: 0.90, 1.-3. Qu.: 0.89-0.91). Direct comparison of BIC yielded that automated (median 0.82, 1.-3. Qu.: 0.75-0.85) and manual (median 0.61, 1.-3. Qu.: 0.52-0.67) measures from μCT were significant positively correlated with HI (median 0.65, 1.-3. Qu.: 0.59-0.72) between μCT and HI groups (manual: R(2)=0.87, automated: R(2)=0.75, p<0.001). The results show that this method yields promising results and that μCT may become a valid alternative to assess osseointegration in three dimensions.

  20. Grid-Free 2D Plasma Simulations of the Complex Interaction Between the Solar Wind and Small, Near-Earth Asteroids

    NASA Technical Reports Server (NTRS)

    Zimmerman, M. I.; Farrell, W. M.; Poppe, A. R.

    2014-01-01

    We present results from a new grid-free 2D plasma simulation code applied to a small, unmagnetized body immersed in the streaming solar wind plasma. The body was purposely modeled as an irregular shape in order to examine photoemission and solar wind plasma flow in high detail on the dayside, night-side, terminator and surface-depressed 'pocket' regions. Our objective is to examine the overall morphology of the various plasma interaction regions that form around a small body like a small near-Earth asteroid (NEA). We find that the object obstructs the solar wind flow and creates a trailing wake region downstream, which involves the interplay between surface charging and ambipolar plasma expansion. Photoemission is modeled as a steady outflow of electrons from illuminated portions of the surface, and under direct illumination the surface forms a non-monotonic or ''double-sheath'' electric potential upstream of the body, which is important for understanding trajectories and equilibria of lofted dust grains in the presence of a complex asteroid geometry. The largest electric fields are found at the terminators, where ambipolar plasma expansion in the body-sized night-side wake merges seamlessly with the thin photoelectric sheath on the dayside. The pocket regions are found to be especially complex, with nearby sunlit regions of positive potential electrically connected to unlit negative potentials and forming adjacent natural electric dipoles. For objects near the surface, we find electrical dissipation times (through collection of local environmental solar wind currents) that vary over at least 5 orders of magnitude: from 39 Micro(s) inside the near-surface photoelectron cloud under direct sunlight to less than 1 s inside the particle-depleted night-side wake and shadowed pocket regions

  1. The Fluid-Kinetic Particle-in-Cell method for plasma simulations

    NASA Astrophysics Data System (ADS)

    Markidis, Stefano; Henri, Pierre; Lapenta, Giovanni; Rönnmark, Kjell; Hamrin, Maria; Meliani, Zakaria; Laure, Erwin

    2014-08-01

    A method that solves concurrently the multi-fluid and Maxwell's equations has been developed for plasma simulations. By calculating the stress tensor in the multi-fluid momentum equation by means of computational particles moving in a self-consistent electromagnetic field, the kinetic effects are retained while solving the multi-fluid equations. The Maxwell's and multi-fluid equations are discretized implicitly in time enabling kinetic simulations over time scales typical of the fluid simulations. The Fluid-Kinetic Particle-in-Cell method has been implemented in a three-dimensional electromagnetic code, and tested against the two-stream instability, the Weibel instability, the ion cyclotron resonance and magnetic reconnection problems. The method is a promising approach for coupling fluid and kinetic methods in a unified framework.

  2. Precipitation Processes developed during ARM (1997), TOGA COARE (1992), GATE (1974), SCSMEX (1998), and KWAJEX (1999), Consistent 2D, semi-3D and 3D Cloud Resolving Model Simulations

    NASA Technical Reports Server (NTRS)

    Tao, Wei-Kuo; Hou, A.; Atlas, R.; Starr, D.; Sud, Y.

    2003-01-01

    Real clouds and cloud systems are inherently three-dimensional (3D). Because of the limitations in computer resources, however, most cloud-resolving models (CRMs) today are still two-dimensional (2D). A few 3D CRMs have been used to study the response of clouds to large-scale forcing. In these 3D simulations, the model domain was small, and the integration time was 6 hours. The major objectives of this paper are: (1) to assess the performance of the super-parameterization technique (i.e. is 2D or semi-3D CRM appropriate for the super-parameterization?); (2) calculate and examine the surface energy (especially radiation) and water budgets; (3) identify the differences and similarities in the organization and entrainment rates of convection between simulated 2D and 3D cloud systems.

  3. Energy dynamics and current sheet structure in fluid and kinetic simulations of decaying magnetohydrodynamic turbulence

    SciTech Connect

    Makwana, K. D. Cattaneo, F.; Zhdankin, V.; Li, H.; Daughton, W.

    2015-04-15

    Simulations of decaying magnetohydrodynamic (MHD) turbulence are performed with a fluid and a kinetic code. The initial condition is an ensemble of long-wavelength, counter-propagating, shear-Alfvén waves, which interact and rapidly generate strong MHD turbulence. The total energy is conserved and the rate of turbulent energy decay is very similar in both codes, although the fluid code has numerical dissipation, whereas the kinetic code has kinetic dissipation. The inertial range power spectrum index is similar in both the codes. The fluid code shows a perpendicular wavenumber spectral slope of k{sub ⊥}{sup −1.3}. The kinetic code shows a spectral slope of k{sub ⊥}{sup −1.5} for smaller simulation domain, and k{sub ⊥}{sup −1.3} for larger domain. We estimate that collisionless damping mechanisms in the kinetic code can account for the dissipation of the observed nonlinear energy cascade. Current sheets are geometrically characterized. Their lengths and widths are in good agreement between the two codes. The length scales linearly with the driving scale of the turbulence. In the fluid code, their thickness is determined by the grid resolution as there is no explicit diffusivity. In the kinetic code, their thickness is very close to the skin-depth, irrespective of the grid resolution. This work shows that kinetic codes can reproduce the MHD inertial range dynamics at large scales, while at the same time capturing important kinetic physics at small scales.

  4. Kinetic Simulations of the Electrically Charged Current Sheet of a Pulsar

    NASA Astrophysics Data System (ADS)

    Black, Carrie; DeVore, C. Richard; Antiochos, Spiro K.; Harding, Alice Kust; Kazanas, Demosthenes; Kalapotharakos, Constantinos; Timokhin, Andrey

    2014-06-01

    The pulsar magnetosphere is believed to comprise a volume of low-lying, closed field about the magnetic equator, bounded by polar open-field regions in which the pulsar wind flows into space. In the standard global-scale models, a magnetic discontinuity (electric current sheet) of nonneutral plasma separates these opposite-polarity open fields. We use the particle-in-cell Plasma Simulation Code, PSC, to examine the dynamics of a self-consistent model for the internal structure of this sheet, in which the charge-neutral Vlasov/Maxwell equilibria of Harris (1962) and Hoh (1966) are generalized to allow a net electric charge. PSC accommodates both Maxwell (nonrelativistic) and Jüttner/Synge (relativistic) distribution functions for the electrons and positrons. Numerical equilibrium solutions to the 1D Maxwell equations are initialized on the 2D PSC grid, supplemented by periodic boundary conditions in the direction parallel to the sheet and insulating-wall boundary conditions remote from the sheet in the perpendicular direction. As is typical in kinetic studies of pair plasmas, the particle thermal energy and the relative drift velocity driving the current are assumed to be of order the rest energy and the speed of light, respectively. In this limit, the Debye length, skin depth, and Harris/Hoh current-sheet width are all comparable to each other, rather than widely separated and arranged in order of increasing size as generally occurs in nonrelativistic plasmas. The qualitatively new feature of our pulsar simulations is the equilibrium electric field, whose strength can be comparable to that of the magnetic field in the relativistic limit. We expect its presence to have profound consequences for the linear stability and nonlinear evolution of charged pulsar current sheets, substantially modifying the tearing and reconnection of the magnetic field. Exploratory PSC simulations of magnetic reconnection in representative electrified Harris/Hoh equilibria will be

  5. IMPLEMENTATION OF FIRST-PASSAGE TIME APPROACH FOR OBJECT KINETIC MONTE CARLO SIMULATIONS OF IRRADIATION

    SciTech Connect

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

    2014-06-30

    The objective of the work is to implement a first-passage time (FPT) approach to deal with very fast 1D diffusing SIA clusters in KSOME (kinetic simulations of microstructural evolution) [1] to achieve longer time-scales during irradiation damage simulations. The goal is to develop FPT-KSOME, which has the same flexibility as KSOME.

  6. 2-D numerical simulations of groundwater flow, heat transfer and 4He transport — implications for the He terrestrial budget and the mantle helium heat imbalance

    NASA Astrophysics Data System (ADS)

    Castro, Maria Clara; Patriarche, Delphine; Goblet, Patrick

    2005-09-01

    Because helium and heat production results from a common source, a continental 4He crustal flux of 4.65 * 10 - 14 mol m - 2 s - 1 has been estimated based on heat flow considerations. In addition, because the observed mantle He / heat flux ratio at the proximity of mid-ocean ridges (6.6 * 10 - 14 mol J - 1 ) is significantly lower than the radiogenic production ratio (1.5 * 10 - 12 mol J - 1 ), the presence of a terrestrial helium-heat imbalance was suggested. The latter could be explained by the presence of a layered mantle in which removal of He is impeded from the lower mantle [R.K. O'Nions, E.R. Oxburgh, Heat and helium in the Earth, Nature 306 (1983) 429-431; E.R. Oxburgh, R.K. O'Nions, Helium loss, tectonics, and the terrestrial heat budget, Science 237 (1987) 1583-1588]. van Keken et al. [P.E. van Keken, C.J. Ballentine, D. Porcelli, A dynamical investigation of the heat and helium imbalance, Earth Planet, Sci. Lett. 188 (2001) 421-434] have recently claimed that the helium-heat imbalance remains a robust observation. Such conclusions, however, were reached under the assumption that a steady-state regime was in place for both tracers and that their transport properties are similar at least in the upper portion of the crust. Here, through 2-D simulations of groundwater flow, heat transfer and 4He transport carried out simultaneously in the Carrizo aquifer and surrounding formations in southwest Texas, we assess the legitimacy of earlier assumptions. Specifically, we show that the driving transport mechanisms for He and heat are of a fundamentally different nature for a high range of permeabilities ( k ≤ 10 - 16 m 2) found in metamorphic and volcanic rocks at all depths in the crust. The assumption that transport properties for these two tracers are similar in the crust is thus unsound. We also show that total 4He / heat flux ratios lower than radiogenic production ratios do not reflect a He deficit in the crust or mantle original reservoir. Instead, they

  7. Particle kinetic simulation of high altitude hypervelocity flight

    NASA Technical Reports Server (NTRS)

    Boyd, Iain; Haas, Brian L.

    1994-01-01

    Rarefied flows about hypersonic vehicles entering the upper atmosphere or through nozzles expanding into a near vacuum may only be simulated accurately with a direct simulation Monte Carlo (DSMC) method. Under this grant, researchers enhanced the models employed in the DSMC method and performed simulations in support of existing NASA projects or missions. DSMC models were developed and validated for simulating rotational, vibrational, and chemical relaxation in high-temperature flows, including effects of quantized anharmonic oscillators and temperature-dependent relaxation rates. State-of-the-art advancements were made in simulating coupled vibration-dissociation recombination for post-shock flows. Models were also developed to compute vehicle surface temperatures directly in the code rather than requiring isothermal estimates. These codes were instrumental in simulating aerobraking of NASA's Magellan spacecraft during orbital maneuvers to assess heat transfer and aerodynamic properties of the delicate satellite. NASA also depended upon simulations of entry of the Galileo probe into the atmosphere of Jupiter to provide drag and flow field information essential for accurate interpretation of an onboard experiment. Finally, the codes have been used extensively to simulate expanding nozzle flows in low-power thrusters in support of propulsion activities at NASA-Lewis. Detailed comparisons between continuum calculations and DSMC results helped to quantify the limitations of continuum CFD codes in rarefied applications.

  8. Particle kinetic simulation of high altitude hypervelocity flight

    NASA Technical Reports Server (NTRS)

    Boyd, Iain; Haas, Brian L.

    1994-01-01

    Rarefied flows about hypersonic vehicles entering the upper atmosphere or through nozzles expanding into a near vacuum may only be simulated accurately with a direct simulation Monte Carlo (DSMC) method. Under this grant, researchers enhanced the models employed in the DSMC method and performed simulations in support of existing NASA projects or missions. DSMC models were developed and validated for simulating rotational, vibrational, and chemical relaxation in high-temperature flows, including effects of quantized anharmonic oscillators and temperature-dependent relaxation rates. State-of-the-art advancements were made in simulating coupled vibration - dissociation - recombination for post-shock flows. Models were also developed to compute vehicle surface temperatures directly in the code rather than requiring isothermal estimates. These codes were instrumental in simulating aerobraking of NASA's Magellan spacecraft during orbital maneuvers to assess heat transfer and aerodynamic properties of the delicate satellite. NASA also depended upon simulations of entry of the Galileo probe into the atmosphere of Jupiter to provide drag and flow field information essential for accurate interpretation of an onboard experiment. Finally, the codes have been used extensively to simulate expanding nozzle flows in low-power thrusters in support of propulsion activities at NASA-Lewis. Detailed comparisons between continuum calculations and DSMC results helped to quantify the limitations of continuum CFD codes in rarefied applications.

  9. Full-particle 2-D Simulations of the Ion Foreshock associated to a Supercritical Quasi-perpendicular Curved Collisionless Shock : Origin of Backstreaming Energetic Particles

    NASA Astrophysics Data System (ADS)

    Savoini, P.; Lembege, B.

    2014-12-01

    The ion foreshock located upstream of the Earth's bow shock is populated with ions reflected back by the shock front. In-situ spacecraft measurements have clearly established the existence of two distinct populations in the upstream of the quasi-perpendicular shock region (i.e. for 45o ≤ ΘBn≤ 90o, where ΘBn is the angle between the shock normal and the upstream magnetostatic field): (i) field-aligned ion beams (or 'FAB') characterized by a gyrotropic distribution, and (ii) gyro-phase bunched ions (or 'GPB') characterized by a NON gyrotropic distribution, which exhibits a non-vanishing perpendicular bulk velocity. The use of 2D PIC simulations where full curvature effects, time of flight effects and both electrons and ions dynamics are fully described, has evidenced that the shock front itself can be the possible source of these two characteristic populations. A recent analysis has evidenced that both populations can be discriminated in terms of interaction time (Δtinter) with the shock front. 'GPB' and 'FAB' populations are characterized by a short (Δtinter ~ 1 τci) and much larger (Δtinter ≥ 2 τci) interaction time respectively, where τci is the ion upstream gyroperiod. In addition, present statistical results evidence that: (i) backstreaming ions are splitted into 'FAB' and 'GPB' populations depending on their injection angle when hitting the shock front (defined between the local normal to the shock front and the gyration velocity vector). (ii) As a consequence, ion trajectories strongly differ between the 'FAB' and 'GPB' populations at the shock front. In particular, 'FAB' ions suffer multi-bounces along the curved front whereas 'GPB' ions make only one bounce. Such differences may explain why the 'FAB' population loses their gyro-phase coherency and become gyrotropic which is not the case for the 'GPB'. Then, the differences observed between 'FAB' and 'GPB' populations do not involve some distinct reflection processes as often claimed in the

  10. Aniso2D

    2005-07-01

    Aniso2d is a two-dimensional seismic forward modeling code. The earth is parameterized by an X-Z plane in which the seismic properties Can have monoclinic with x-z plane symmetry. The program uses a user define time-domain wavelet to produce synthetic seismograms anrwhere within the two-dimensional media.

  11. Towards 2D nanocomposites

    NASA Astrophysics Data System (ADS)

    Jang, Hyun-Sook; Yu, Changqian; Hayes, Robert; Granick, Steve

    2015-03-01

    Polymer vesicles (``polymersomes'') are an intriguing class of soft materials, commonly used to encapsulate small molecules or particles. Here we reveal they can also effectively incorporate nanoparticles inside their polymer membrane, leading to novel ``2D nanocomposites.'' The embedded nanoparticles alter the capacity of the polymersomes to bend and to stretch upon external stimuli.

  12. Modeling and simulation of cement hydration kinetics and microstructure development

    SciTech Connect

    Thomas, Jeffrey J.; Biernacki, Joseph J.; Bullard, Jeffrey W.; Bishnoi, Shashank; Dolado, Jorge S.; Scherer, George W.; Luttge, Andreas

    2011-12-15

    Efforts to model and simulate the highly complex cement hydration process over the past 40 years are reviewed, covering different modeling approaches such as single particle models, mathematical nucleation and growth models, and vector and lattice-based approaches to simulating microstructure development. Particular attention is given to promising developments that have taken place in the past few years. Recent applications of molecular-scale simulation methods to understanding the structure and formation of calcium-silicate-hydrate phases, and to understanding the process of dissolution of cement minerals in water are also discussed, as these topics are highly relevant to the future development of more complete and fundamental hydration models.

  13. A CAI System for Simulation of Enzymes Kinetics.

    ERIC Educational Resources Information Center

    Amorim, G. G.; Leao, F. S.; Martins, M. R.; Santos, J. D.; Novaes, M. A.; Filho, J. L. Lima

    1999-01-01

    Describes a computer software program that simulates each step of the glycolytic enzyme pathway. Serves as a means of providing interactive learning for undergraduate biochemistry students with the aim of better preparing them for laboratory work. (Author/CCM)

  14. 5D Tempest simulations of kinetic edge turbulence

    NASA Astrophysics Data System (ADS)

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

    2006-10-01

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

  15. Alfvénic Turbulence and Kinetic Instabilities in the Expanding Solar Wind: Two-Dimensional Hybrid Simulations

    NASA Astrophysics Data System (ADS)

    Matteini, L.; Hellinger, P.; Landi, S.; Franci, L.; Verdini, A.; Travnicek, P. M.

    2014-12-01

    Couplings between large and small scales in solar wind turbulence are further complicated by the expansion, which acts at all scales and directly influences the particle thermodynamics. We present 2-D hybrid simulations of kinetic turbulence, including the effects of radial expansion by means of the hybrid expanding model (HEB). We investigate properties of the cascade first in standard hybrid simulations and then we analyze the effects of a slow expansion on the turbulent spectrum (spectral break, residual energy, cross-helicity). Incoherent spectra of balanced and inbalanced counter-propagating Alfvén waves are taken as initial conditions and the dependence on the plasma beta and the amplitude of fluctuations is investigated. We focus on the properties of the ion parallel and perpendicular heating driven by the turbulence, and on how this is modulated by the expansion. Turbulence shapes the properties of the plasma, generating local temperature anisotropy in the distribution functions, however the associated perpendicular heating and parallel cooling are not strong enough to counteract the expansion-driven anisotropic cooling. As a consequence, the plasma is driven towards the fire hose instability threshold with increasing heliocentric distance, in agreement with solar wind observations. Once the plasma enters into the fire hose unstable region, electromagnetic fluctuations driven by the ion temperature anisotropy are generated on top of the background turbulence. Despite the configuration of our simulations - out-of-plane mean magnetic field - which allows for the growth of only a subset of fire hose fluctuations, these waves are able to locally scatter the protons and partially reduce their unstable temperature anisotropy. Our findings show that kinetic instabilities driven by anisotropic distributions, like fire hose, can play a role also in turbulent and inhomogeneous plasmas, and suggest that these mechanisms are at work in the solar wind expansion.

  16. Kinetic simulation of edge instability in fusion plasmas

    NASA Astrophysics Data System (ADS)

    Fulton, Daniel Patrick

    In this work, gyrokinetic simulations in edge plasmas of both tokamaks and field reversed. configurations (FRC) have been carried out using the Gyrokinetic Toroidal Code (GTC) and A New Code (ANC) has been formulated for cross-separatrix FRC simulation. In the tokamak edge, turbulent transport in the pedestal of an H-mode DIII-D plasma is. studied via simulations of electrostatic driftwaves. Annulus geometry is used and simulations focus on two radial locations corresponding to the pedestal top with mild pressure gradient and steep pressure gradient. A reactive trapped electron instability with typical ballooning mode structure is excited in the pedestal top. At the steep gradient, the electrostatic instability exhibits unusual mode structure, peaking at poloidal angles theta=+- pi/2. Simulations find this unusual mode structure is due to steep pressure gradients in the pedestal but not due to the particular DIII-D magnetic geometry. Realistic DIII-D geometry has a stabilizing effect compared to a simple circular tokamak geometry. Driftwave instability in FRC is studied for the first time using gyrokinetic simulation. GTC. is upgraded to treat realistic equilibrium calculated by an MHD equilibrium code. Electrostatic local simulations in outer closed flux surfaces find ion-scale modes are stable due to the large ion gyroradius and that electron drift-interchange modes are excited by electron temperature gradient and bad magnetic curvature. In the scrape-off layer (SOL) ion-scale modes are excited by density gradient and bad curvature. Collisions have weak effects on instabilities both in the core and SOL. Simulation results are consistent with density fluctuation measurements in the C-2 experiment using Doppler backscattering (DBS). The critical density gradients measured by the DBS qualitatively agree with the linear instability threshold calculated by GTC simulations. One outstanding critical issue in the FRC is the interplay between turbulence in the FRC. core

  17. Adiabatic molecular-dynamics-simulation-method studies of kinetic friction

    NASA Astrophysics Data System (ADS)

    Zhang, J.; Sokoloff, J. B.

    2005-06-01

    An adiabatic molecular-dynamics method is developed and used to study the Muser-Robbins model for dry friction (i.e., nonzero kinetic friction in the slow sliding speed limit). In this model, dry friction between two crystalline surfaces rotated with respect to each other is due to mobile molecules (i.e., dirt particles) adsorbed at the interface. Our adiabatic method allows us to quickly locate interface potential-well minima, which become unstable during sliding of the surfaces. Since dissipation due to friction in the slow sliding speed limit results from mobile molecules dropping out of such unstable wells, our method provides a way to calculate dry friction, which agrees extremely well with results found by conventional molecular dynamics for the same system, but our method is more than a factor of 10 faster.

  18. Advances in petascale kinetic plasma simulation with VPIC and Roadrunner

    SciTech Connect

    Bowers, Kevin J; Albright, Brian J; Yin, Lin; Daughton, William S; Roytershteyn, Vadim; Kwan, Thomas J T

    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.

  19. Mesh2d

    2011-12-31

    Mesh2d is a Fortran90 program designed to generate two-dimensional structured grids of the form [x(i),y(i,j)] where [x,y] are grid coordinates identified by indices (i,j). The x(i) coordinates alone can be used to specify a one-dimensional grid. Because the x-coordinates vary only with the i index, a two-dimensional grid is composed in part of straight vertical lines. However, the nominally horizontal y(i,j0) coordinates along index i are permitted to undulate or otherwise vary. Mesh2d also assignsmore » an integer material type to each grid cell, mtyp(i,j), in a user-specified manner. The complete grid is specified through three separate input files defining the x(i), y(i,j), and mtyp(i,j) variations.« less

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

    NASA Technical Reports Server (NTRS)

    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).

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

    NASA Astrophysics Data System (ADS)

    Dum, C. T.

    1990-06-01

    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).

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

    SciTech Connect

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

    2012-11-15

    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.

  3. Solar-wind turbulence at kinetic wavelengths: hybrid-Vlasov simulations

    NASA Astrophysics Data System (ADS)

    Valentini, F.; Califano, F.; Veltri, P.

    2010-12-01

    The cooling of the expanding solar wind is less efficient than expected. Scientists pointed out that the reason of this empirical evidence is related to the turbulent character of the solar wind plasma. The identification of the physical mechanism replacing "energy dissipation" in a collisionless magnetized plasma and establishing the link between macroscopic and microscopic scales would open a new scenario of broad importance in the field of turbulence and would have far-reaching implications in the problem of space plasma heating. Turbulent heating consists both in a progressive energy degradation and disorder increasing, going from large to small scales. The increase of disorder results into the production, through nonlinear interaction, of small-scale fluctuations involving not only the kinetic energy, as in the case of heat, but also the potential energy associated with electric and magnetic field fluctuations. To numerically analyze the kinetic effects on the evolution of the turbulent spectra in the solar wind, we make use of a recently developed numerical hybrid-Vlasov code [1], where the Vlasov equation is solved for the proton distribution function, while the electron response is taken into account through a generalized Ohm law that retains Hall effects and electron inertia terms. By performing multi-dimensional phase space simulations (1D or 2D in space and 3D in velocity) [2-5] on the last generation of supercomputers, we show that newly identified electrostatic (acoustic-like) modes, in longitudinal propagation with respect to the average magnetic field and driven by particle distribution functions far from local thermodynamic equilibrium, represent a privileged channel for turbulence to carry the energy towards small disordered scales. The system dynamics is analyzed for different electron to ion temperature ratios. Our numerical results provide a qualitative interpretation of a complex phenomenology ubiquitously recovered in many solar

  4. Thermodynamic-kinetic simulation of constrained dendrite growth in steels

    SciTech Connect

    Miettinen, J.

    2000-04-01

    A model of constrained dendritic growth for steels, based on thermodynamic and kinetic theory, is presented. The model links thermodynamic chemical potential-equality equations to an existing, approximate treatment of constrained dendritic growth in multicomponent steels, taking into account the deviation from the local thermodynamic equilibrium of the phase interface caused by interface friction, capillarity, and solute trapping. Due to the thermodynamic approach, with a thermodynamic model and recently assessed data, the present treatment yields a more accurate determination of phase stabilities than the earlier methods. Depending on the steel composition and the growth conditions (growth rate and temperature gradient), the model determines the dendrite tip undercooling, the primary solid phase (ferrite or austenite), the stability of that phase, certain dimensions of the microstructure, and the solute accumulation ahead of the dendrite tip. A special optional calculations is that of the equally probable formation of ferrite and austenite in stainless steels. Calculations for testing the model and for validation it with experimental data are presented.

  5. Saving a Drug Poisoning Victim: A Kinetics Simulation

    NASA Astrophysics Data System (ADS)

    Selco, Jodye I.; Beery, Janet

    2002-05-01

    In this project, students, posing as hospital emergency room physicians, must save the life of a child who has accidentally overdosed on the asthma medication, theophylline. The progress of the drug through the child's body can be modeled as a chemical kinetics problem involving first-order consecutive reactions. Students begin by setting up a system of linear first-order differential equations describing the medication's absorption into and elimination from the child's bloodstream using half-lives obtained from the Physician's Desk Reference. By using a computer to solve the differential equations numerically, students discover that the child will almost certainly die if they, as physicians, do not intervene. The students then determine by how much they need to increase the drug's elimination rate in order to save the child. This dictates the appropriate medical action. Students discover that they need to use the more drastic treatment of extracorporeal filtering of the blood through charcoal, rather than simply administering oral doses of charcoal. We've found that this project appeals to a broad range of students; many students are interested in careers in the health professions and all are intrigued by the child's grave situation.

  6. Kinetic modelling and simulation of laccase catalyzed degradation of reactive textile dyes.

    PubMed

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

    2008-07-01

    A kinetic model based on Michaelis-Menten equation was developed to simulate the dye decolourisation of Reactive Black 5 (RB5), Reactive Blue 114 (RB114), Reactive Yellow 15 (RY15), Reactive Red 239 (RR239) and Reactive Red 180 (RR180) dyes by commercial laccase. The unusual kinetic behavior of some of these reactions suggests that the kinetic model must consider the activation of the laccase-mediator system. Several reactions at different concentrations of each dye were performed in batch reactors and time courses were obtained. A LSODE code to solve the differential equation obtained from the batch reactor was combined with an optimization Fortran program to obtain the theoretical time courses. The time courses obtained from the developed program were compared with the experimentally obtained ones to estimate the kinetic constants that minimized the difference between them. The close correlation between the predicted and the experimental results seems to support the reliability of the established models.

  7. A new hybrid kinetic electron model for full-f gyrokinetic simulations

    NASA Astrophysics Data System (ADS)

    Idomura, Y.

    2016-05-01

    A new hybrid kinetic electron model is developed for electrostatic full-f gyrokinetic simulations of the ion temperature gradient driven trapped electron mode (ITG-TEM) turbulence at the ion scale. In the model, a full kinetic electron model is applied to the full-f gyrokinetic equation, the multi-species linear Fokker-Planck collision operator, and an axisymmetric part of the gyrokinetic Poisson equation, while in a non-axisymmetric part of the gyrokinetic Poisson equation, turbulent fluctuations are determined only by kinetic trapped electrons responses. By using this approach, the so-called ωH mode is avoided with keeping important physics such as the ITG-TEM, the neoclassical transport, the ambipolar condition, and particle trapping and detrapping processes. The model enables full-f gyrokinetic simulations of ITG-TEM turbulence with a reasonable computational cost. Comparisons between flux driven ITG turbulence simulations with kinetic and adiabatic electrons are presented. Although the similar ion temperature gradients with nonlinear upshift from linear critical gradients are sustained in quasi-steady states, parallel flows and radial electric fields are qualitatively different with kinetic electrons.

  8. Tempest simulations of kinetic GAM mode and neoclassical turbulence

    NASA Astrophysics Data System (ADS)

    Xu, X. Q.; Dimits, A. M.

    2007-11-01

    TEMPEST is a nonlinear five dimensional (3d2v) gyrokinetic continuum code for studies of H-mode edge plasma neoclassical transport and turbulence in real divertor geometry. The 4D TEMPEST code correctly produces frequency, collisionless damping of GAM and zonal flow with fully nonlinear Boltzmann electrons in homogeneous plasmas. For large q=4 to 9, the Tempest simulations show that a series of resonance at higher harmonics v||=φGqR0/n with n=4 become effective. The TEMPEST simulation also shows that GAM exists in edge plasma pedestal for steep density and temperature gradients, and an initial GAM relaxes to the standard neoclassical residual with neoclassical transport, rather than Rosenbluth-Hinton residual due to the presence of ion-ion collisions. The enhanced GAM damping explains experimental BES measurements on the edge q scaling of the GAM amplitude. Our 5D gyrokinetic code is built on 4D Tempest neoclassical code with extension to a fifth dimension in toroidal direction and with 3D domain decompositions. Progress on performing 5D neoclassical turbulence simulations will be reported.

  9. Generation of kinetic Alfven waves in the high-latitude near-Earth magnetotail: A global hybrid simulation

    NASA Astrophysics Data System (ADS)

    Guo, Zhifang; Hong, Minghua; Lin, Yu; Du, Aimin; Wang, Xueyi; Wu, Mingyu; Lu, Quanming

    2015-02-01

    In this paper, effects of a fast flow in the tail plasma sheet on the generation of kinetic Alfven waves (KAWs) in the high-latitude of the near-Earth magnetotail are investigated by performing a two-dimensional (2-D) global-scale hybrid simulation, where the plasma flow is initialized by the E ×B drift near the equatorial plane due to the existence of the dawn-dusk convection electric field. It is found that firstly, the plasma sheet becomes thinned and the dipolarization of magnetic field appears around (x ,z ) =(-10.5 RE,0.3 RE) , where RE is the radius of the Earth. Then, shear Alfven waves are excited in the plasma sheet, and the strong earthward flow is braked by the dipole-like magnetic field. These waves propagate along the magnetic field lines toward the polar regions later. Subsequently, KAWs with k⊥≫k∥ are generated in the high-latitude magnetotail due to the existence of the non-uniformity of the magnetic field and density in the polar regions. The ratio of the electric field to the magnetic field in these waves is found to obey the relation (δEz)/(δBy )˜ω/k∥ of KAWs. Our simulation provides a mechanism for the generation of the observed low-frequency shear Alfven waves in the plasma sheet and kinetic Alfven waves in the high-latitude near-Earth magnetotail, whose source is suggested to be the flow braking in the low-latitude plasma sheet.

  10. Generation of kinetic Alfven waves in the high-latitude near-Earth magnetotail: A global hybrid simulation

    SciTech Connect

    Guo, Zhifang; Hong, Minghua; Du, Aimin; Lin, Yu; Wang, Xueyi; Wu, Mingyu; Lu, Quanming

    2015-02-15

    In this paper, effects of a fast flow in the tail plasma sheet on the generation of kinetic Alfven waves (KAWs) in the high-latitude of the near-Earth magnetotail are investigated by performing a two-dimensional (2-D) global-scale hybrid simulation, where the plasma flow is initialized by the E×B drift near the equatorial plane due to the existence of the dawn-dusk convection electric field. It is found that firstly, the plasma sheet becomes thinned and the dipolarization of magnetic field appears around (x,z)=(−10.5R{sub E},0.3R{sub E}), where R{sub E} is the radius of the Earth. Then, shear Alfven waves are excited in the plasma sheet, and the strong earthward flow is braked by the dipole-like magnetic field. These waves propagate along the magnetic field lines toward the polar regions later. Subsequently, KAWs with k{sub ⊥}≫k{sub ∥} are generated in the high-latitude magnetotail due to the existence of the non-uniformity of the magnetic field and density in the polar regions. The ratio of the electric field to the magnetic field in these waves is found to obey the relation (δE{sub z})/(δB{sub y} )∼ω/k{sub ∥} of KAWs. Our simulation provides a mechanism for the generation of the observed low-frequency shear Alfven waves in the plasma sheet and kinetic Alfven waves in the high-latitude near-Earth magnetotail, whose source is suggested to be the flow braking in the low-latitude plasma sheet.

  11. Energy dynamics and current sheet structure in fluid and kinetic simulations of decaying magnetohydrodynamic turbulence

    DOE PAGES

    Makwana, K. D.; Zhdankin, V.; Li, H.; Daughton, W.; Cattaneo, F.

    2015-04-10

    We performed simulations of decaying magnetohydrodynamic (MHD) turbulence with a fluid and a kinetic code. The initial condition is an ensemble of long-wavelength, counter-propagating, shear-Alfvén waves, which interact and rapidly generate strong MHD turbulence. The total energy is conserved and the rate of turbulent energy decay is very similar in both codes, although the fluid code has numerical dissipation, whereas the kinetic code has kinetic dissipation. The inertial range power spectrum index is similar in both the codes. The fluid code shows a perpendicular wavenumber spectral slope of k-1.3⊥k⊥-1.3. The kinetic code shows a spectral slope of k-1.5⊥k⊥-1.5 for smallermore » simulation domain, and k-1.3⊥k⊥-1.3 for larger domain. We then estimate that collisionless damping mechanisms in the kinetic code can account for the dissipation of the observed nonlinear energy cascade. Current sheets are geometrically characterized. Their lengths and widths are in good agreement between the two codes. The length scales linearly with the driving scale of the turbulence. In the fluid code, their thickness is determined by the grid resolution as there is no explicit diffusivity. In the kinetic code, their thickness is very close to the skin-depth, irrespective of the grid resolution. Finally, this work shows that kinetic codes can reproduce the MHD inertial range dynamics at large scales, while at the same time capturing important kinetic physics at small scales.« less

  12. Energy dynamics and current sheet structure in fluid and kinetic simulations of decaying magnetohydrodynamic turbulence

    SciTech Connect

    Makwana, K. D.; Zhdankin, V.; Li, H.; Daughton, W.; Cattaneo, F.

    2015-04-10

    We performed simulations of decaying magnetohydrodynamic (MHD) turbulence with a fluid and a kinetic code. The initial condition is an ensemble of long-wavelength, counter-propagating, shear-Alfvén waves, which interact and rapidly generate strong MHD turbulence. The total energy is conserved and the rate of turbulent energy decay is very similar in both codes, although the fluid code has numerical dissipation, whereas the kinetic code has kinetic dissipation. The inertial range power spectrum index is similar in both the codes. The fluid code shows a perpendicular wavenumber spectral slope of k-1.3⊥k⊥-1.3. The kinetic code shows a spectral slope of k-1.5⊥k⊥-1.5 for smaller simulation domain, and k-1.3⊥k⊥-1.3 for larger domain. We then estimate that collisionless damping mechanisms in the kinetic code can account for the dissipation of the observed nonlinear energy cascade. Current sheets are geometrically characterized. Their lengths and widths are in good agreement between the two codes. The length scales linearly with the driving scale of the turbulence. In the fluid code, their thickness is determined by the grid resolution as there is no explicit diffusivity. In the kinetic code, their thickness is very close to the skin-depth, irrespective of the grid resolution. Finally, this work shows that kinetic codes can reproduce the MHD inertial range dynamics at large scales, while at the same time capturing important kinetic physics at small scales.

  13. Kinetic Monte Carlo simulations of scintillation processes in NaI(Tl)

    SciTech Connect

    Kerisit, Sebastien N.; Wang, Zhiguo; Williams, Richard; Grim, Joel; Gao, Fei

    2014-04-26

    Developing a comprehensive understanding of the processes that govern the scintillation behavior of inorganic scintillators provides a pathway to optimize current scintillators and allows for the science-driven search for new scintillator materials. Recent experimental data on the excitation density dependence of the light yield of inorganic scintillators presents an opportunity to incorporate parameterized interactions between excitations in scintillation models and thus enable more realistic simulations of the nonproportionality of inorganic scintillators. Therefore, a kinetic Monte Carlo (KMC) model of elementary scintillation processes in NaI(Tl) is developed in this work to simulate the kinetics of scintillation for a range of temperatures and Tl concentrations as well as the scintillation efficiency as a function of excitation density. The ability of the KMC model to reproduce available experimental data allows for elucidating the elementary processes that give rise to the kinetics and efficiency of scintillation observed experimentally for a range of conditions.

  14. Studying the unfolding kinetics of proteins under pressure using long molecular dynamic simulation runs.

    PubMed

    Chara, Osvaldo; Grigera, José Raúl; McCarthy, Andrés N

    2007-12-01

    The usefulness of computational methods such as molecular dynamics simulation has been extensively established for studying systems in equilibrium. Nevertheless, its application to complex non-equilibrium biological processes such as protein unfolding has been generally regarded as producing results which cannot be interpreted straightforwardly. In the present study, we present results for the kinetics of unfolding of apomyoglobin, based on the analysis of long simulation runs of this protein in solution at 3 kbar (1 atm = 1.01325, bar = 101,325 Pa). We hereby demonstrate that the analysis of the data collected within a simulated time span of 0.18 mus suffices for producing results, which coincide remarkably with the available unfolding kinetics experimental data. This not only validates molecular dynamics simulation as a valuable alternative for studying non-equilibrium processes, but also enables a detailed analysis of the actual structural mechanism which underlies the unfolding process of proteins under elusive denaturing conditions such as high pressure.

  15. Particle kinetic simulation of high altitude hypervelocity flight

    NASA Technical Reports Server (NTRS)

    Haas, Brian L.

    1993-01-01

    In this grant period, the focus has been on enhancement and application of the direct simulation Monte Carlo (DSMC) particle method for computing hypersonic flows of re-entry vehicles. Enhancement efforts dealt with modeling gas-gas interactions for thermal non-equilibrium relaxation processes and gas-surface interactions for prediction of vehicle surface temperatures. Both are important for application to problems of engineering interest. The code was employed in a parametric study to improve future applications, and in simulations of aeropass maneuvers in support of the Magellan mission. Detailed comparisons between continuum models for internal energy relaxation and DSMC models reveals that several discrepancies exist. These include definitions of relaxation parameters and the methodologies for implementing them in DSMC codes. These issues were clarified and all differences were rectified in a paper (Appendix A) submitted to Physics of Fluids A, featuring several key figures in the DSMC community as co-authors and B. Haas as first author. This material will be presented at the Fluid Dynamics meeting of the American Physical Society on November 21, 1993. The aerodynamics of space vehicles in highly rarefied flows are very sensitive to the vehicle surface temperatures. Rather than require prescribed temperature estimates for spacecraft as is typically done in DSMC methods, a new technique was developed which couples the dynamic surface heat transfer characteristics into the DSMC flow simulation code to compute surface temperatures directly. This model, when applied to thin planar bodies such as solar panels, was described in AIAA Paper No. 93-2765 (Appendix B) and was presented at the Thermophysics Conference in July 1993. The paper has been submitted to the Journal of Thermophysics and Heat Transfer. Application of the DSMC method to problems of practical interest requires a trade off between solution accuracy and computational expense and limitations. A

  16. Comparisons of dense-plasma-focus kinetic simulations with experimental measurements

    SciTech Connect

    Schmidt, A.; Link, A.; Welch, D.; Ellsworth, J.; Falabella, S.; Tang, V.

    2014-06-01

    Dense-plasma-focus (DPF) Z-pinch devices are sources of copious high-energy electrons and ions, x rays, and neutrons. The mechanisms through which these physically simple devices generate such high-energy beams in a relatively short distance are not fully understood and past optimization efforts of these devices have been largely empirical. Previously we reported on fully kinetic simulations of a DPF and compared them with hybrid and fluid simulations of the same device. Here we present detailed comparisons between fully kinetic simulations and experimental data on a 1.2 kJ DPF with two electrode geometries, including neutron yield and ion beam energy distributions. A more intensive third calculation is presented which examines the effects of a fully detailed pulsed power driver model. We also compare simulated electromagnetic fluctuations with direct measurement of radiofrequency electromagnetic fluctuations in a DPF plasma. These comparisons indicate that the fully kinetic model captures the essential physics of these plasmas with high fidelity, and provide further evidence that anomalous resistivity in the plasma arises due to a kinetic instability near the lower hybrid frequency.

  17. The Effect of a Computerized Simulation on Middle School Students' Understanding of the Kinetic Molecular Theory

    ERIC Educational Resources Information Center

    Stern, Luli; Barnea, Nitza; Shauli, Sofia

    2008-01-01

    The objective of this study was to evaluate the effect of a dynamic software simulation on the understanding of the kinetic molecular theory by 7th graders. Students in the control group (n = 62) studied a curricular unit that addressed the differences in arrangement and motion of molecules in the three phases of matter. The experimental group (n…

  18. Direct numerical simulations of turbulent non-premixed methane-air flames modeled with reduced kinetics

    NASA Technical Reports Server (NTRS)

    Card, J. M.; Chen, J. H.; Day, M.; Mahalingam, S.

    1994-01-01

    Turbulent non-premixed stoichiometric methane-air flames modeled with reduced kinetics have been studied using the direct numerical simulation approach. The simulations include realistic chemical kinetics, and the molecular transport is modeled with constant Lewis numbers for individual species. The effect of turbulence on the internal flame structure and extinction characteristics of methane-air flames is evaluated. Consistent with earlier DNS with simple one-step chemistry, the flame is wrinkled and in some regions extinguished by the turbulence, while the turbulence is weakened in the vicinity of the flame due to a combination of dilatation and an increase in kinematic viscosity. Unlike previous results, reignition is observed in the present simulations. Lewis number effects are important in determining the local stoichiometry of the flame. The results presented in this work are preliminary but demonstrate the feasibility of incorporating reduced kinetics for the oxidation of methane with direct numerical simulations of homogeneous turbulence to evaluate the limitations of various levels of reduction in the kinetics and to address the formation of thermal and prompt NO(x).

  19. GREEN'S Function and Super-Particle Methods for Kinetic Simulation of Heteroepitaxy

    NASA Astrophysics Data System (ADS)

    Lam, Chi-Hang; Lung, M. T.

    Arrays of nanosized three dimensional islands are known to self-assemble spontaneously on strained heteroepitaxial thin films. We simulate the dynamics using kinetic Monte Carlo method based on a ball and spring lattice model. Green's function and super-particle methods which greatly enhance the computational efficiency are explained.

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

    ERIC Educational Resources Information Center

    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…

  1. Observation of Kinetic Plasma Jets in a Coronal-Loop Simulation Experiment

    SciTech Connect

    Tripathi, S. K. P.; Bellan, P. M.; Yun, G. S.

    2007-03-30

    Under certain conditions an intense kinetic plasma jet is observed to emerge from the apex of laboratory simulations of coronal plasma loops. Analytic and numerical models show that these jets result from a particle orbit instability in a helical magnetic field whereby magnetic forces radially eject rather than confine ions with sufficiently large countercurrent axial velocity.

  2. Observation of kinetic plasma jets in a coronal-loop simulation experiment.

    PubMed

    Tripathi, S K P; Bellan, P M; Yun, G S

    2007-03-30

    Under certain conditions an intense kinetic plasma jet is observed to emerge from the apex of laboratory simulations of coronal plasma loops. Analytic and numerical models show that these jets result from a particle orbit instability in a helical magnetic field whereby magnetic forces radially eject rather than confine ions with sufficiently large countercurrent axial velocity. PMID:17501208

  3. Calibration of Chemical Kinetic Models Using Simulations of Small-Scale Cookoff Experiments

    SciTech Connect

    Wemhoff, A P; Becker, R C; Burnham, A K

    2008-02-26

    Establishing safe handling limits for explosives in elevated temperature environments is a difficult problem that often requires extensive simulation. The largest influence on predicting thermal cookoff safety lies in the chemical kinetic model used in these simulations, and these kinetic model reaction sequences often contain multiple steps. Several small-scale cookoff experiments, notably Differential Scanning Calorimetry (DSC), Thermogravimetric Analysis (TGA), One-Dimensional Time-to-Explosion (ODTX), and the Scaled Thermal Explosion (STEX) have been performed on various explosives to aid in cookoff behavior determination. Past work has used a single test from this group to create a cookoff model, which does not guarantee agreement with the other experiments. In this study, we update the kinetic parameters of an existing model for the common explosive 2,4,6-Trinitrotoluene (TNT) using DSC and ODTX experimental data at the same time by minimizing a global Figure of Merit based on hydrodynamic simulated data. We then show that the new kinetic model maintains STEX agreement, reduces DSC agreement, and improves ODTX and TGA agreement when compared to the original model. In addition, we describe a means to use implicit hydrodynamic simulations of DSC experiments to develop a reaction model for TNT melting.

  4. A Simulation Game for the Study of Enzyme Kinetics and Inhibition.

    ERIC Educational Resources Information Center

    Chayoth, Reuben; Cohen, Annette

    1996-01-01

    Presents a simulation game that facilitates understanding of the concepts of enzyme kinetics and inhibition. The first part of the game deals with the relationship between enzyme activity and substrate concentration while the second part deals with characterization of competitive and noncompetitive inhibition of enzyme activity. (JRH)

  5. ENZVU--An Enzyme Kinetics Computer Simulation Based upon a Conceptual Model of Enzyme Action.

    ERIC Educational Resources Information Center

    Graham, Ian

    1985-01-01

    Discusses a simulation on enzyme kinetics based upon the ability of computers to generate random numbers. The program includes: (1) enzyme catalysis in a restricted two-dimensional grid; (2) visual representation of catalysis; and (3) storage and manipulation of data. Suggested applications and conclusions are also discussed. (DH)

  6. Multinomial tau-leaping method for stochastic kinetic simulations.

    PubMed

    Pettigrew, Michel F; Resat, Haluk

    2007-02-28

    We introduce the multinomial tau-leaping (MtauL) method for general reaction networks with multichannel reactant dependencies. The MtauL method is an extension of the binomial tau-leaping method where efficiency is improved in several ways. First, tau-leaping steps are determined simply and efficiently using a priori information and Poisson distribution-based estimates of expectation values for reaction numbers over a tentative tau-leaping step. Second, networks are partitioned into closed groups of reactions and corresponding reactants in which no group reactant set is found in any other group. Third, product formation is factored into upper-bound estimation of the number of times a particular reaction occurs. Together, these features allow larger time steps where the numbers of reactions occurring simultaneously in a multichannel manner are estimated accurately using a multinomial distribution. Furthermore, we develop a simple procedure that places a specific upper bound on the total reaction number to ensure non-negativity of species populations over a single multiple-reaction step. Using two disparate test case problems involving cellular processes--epidermal growth factor receptor signaling and a lactose operon model--we show that the tau-leaping based methods such as the MtauL algorithm can significantly reduce the number of simulation steps thus increasing the numerical efficiency over the exact stochastic simulation algorithm by orders of magnitude. PMID:17343434

  7. Multinomial tau-leaping method for stochastic kinetic simulations

    NASA Astrophysics Data System (ADS)

    Pettigrew, Michel F.; Resat, Haluk

    2007-02-01

    We introduce the multinomial tau-leaping (MτL) method for general reaction networks with multichannel reactant dependencies. The MτL method is an extension of the binomial tau-leaping method where efficiency is improved in several ways. First, τ-leaping steps are determined simply and efficiently using a priori information and Poisson distribution-based estimates of expectation values for reaction numbers over a tentative τ-leaping step. Second, networks are partitioned into closed groups of reactions and corresponding reactants in which no group reactant set is found in any other group. Third, product formation is factored into upper-bound estimation of the number of times a particular reaction occurs. Together, these features allow larger time steps where the numbers of reactions occurring simultaneously in a multichannel manner are estimated accurately using a multinomial distribution. Furthermore, we develop a simple procedure that places a specific upper bound on the total reaction number to ensure non-negativity of species populations over a single multiple-reaction step. Using two disparate test case problems involving cellular processes—epidermal growth factor receptor signaling and a lactose operon model—we show that the τ-leaping based methods such as the MτL algorithm can significantly reduce the number of simulation steps thus increasing the numerical efficiency over the exact stochastic simulation algorithm by orders of magnitude.

  8. Multinomial Tau-Leaping Method for Stochastic Kinetic Simulations

    SciTech Connect

    Pettigrew, Michel F.; Resat, Haluk

    2007-02-28

    We introduce the multinomial tau-leaping (MtL) method, an improved version of the binomial tau-leaping method, for general reaction networks. Improvements in efficiency are achieved in several ways. Firstly, tau-leaping steps are determined simply and efficiently using a-prior information. Secondly, networks are partitioned into closed groups of reactions and corresponding reactants in which no group reactant or reaction is found in any other group. Thirdly, product formation is factored into upper bound estimation of the number of times a particular reaction occurs. Together, these features allow for larger time steps where the numbers of reactions occurring simultaneously in a multi-channel manner are estimated accurately using a multinomial distribution. Using a wide range of test case problems of scientific and practical interest involving cellular processes, such as epidermal growth factor receptor signaling and lactose operon model incorporating gene transcription and translation, we show that tau-leaping based methods like the MtL algorithm can significantly reduce the number of simulation steps thus increasing the numerical efficiency over the exact stochastic simulation algorithm by orders of magnitude. Furthermore, the simultaneous multi-channel representation capability of the MtL algorithm makes it a candidate for FPGA implementation or for parallelization in parallel computing environments.

  9. The 2D versus 3D imaging trade-off: The impact of over- or under-estimating small throats for simulating permeability in porous media

    NASA Astrophysics Data System (ADS)

    Peters, C. A.; Crandell, L. E.; Um, W.; Jones, K. W.; Lindquist, W. B.

    2011-12-01

    Geochemical reactions in the subsurface can alter the porosity and permeability of a porous medium through mineral precipitation and dissolution. While effects on porosity are relatively well understood, changes in permeability are more difficult to estimate. In this work, pore-network modeling is used to estimate the permeability of a porous medium using pore and throat size distributions. These distributions can be determined from 2D Scanning Electron Microscopy (SEM) images of thin sections or from 3D X-ray Computed Tomography (CT) images of small cores. Each method has unique advantages as well as unique sources of error. 3D CT imaging has the advantage of reconstructing a 3D pore network without the inherent geometry-based biases of 2D images but is limited by resolutions around 1 μm. 2D SEM imaging has the advantage of higher resolution, and the ability to examine sub-grain scale variations in porosity and mineralogy, but is limited by the small size of the sample of pores that are quantified. A pore network model was created to estimate flow permeability in a sand-packed experimental column investigating reaction of sediments with caustic radioactive tank wastes in the context of the Hanford, WA site. Before, periodically during, and after reaction, 3D images of the porous medium in the column were produced using the X2B beam line facility at the National Synchrotron Light Source (NSLS) at Brookhaven National Lab. These images were interpreted using 3DMA-Rock to characterize the pore and throat size distributions. After completion of the experiment, the column was sectioned and imaged using 2D SEM in backscattered electron mode. The 2D images were interpreted using erosion-dilation to estimate the pore and throat size distributions. A bias correction was determined by comparison with the 3D image data. A special image processing method was developed to infer the pore space before reaction by digitally removing the precipitate. The different sets of pore

  10. Evaluating gyro-viscosity in the Kelvin-Helmholtz instability by kinetic simulations

    NASA Astrophysics Data System (ADS)

    Umeda, Takayuki; Yamauchi, Natsuki; Wada, Yasutaka; Ueno, Satoshi

    2016-04-01

    In the present paper, the gyro-viscous term [W. B. Thompson, Pep. Prog. Phys. 24, 363-424 (1961)] is evaluated by using a full kinetic Vlasov simulation result of the Kelvin-Helmholtz instability (KHI). The average velocity (velocity field) and the pressure tensor are calculated from a high-resolution data of the velocity distribution functions obtained by the Vlasov simulation, which used to approximate the gyro-viscous term according to Thompson (1961). The direct comparison between the pressure tensor and the gyro-viscous term shows a good agreement. It is also shown that the off-diagonal pressure gradient enhanced the linear growth of the KHI when the inner product between the vorticity of the primary velocity shear layer and the magnetic field is negative, which is consistent with the previous Finite-Larmor-Radius(FLR)-MHD simulation result, but not with the previous kinetic simulation results. This result suggest that it is not enough for reproducing the kinetic simulation result to include the gyro-viscous term only in the equation of motion in fluid simulations.

  11. Solidification and crystallization kinetics of synthetic and lunar simulant basalts

    NASA Astrophysics Data System (ADS)

    Dela'o, J. D.; Hellawell, A.; Pletka, B. J.; Rose, W. I.

    A program of extraterrestrial materials research has been initiated in order to improve understanding of the evolution of planetary crystal structures and to devise methods of processing extraterrestrial materials at their source. As part of this program, samples of synthetic silicates with compositions in the quasi-binary eutectic system Diopside-Anorthite and naturally occurring terrestrial basalts having compositions approximating lunar basalts (Minnesota Lunar Simulant, MLS) were float zone-melted and solidified in an arc image furnace. At growth rates less than 6 mm/yr, samples of each composition solidified as wholly crystalline materials, while at higher growth rates samples of MLS and synthetics of compositions intermediate between anorthite and diopside showed decreasing proportions of crystalline material. MLS samples grown in air showed greater crystallization rates than those grown in argon; the crystalline phases had compositions corresponding to common igneous materials.

  12. Kinetic simulations of argon dusty plasma afterglow including metastable atom kinetics

    SciTech Connect

    Alexandrov, A. L. Schweigert, I. V.; Ariskin, D. A.

    2013-04-15

    The afterglow of a dusty plasma of rf discharge in argon is simulated by the particle-in-cell-Monte Carlo collision (PIC-MCC) method. The experimental observation that heavy dust contamination of plasma leads to an anomalous increase in the electron density at the beginning of afterglow is explained by release of electrons from the dust surface. Under the assumption that the floating potential of particles is in equilibrium with plasma conditions, the fast cooling of electrons in afterglow plasma due to a rapid escape of hot electrons from the volume leads to a decrease in the magnitude of the floating potential and hence to a loss of charge by dust. The intensive desorption of electrons from nanoparticles is the origin of anomalous behavior of the electron density. At the next stage of afterglow, when the electrons become cool, the plasma decay is defined by ambipolar diffusion. The effect of metastable argon atoms is also considered. Additional ionization due to metastable atom collisions affects the electron temperature but does not change the behavior of the electron density qualitatively.

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

    NASA Astrophysics Data System (ADS)

    Monk, J.; Yang, Y.; Mendelev, M. I.; 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 kinetic

  14. Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information

    NASA Astrophysics Data System (ADS)

    Rudzinski, Joseph F.; Kremer, Kurt; Bereau, Tristan

    2016-02-01

    Molecular simulations can provide microscopic insight into the physical and chemical driving forces of complex molecular processes. Despite continued advancement of simulation methodology, model errors may lead to inconsistencies between simulated and reference (e.g., from experiments or higher-level simulations) observables. To bound the microscopic information generated by computer simulations within reference measurements, we propose a method that reweights the microscopic transitions of the system to improve consistency with a set of coarse kinetic observables. The method employs the well-developed Markov state modeling framework to efficiently link microscopic dynamics with long-time scale constraints, thereby consistently addressing a wide range of time scales. To emphasize the robustness of the method, we consider two distinct coarse-grained models with significant kinetic inconsistencies. When applied to the simulated conformational dynamics of small peptides, the reweighting procedure systematically improves the time scale separation of the slowest processes. Additionally, constraining the forward and backward rates between metastable states leads to slight improvement of their relative stabilities and, thus, refined equilibrium properties of the resulting model. Finally, we find that difficulties in simultaneously describing both the simulated data and the provided constraints can help identify specific limitations of the underlying simulation approach.

  15. 3D kinetic simulations of the global interaction between the solar wind and the magnetosphere

    NASA Astrophysics Data System (ADS)

    Amaya, Jorge; Maneva, Yana; Deca, Jan; Lapenta, Giovanni

    2015-04-01

    We performed three dimensional simulations of the interaction between the solar wind and the magnetosphere, using the self-consistent fully kinetic code iPic3D. The main objective of our simulations is to link the global interaction phenomena to the local turbulence and reconnection processes in the magnetosphere. Other numerical approaches have been used before to study this problem, including MHD, hybrid and Vlasov codes. However, only particle-in-cell codes offer the possibility to study the kinetic effects of the diffusion regions of the Earth environment that drive the energy transfer from the solar wind to the magnetosphere. Previous attempts to perform such kinds of simulations were limited to unphysical thermal velocities of the ion and electron species, small simulation boxes or cell sizes that do not capture the local kinetic effects at the magnetopause. Using the implicit moment Particle-in-Cell approach we performed simulations that can capture these small scale effects and, at the same time, allow to study large scale phenomena such as the bow shock and the development of the magnetotail. We expect that these results will be used to maximize the impact of future space missions, such as THOR, MMS and BepiColombo, by improving our understanding of the planetary environment, from the conditions observed in the solar wind to the turbulence and reconnection processes downstream of the bow shock.

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

    NASA Astrophysics Data System (ADS)

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

    2006-10-01

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

  17. Nonlinear kinetic description of Raman growth using an envelope code, and comparisons with Vlasov simulations

    SciTech Connect

    Benisti, Didier; Morice, Olivier; Gremillet, Laurent; Siminos, Evangelos; Strozzi, David J.

    2010-10-15

    In this paper, we present our nonlinear kinetic modeling of stimulated Raman scattering in a uniform and collisionless plasma using envelope equations. We recall the derivation of these equations, as well as our theoretical predictions for each of the nonlinear kinetic terms, the precision of which having been carefully checked against Vlasov simulations. We particularly focus here on the numerical resolution of these equations, which requires the additional concept of ''self-optimization'' that we explain, and we describe the envelope code BRAMA that we used. As an application of our modeling, we present one-dimensional BRAMA simulations of stimulated Raman scattering which predict threshold intensities, as well as time scales for Raman growth above threshold, in very good agreement with those inferred from Vlasov simulations. Finally, we discuss the differences between our modeling and other published ones.

  18. Nonlinear kinetic description of Raman growth using an envelope code, and comparisons with Vlasov simulations

    NASA Astrophysics Data System (ADS)

    Bénisti, Didier; Morice, Olivier; Gremillet, Laurent; Siminos, Evangelos; Strozzi, David J.

    2010-10-01

    In this paper, we present our nonlinear kinetic modeling of stimulated Raman scattering in a uniform and collisionless plasma using envelope equations. We recall the derivation of these equations, as well as our theoretical predictions for each of the nonlinear kinetic terms, the precision of which having been carefully checked against Vlasov simulations. We particularly focus here on the numerical resolution of these equations, which requires the additional concept of "self-optimization" that we explain, and we describe the envelope code BRAMA that we used. As an application of our modeling, we present one-dimensional BRAMA simulations of stimulated Raman scattering which predict threshold intensities, as well as time scales for Raman growth above threshold, in very good agreement with those inferred from Vlasov simulations. Finally, we discuss the differences between our modeling and other published ones.

  19. Gyrokinetic simulations of electrostatic microinstabilities with bounce-averaged kinetic electrons for shaped tokamak plasmas

    NASA Astrophysics Data System (ADS)

    Qi, Lei; Kwon, Jaemin; Hahm, T. S.; Jo, Gahyung

    2016-06-01

    Nonlinear bounce-averaged kinetic theory [B. H. Fong and T. S. Hahm, Phys. Plasmas 6, 188 (1999)] is used for magnetically trapped electron dynamics for the purpose of achieving efficient gyrokinetic simulations of Trapped Electron Mode (TEM) and Ion Temperature Gradient mode with trapped electrons (ITG-TEM) in shaped tokamak plasmas. The bounce-averaged kinetic equations are explicitly extended to shaped plasma equilibria from the previous ones for concentric circular plasmas, and implemented to a global nonlinear gyrokinetic code, Gyro-Kinetic Plasma Simulation Program (gKPSP) [J. M. Kwon et al., Nucl. Fusion 52, 013004 (2012)]. Verification of gKPSP with the bounce-averaged kinetic trapped electrons in shaped plasmas is successfully carried out for linear properties of the ITG-TEM mode and Rosenbluth-Hinton residual zonal flow [M. N. Rosenbluth and F. L. Hinton, Phys. Rev. Lett. 80, 724 (1998)]. Physics responsible for stabilizing effects of elongation on both ITG mode and TEM is identified using global gKPSP simulations. These can be understood in terms of magnetic flux expansion, leading to the effective temperature gradient R / L T ( 1 - E ') [P. Angelino et al., Phys. Rev. Lett. 102, 195002 (2009)] and poloidal wave length contraction at low field side, resulting in the effective poloidal wave number kθρi/κ.

  20. Hybrid simulations of magnetic reconnection with kinetic ions and fluid electron pressure anisotropy

    DOE PAGES

    Le, A.; Daughton, W.; Karimabadi, H.; Egedal, J.

    2016-03-16

    We present the first hybrid simulations with kinetic ions and recently developed equations of state for the electron fluid appropriate for reconnection with a guide field. The equations of state account for the main anisotropy of the electron pressure tensor.Magnetic reconnection is studied in two systems, an initially force-free current sheet and a Harris sheet. The hybrid model with the equations of state is compared to two other models, hybrid simulations with isothermal electrons and fully kinetic simulations. Including the anisotropicequations of state in the hybrid model provides a better match to the fully kinetic model. In agreement with fullymore » kinetic results, the main feature captured is the formation of an electron current sheet that extends several ion inertial lengths. This electron current sheet modifies the Hall magnetic field structure near the X-line, and it is not observed in the standard hybrid model with isotropic electrons. The saturated reconnection rate in this regime nevertheless remains similar in all three models. Here, implications for global modeling are discussed.« less

  1. Monte carlo simulations of enzyme reactions in two dimensions: fractal kinetics and spatial segregation.

    PubMed Central

    Berry, Hugues

    2002-01-01

    Conventional equations for enzyme kinetics are based on mass-action laws, that may fail in low-dimensional and disordered media such as biological membranes. We present Monte Carlo simulations of an isolated Michaelis-Menten enzyme reaction on two-dimensional lattices with varying obstacle densities, as models of biological membranes. The model predicts that, as a result of anomalous diffusion on these low-dimensional media, the kinetics are of the fractal type. Consequently, the conventional equations for enzyme kinetics fail to describe the reaction. In particular, we show that the quasi-stationary-state assumption can hardly be retained in these conditions. Moreover, the fractal characteristics of the kinetics are increasingly pronounced as obstacle density and initial substrate concentration increase. The simulations indicate that these two influences are mainly additive. Finally, the simulations show pronounced S-P segregation over the lattice at obstacle densities compatible with in vivo conditions. This phenomenon could be a source of spatial self organization in biological membranes. PMID:12324410

  2. Antarctic ozone decrease: Possible impact on the seasonal and latitudinal distribution of total ozone as simulated by a 2-D model

    NASA Technical Reports Server (NTRS)

    Ko, Malcolm K. W.; Sze, Nien-Dak; Weisenstein, Debra K.; Rodriguez, Jose M.

    1988-01-01

    Satellite borne instruments, the Total Ozone Mapping Spectrometer (TOMS) and the Solar Backscatter Ultraviolet spectrometer (SBUV), show that total column ozone has decreased by more than 5 percent in the neighborhood of 60 S at all seasons since 1979. This is considerably larger than the decrease calculated by 2-D models which take into account solar flux variation and increases of trace gas concentrations over the same period. The meteorological conditions (warmer temperature and the apparent lack of polar stratospheric clouds) at these latitudes do not seem to favor heterogeneous chemistry as the direct cause for the observed ozone reduction. A mechanism involving the seasonal transport of ozone-poor air mass from within the polar vortex to lower latitudes (the so-called dilution effect) is proposed as a possible explanation for the observed year-round ozone reduction in regions away from the vortex.

  3. Kinetic simulation of rarefied and weakly ionized hypersonic flow fields

    NASA Astrophysics Data System (ADS)

    Farbar, Erin D.

    When a vehicle enters the Earth's atmosphere at the very large velocities associated with Lunar and Mars return, a strong bow shock is formed in front of the vehicle. The shock heats the air to very high temperatures, causing collisions that are sufficiently energetic to produce ionized particles. As a result, a weakly ionized plasma is formed in the region between the bow shock and the vehicle surface. The presence of this plasma impedes the transport of radio frequency waves to the vehicle, causing the phenomenon known as "communications black out". The plasma also interacts with the neutral particles in the flow field, and contributes to the heat flux at the vehicle surface. Since it is difficult to characterize these flow fields using flight or ground based experiments, computational tools play an important role in the design of reentry vehicles. It is important to include the physical phenomena associated with the presence of the plasma in the computational analysis of the flow fields about these vehicles. Physical models for the plasma phenomena are investigated using a state of the art, Direct Simulation Monte Carlo (DSMC) code. Models for collisions between charged particles, plasma chemistry, and the self-induced electric field that currently exist in the literature are implemented. Using these baseline models, steady state flow field solutions are computed for the FIRE II reentry vehicle at two different trajectory points. The accuracy of each baseline plasma model is assessed in a systematic fashion, using one flight condition of the FIRE II vehicle as the test case. Experimental collision cross section data is implemented to model collisions of electrons with neutral particles. Theoretical and experimental reaction cross section data are implemented to model chemical reactions that involve electron impact, and an associative ionization reaction. One-dimensional Particle-In-Cell (PIC) routines are developed and coupled to the DSMC code, to assess the

  4. Towards the Identification of the Keeper Erosion Cause(s): Numerical Simulations of the Plasma and Neutral Gas Using the Global Cathode Model OrCa2D-II

    NASA Technical Reports Server (NTRS)

    Mikellides, Ioannis G.; Katz, Ira; Goebel, Dan M.; Jameson, Kristina K.

    2006-01-01

    Numerical simulations with the time-dependent Orificed Cathode (OrCa2D-II) computer code show that classical enhancements of the plasma resistivity can not account for the elevated electron temperatures and steep plasma potential gradients measured in the plume of a 25-27.5 A discharge hollow cathode. The cathode, which employs a 0.11-in diameter orifice, was operated at 5.5 sccm without an applied magnetic field using two different anode geometries. It is found that anomalous resistivity based on electron-driven instabilities improves the comparison between theory and experiment. It is also estimated that other effects such as the Hall-effect from the self-induced magnetic field, not presently included in OrCa2D-II, may contribute to the constriction of the current density streamlines thus explaining the higher plasma densities observed along the centerline.

  5. Kinetic Electron Closures for Electromagnetic Simulation of Drift and Shear-Alfven Waves (II)

    SciTech Connect

    Cohen, B I; Dimits, A M; Nevins, W M; Chen, Y; Parker, S

    2001-10-11

    An electromagnetic hybrid scheme (fluid electrons and gyrokinetic ions) is elaborated in example calculations and extended to toroidal geometry. The scheme includes a kinetic electron closure valid for {beta}{sub e} > m{sub e}/m{sub i} ({beta}{sub e} is the ratio of the plasma electron pressure to the magnetic field energy density). The new scheme incorporates partially linearized ({delta}f) drift-kinetic electrons whose pressure and number density moments are used to close the fluid momentum equation for the electron fluid (Ohm's law). The test cases used are small-amplitude kinetic shear-Alfven waves with electron Landau damping, the ion-temperature-gradient instability, and the collisionless drift instability (universal mode) in an unsheared slab as a function of the plasma {beta}{sub e}. Attention is given to resolution and convergence issues in simulations of turbulent steady states.

  6. Towards the reliable calculation of residence time for off-lattice kinetic Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Alexander, Kathleen C.; Schuh, Christopher A.

    2016-08-01

    Kinetic Monte Carlo (KMC) methods have the potential to extend the accessible timescales of off-lattice atomistic simulations beyond the limits of molecular dynamics by making use of transition state theory and parallelization. However, it is a challenge to identify a complete catalog of events accessible to an off-lattice system in order to accurately calculate the residence time for KMC. Here we describe possible approaches to some of the key steps needed to address this problem. These include methods to compare and distinguish individual kinetic events, to deterministically search an energy landscape, and to define local atomic environments. When applied to the ground state  ∑5(2 1 0) grain boundary in copper, these methods achieve a converged residence time, accounting for the full set of kinetically relevant events for this off-lattice system, with calculable uncertainty.

  7. ASPEN: A Fully Kinetic, Reduced-Description Particle-in-Cell Model for Simulating Parametric Instabilities

    NASA Astrophysics Data System (ADS)

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

    1999-11-01

    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. We believe this code is the first particle-in-cell code capable of simulating the interaction between low-frequency and high-frequency parametric instabilites in multiple dimensions. Test simulations of stimulated Raman scattering, stimulated Brillouin scattering, and Langmuir decay instability are presented.

  8. Kinetic electron and ion instability of the lunar wake simulated at physical mass ratio

    SciTech Connect

    Haakonsen, Christian Bernt Hutchinson, Ian H. Zhou, Chuteng

    2015-03-15

    The solar wind wake behind the moon is studied with 1D electrostatic particle-in-cell (PIC) simulations using a physical ion to electron mass ratio (unlike prior investigations); the simulations also apply more generally to supersonic flow of dense magnetized plasma past non-magnetic objects. A hybrid electrostatic Boltzmann electron treatment is first used to investigate the ion stability in the absence of kinetic electron effects, showing that the ions are two-stream unstable for downstream wake distances (in lunar radii) greater than about three times the solar wind Mach number. Simulations with PIC electrons are then used to show that kinetic electron effects can lead to disruption of the ion beams at least three times closer to the moon than in the hybrid simulations. This disruption occurs as the result of a novel wake phenomenon: the non-linear growth of electron holes spawned from a narrow dimple in the electron velocity distribution. Most of the holes arising from the dimple are small and quickly leave the wake, approximately following the unperturbed electron phase-space trajectories, but some holes originating near the center of the wake remain and grow large enough to trigger disruption of the ion beams. Non-linear kinetic-electron effects are therefore essential to a comprehensive understanding of the 1D electrostatic stability of such wakes, and possible observational signatures in ARTEMIS data from the lunar wake are discussed.

  9. Simulated single-cycle kinetics improves the design of surface plasmon resonance assays.

    PubMed

    Palau, William; Di Primo, Carmelo

    2013-09-30

    Instruments based on the surface plasmon resonance (SPR) principle are widely used to monitor in real time molecular interactions between a partner, immobilized on a sensor chip surface and another one injected in a continuous flow of buffer. In a classical SPR experiment, several cycles of binding and regeneration of the surface are performed in order to determine the rate and the equilibrium constants of the reaction. In 2006, Karlsson and co-workers introduced a new method named single-cycle kinetics (SCK) to perform SPR assays. The method consists in injecting sequentially increasing concentrations of the partner in solution, with only one regeneration step performed at the end of the complete binding cycle. A 10 base-pair DNA duplex was characterized kinetically to show how simulated sensorgrams generated by the BiaEvaluation software provided by Biacore™ could really improve the design of SPR assays performed with the SCK method. The DNA duplex was investigated at three temperatures, 10, 20 and 30 °C, to analyze fast and slow rate constants. The results show that after a short obligatory preliminary experiment, simulations provide users with the best experimental conditions to be used, in particular, the maximum concentration used to reach saturation, the dilution factor for the serial dilutions of the sample injected and the duration of the dissociation and association phases. The use of simulated single-cycle kinetics saves time and reduces sample consumption. Simulations can also be used to design SPR experiments with ternary complexes.

  10. Effect of Perturbing a Simulated Motion on Knee and Anterior Cruciate Ligament Kinetics

    PubMed Central

    Herfat, Safa T.; Boguszewski, Daniel V.; Nesbitt, Rebecca J.

    2013-01-01

    Current surgical treatments for common knee injuries do not restore the normal biomechanics. Among other factors, the abnormal biomechanics increases the susceptibility to the early onset of osteoarthritis. In pursuit of improving long term outcome, investigators must understand normal knee kinematics and corresponding joint and anterior cruciate ligament (ACL) kinetics during the activities of daily living. Our long term research goal is to measure in vivo joint motions for the ovine stifle model and later simulate these motions with a 6 degree of freedom (DOF) robot to measure the corresponding 3D kinetics of the knee and ACL-only joint. Unfortunately, the motion measurement and motion simulation technologies used for our project have associated errors. The objective of this study was to determine how motion measurement and motion recreation error affect knee and ACL-only joint kinetics by perturbing a simulated in vivo motion in each DOF and measuring the corresponding intact knee and ACL-only joint forces and moments. The normal starting position for the motion was perturbed in each degree of freedom by four levels (−0.50, −0.25, 0.25, and 0.50 mm or degrees). Only translational perturbations significantly affected the intact knee and ACL-only joint kinetics. The compression-distraction perturbation had the largest effect on intact knee forces and the anterior-posterior perturbation had the largest effect on the ACL forces. Small translational perturbations can significantly alter intact knee and ACL-only joint forces. Thus, translational motion measurement errors must be reduced to provide a more accurate representation of the intact knee and ACL kinetics. To account for the remaining motion measurement and recreation errors, an envelope of forces and moments should be reported. These force and moment ranges will provide valuable functional tissue engineering parameters (FTEPs) that can be used to design more effective ACL treatments. PMID:23083204

  11. A new approach to reservoir heterogeneity modelling: conditional simulation of 2-D parasequences in shallow marine depositional systems using an attributed controlled grammar

    NASA Astrophysics Data System (ADS)

    Duan, Taizhong; Griffiths, Cedric M.; Johnsen, Sverre O.

    1999-07-01

    An attributed controlled grammar (ACG) has been formally used to represent the parasequences of a clastic shallow-marine system. The lithofacies distribution has been conditionally simulated in two dimensions using the ACG. In knowledge representation, the ACG has been shown to have several advantages over context-free, programmed and attributed grammars. The ACG for the parasequences is manually constructed by domain experts based on a conditioning dataset, combined with related sedimentological knowledge. The dataset includes several geological sections measured from outcrops and interpreted from boreholes. A parasequence is decomposed into coastal plain, foreshore, upper shoreface, lower shoreface and offshore facies tracts and their boundaries. Within each tract, lithofacies distribution is described by the facies transition relationship, which can be constructed directly from the dataset and adjusted in terms of related sedimentological knowledge. The boundaries between the tracts are represented by point chains, whereas the facies transitions are controlled by a transitional probability matrix and both vertical and horizontal extensions of the corresponding lithofacies. The simulation results show the following features: (1) the simulation honors the conditioning dataset, (2) the lithofacies distribution simulated from the ACG shows increased variability compared to traditional interpolations between geological sections and (3) the simulated lithofacies distribution is controlled mainly by the uncertainty of the vertical and horizontal extension of each lithofacies, which cannot usually be obtained directly from the conditional dataset, and is not formally considered in traditional geological correlation and interpretation. Work is underway to quantify such lateral and vertical extension in present-day systems.

  12. Fast electron energy deposition in a magnetized plasma: Kinetic theory and particle-in-cell simulation

    SciTech Connect

    Robiche, J.; Rax, J.-M.; Bonnaud, G.; Gremillet, L.

    2010-03-15

    The collisional dynamics of a relativistic electron jet in a magnetized plasma are investigated within the framework of kinetic theory. The relativistic Fokker-Planck equation describing slowing down, pitch angle scattering, and cyclotron rotation is derived and solved. Based on the solution of this Fokker-Planck equation, an analytical formula for the root mean square spot size transverse to the magnetic field is derived and this result predicts a reduction in radial transport. Some comparisons with particle-in-cell simulation are made and confirm striking agreement between the theory and the simulation. For fast electron with 1 MeV typical kinetic energy interacting with a solid density hydrogen plasma, the energy deposition density in the transverse direction increases by a factor 2 for magnetic field of the order of 1 T. Along the magnetic field, the energy deposition profile is unaltered compared with the field-free case.

  13. The Lattice Kinetic Monte Carlo Simulation of Atomic Diffusion and Structural Transition for Gold.

    PubMed

    He, Xiang; Cheng, Feng; Chen, Zhao-Xu

    2016-01-01

    For the kinetic simulation of metal nanoparticles, we developed a self-consistent coordination-averaged energies for Au atoms based on energy properties of gold bulk phases. The energy barrier of the atom pairing change is proposed and holds for the microscopic reversibility principle. By applying the lattice kinetic Monte Carlo simulation on gold films, we found that the atomic diffusion of Au on the Au(111) surface undergoes a late transition state with an energy barrier of about 0.2 eV and a prefactor between 40~50 Å(2)/ps. This study also investigates the structural transition from spherical to faceted gold nanoparticles upon heating. The temperatures of structural transition are in agreement with the experimental melting temperatures of gold nanoparticles with diameters ranging from 2 nm to 8 nm. PMID:27629538

  14. The Lattice Kinetic Monte Carlo Simulation of Atomic Diffusion and Structural Transition for Gold

    PubMed Central

    He, Xiang; Cheng, Feng; Chen, Zhao-Xu

    2016-01-01

    For the kinetic simulation of metal nanoparticles, we developed a self-consistent coordination-averaged energies for Au atoms based on energy properties of gold bulk phases. The energy barrier of the atom pairing change is proposed and holds for the microscopic reversibility principle. By applying the lattice kinetic Monte Carlo simulation on gold films, we found that the atomic diffusion of Au on the Au(111) surface undergoes a late transition state with an energy barrier of about 0.2 eV and a prefactor between 40~50 Å2/ps. This study also investigates the structural transition from spherical to faceted gold nanoparticles upon heating. The temperatures of structural transition are in agreement with the experimental melting temperatures of gold nanoparticles with diameters ranging from 2 nm to 8 nm. PMID:27629538

  15. Coalescence kinetics in surfactant stabilized emulsions: Evolution equations from direct numerical simulations

    NASA Astrophysics Data System (ADS)

    Skartlien, R.; Grimes, B.; Meakin, P.; Sjöblom, J.; Sollum, E.

    2012-12-01

    Lattice Boltzmann simulations were used to study the coalescence kinetics in emulsions with amphiphilic surfactant, under neutrally buoyant conditions, and with a significant kinematic viscosity contrast between the phases (emulating water in oil emulsions). The 3D simulation domain was large enough (2563 ˜ 107 grid points) to obtain good statistics with droplet numbers ranging from a few thousand at early times to a few hundred near equilibrium. Increased surfactant contents slowed down the coalescence rate between droplets due to the Gibbs-Marangoni effect, and the coalescence was driven by a quasi-turbulent velocity field. The kinetic energy decayed at a relatively slow rate at early times, due to conversion of interfacial energy to kinetic energy in the flow during coalescence. Phenomenological, coupled differential equations for the mean droplet diameter D(t) and the number density nd(t) were obtained from the simulation data and from film draining theories. Local (in time) power law exponents for the growth of the mean diameter (and for the concomitant decrease of nd) were established in terms of the instantaneous values of the kinetic energy, coalescence probability, Gibbs elasticity, and interfacial area. The model studies indicated that true power laws for the growth of the droplet size and decrease of the number of droplets with time may not be justified, since the exponents derived using the phenomenological model were time dependent. In contrast to earlier simulation results for symmetric blends with surfactant, we found no evidence for stretched logarithmic scaling of the form D ˜ [ln (ct)]α for the morphology length, or exponential scalings associated with arrested growth, on the basis of the phenomenological model.

  16. Coalescence kinetics in surfactant stabilized emulsions: Evolution equations from direct numerical simulations

    SciTech Connect

    R. Skartlien; E. Sollum; A. Akselsen; P. Meakin; B. Grimes; J. Sjoblom

    2012-12-01

    Lattice Boltzmann simulations were used to study the coalescence kinetics in emulsions with amphiphilic surfactant, under neutrally buoyant conditions, and with a significant kinematic viscosity contrast between the phases (emulating water in oil emulsions). The 3D simulation domain was large enough (256 3rd power -- 10 7th power grid points) to obtain good statistics with droplet numbers ranging from a few thousand at early times to a few hundred near equilibrium. Increased surfactant contents slowed down the coalescence rate between droplets due to the Gibbs-Marangoni effect, and the coalescence was driven by a quasi-turbulent velocity field. The kinetic energy decayed at a relatively slow rate at early times, due to conversion of interfacial energy to kinetic energy in the flow during coalescence. Phenomenological, coupled differential equations for the mean droplet diameter D(t) and the number density nd(t) were obtained from the simulation data and from film draining theories. Local (in time) power law exponents for the growth of the mean diameter (and for the concomitant decrease of nd) were established in terms of the instantaneous values of the kinetic energy, coalescence probability, Gibbs elasticity, and interfacial area. The model studies indicated that true power laws for the growth of the droplet size and decrease of the number of droplets with time may not be justified, since the exponents derived using the phenomenological model were time dependent. In contrast to earlier simulation results for symmetric blends with surfactant, we found no evidence for stretched logarithmic scaling of the formD -- [ln (ct)]a for the morphology length, or exponential scalings associated with arrested growth, on the basis of the phenomenological model.

  17. Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations

    SciTech Connect

    Van Siclen, Clinton D

    2007-02-01

    A computationally simple way to accommodate "basins" of trapping states in standard kinetic Monte Carlo simulations is presented. By assuming the system is effectively equilibrated in the basin, the residence time (time spent in the basin before escape) and the probabilities for transition to states outside the basin may be calculated. This is demonstrated for point defect diffusion over a periodic grid of sites containing a complex basin.

  18. Kinetic simulations of X-B and O-X-B mode conversion

    SciTech Connect

    Arefiev, A. V.; Du Toit, E. J.; Vann, R. G. L.; Köhn, A.; Holzhauer, E.; Shevchenko, V. F.

    2015-12-10

    We have performed fully-kinetic simulations of X-B and O-X-B mode conversion in one and two dimensional setups using the PIC code EPOCH. We have recovered the linear dispersion relation for electron Bernstein waves by employing relatively low amplitude incoming waves. The setups presented here can be used to study non-linear regimes of X-B and O-X-B mode conversion.

  19. A New Approach to Simulate the Kinetics of Metal Desorption from Mineral Surfaces

    NASA Astrophysics Data System (ADS)

    Tinnacher, R. M.; Powell, B. A.; Kersting, A. B.; Zavarin, M.

    2010-12-01

    The relevance of colloid-facilitated metal transport is largely dependent on metal sorption/desorption kinetics and the degree of reversibility of metal surface binding. Thus, transport predictions need to incorporate modeling concepts that can simulate time- and history-dependent surface processes on the microscale. In this study, we characterized the sorption and desorption kinetics of neptunium(V) reactions on goethite in a flow-cell experiment. Modeling was used to evaluate differences between sorption and desorption kinetics in terms of aging, hysteresis, and ‘irreversible’ sorption. First, aging represents a series of surface-chemical processes on the microscale that lead to changes in contaminant surface speciation over time. Second, hysteresis effects indicate fundamental, chemical differences in the microscopic pathways of reactions for net sorption and desorption processes. Both phenomena may result in a sorbed contaminant fraction that is not readily available for exchange with the solution phase (apparent irreversible sorption). Most currently available kinetic sorption/desorption models incorporate fundamental changes in adsorption and desorption behavior indirectly, e.g., by postulating surface sites with different kinetic rates or ‘irreversible’ sorption behavior. We propose a new approach that allows for the specific incorporation of changes in overall reaction pathways for (ad)sorption and desorption processes. Based on experimental results, observed rates for Np(V) desorption from goethite are substantially slower than for (ad)sorption processes. Differences in metal sorption and desorption kinetics can be simulated with a minimum number of fitting parameters by combining isotherm-based sorption rate laws with a modeling concept related to transition state theory (TST). This concept is based on the assumption that changes in reaction pathways for (ad)sorption and desorption processes lead to differences in overall driving forces and

  20. A Kinetic 13-Moment Boundary Conditions Method for Particle Simulations of Viscous Rarefied Flows

    NASA Astrophysics Data System (ADS)

    Averkin, Sergey; Gatsonis, Nikolaos

    2015-11-01

    The kinetic 13-moment (Navier-Stokes-Fourrier) boundary condition method is developed for direct simulation Monte Carlo (DSMC) simulations of rarefied gas flows. The particles are injected into the computational domain from the inlet and outlet following the first-order Chapman-Enskog distribution function. The unknown parameters of the Chapman-Enskog distribution function are reconstructed from the full 13-moment (Navier-Stokes-Fourier) equations discretized on the boundaries with the wave amplitudes calculated by the local one dimensional inviscid (LODI) formulation used in compressible (continuous) flow computations. The kinetic-moment boundary conditions are implemented in an unstructured 3D DSMC (U3DSMC) code and are supplemented with a neighboring-cell sampling approach and a time-average smoothing techniques to speed up convergence and reduce fluctuations. Simulations of a pressure-driven viscous subsonic flow in a circular tube are used for verification and validation of the boundary conditions. In addition, the present method is compared to the previously developed kinetic-moment boundary conditions derived from the five-moment (Euler) equations. AFOSR-FA9550-14-1-0366 Computational Mathematics Program.

  1. Evaporative cooling of microscopic water droplets in vacuo: Molecular dynamics simulations and kinetic gas theory.

    PubMed

    Schlesinger, Daniel; Sellberg, Jonas A; Nilsson, Anders; Pettersson, Lars G M

    2016-03-28

    In the present study, we investigate the process of evaporative cooling of nanometer-sized droplets in vacuum using molecular dynamics simulations with the TIP4P/2005 water model. The results are compared to the temperature evolution calculated from the Knudsen theory of evaporation which is derived from kinetic gas theory. The calculated and simulation results are found to be in very good agreement for an evaporation coefficient equal to unity. Our results are of interest to experiments utilizing droplet dispensers as well as to cloud micro-physics.

  2. Evaporative cooling of microscopic water droplets in vacuo: Molecular dynamics simulations and kinetic gas theory

    DOE PAGES

    Schlesinger, Daniel; Sellberg, Jonas A.; Nilsson, Anders; Pettersson, Lars G. M.

    2016-03-22

    In the present study, we investigate the process of evaporative cooling of nanometer-sized droplets in vacuum using molecular dynamics simulations with the TIP4P/2005 water model. The results are compared to the temperature evolution calculated from the Knudsen theory of evaporation which is derived from kinetic gas theory. The calculated and simulation results are found to be in very good agreement for an evaporation coefficient equal to unity. Lastly, our results are of interest to experiments utilizing droplet dispensers as well as to cloud micro-physics.

  3. Simulation of 3-D Magnetic Reconnection by Gyrokinetic Electron and Fully Kinetic Ion Particle Model

    NASA Astrophysics Data System (ADS)

    Wang, X.; Lin, Y.; Chen, L.

    2015-12-01

    3-D collisionless magnetic reconnection is investigated using the gyrokinetic electron and fully-kinetic ion (GeFi) particle simulation model. The simulation is carried out for cases with various finite guide field BG in a current sheet as occurring in space and laboratory plasmas. Turbulence power spectrum of magenetic field is found in the reconnection current sheet, with a clear k-5/3 dependence. The wave properties are analyzed. The anomalous resistivity in the electron diffusion region is estimated. The Dependence of the reconnection physics on the ion-to-electron mass ratio mi/me, beta values, and the half-width of the current sheet are also investigated.

  4. Chemical Kinetic Simulation of the Combustion of Bio-based Fuels

    SciTech Connect

    Ashen, Ms. Refuyat; Cushman, Ms. Katherine C.

    2007-10-01

    Due to environmental and economic issues, there has been an increased interest in the use of alternative fuels. However, before widespread use of biofuels is feasible, the compatibility of these fuels with specific engines needs to be examined. More accurate models of the chemical combustion of alternative fuels in Homogeneous Charge Compression Ignition (HCCI) engines are necessary, and this project evaluates the performance of emissions models and uses the information gathered to study the chemical kinetics involved. The computer simulations for each alternative fuel were executed using the Chemkin chemical kinetics program, and results from the runs were compared with data gathered from an actual engine that was run under similar conditions. A new heat transfer mechanism was added to the existing model's subroutine, and simulations were then conducted using the heat transfer mechanism. Results from the simulation proved to be accurate when compared with the data taken from the actual engine. The addition of heat transfer produced more realistic temperature and pressure data for biodiesel when biodiesel's combustion was simulated in an HCCI engine. The addition of the heat transfer mechanism essentially lowered the peak pressures and peak temperatures during combustion of all fuels simulated in this project.

  5. Evaluating gyro-viscosity in the Kelvin-Helmholtz instability by kinetic simulations

    NASA Astrophysics Data System (ADS)

    Umeda, Takayuki; Yamauchi, Natsuki; Wada, Yasutaka; Ueno, Satoshi

    2016-05-01

    In the present paper, the finite-Larmor-radius (gyro-viscous) term [K. V. Roberts and J. B. Taylor, Phys. Rev. Lett. 8, 197-198 (1962)] is evaluated by using a full kinetic Vlasov simulation result of the Kelvin-Helmholtz instability (KHI). The velocity field and the pressure tensor are calculated from the high-resolution data of the velocity distribution functions obtained by the Vlasov simulation, which are used to approximate the Finite-Larmor-Radius (FLR) term according to Roberts and Taylor [Phys. Rev. Lett. 8, 197-198 (1962)]. The direct comparison between the pressure tensor and the FLR term shows an agreement. It is also shown that the anisotropic pressure gradient enhanced the linear growth of the KHI when the inner product between the vorticity of the primary velocity shear layer and the magnetic field is negative, which is consistent with the previous FLR-magnetohydrodynamic simulation result. This result suggests that it is not sufficient for reproducing the kinetic simulation result by fluid simulations to include the FLR term (or the pressure tensor) only in the equation of motion for fluid.

  6. Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments

    SciTech Connect

    Noe, F; Diadone, Isabella; Lollmann, Marc; Sauer, Marcus; Chondera, John D; Smith, Jeremy C

    2011-01-01

    There is a gap between kinetic experiment and simulation in their views of the dynamics of complex biomolecular systems. Whereas experiments typically reveal only a few readily discernible exponential relaxations, simulations often indicate complex multistate behavior. Here, a theoretical framework is presented that reconciles these two approaches. The central concept is dynamical fingerprints which contain peaks at the time scales of the dynamical processes involved with amplitudes determined by the experimental observable. Fingerprints can be generated from both experimental and simulation data, and their comparison by matching peaks permits assignment of structural changes present in the simulation to experimentally observed relaxation processes. The approach is applied here to a test case interpreting single molecule fluorescence correlation spectroscopy experiments on a set of fluorescent peptides with molecular dynamics simulations. The peptides exhibit complex kinetics shown to be consistent with the apparent simplicity of the experimental data. Moreover, the fingerprint approach can be used to design new experiments with site-specific labels that optimally probe specific dynamical processes in the molecule under investigation.

  7. Homogeneous states in driven granular mixtures: Enskog kinetic theory versus molecular dynamics simulations.

    PubMed

    Khalil, Nagi; Garzó, Vicente

    2014-04-28

    The homogeneous state of a binary mixture of smooth inelastic hard disks or spheres is analyzed. The mixture is driven by a thermostat composed by two terms: a stochastic force and a drag force proportional to the particle velocity. The combined action of both forces attempts to model the interaction of the mixture with a bath or surrounding fluid. The problem is studied by means of two independent and complementary routes. First, the Enskog kinetic equation with a Fokker-Planck term describing interactions of particles with thermostat is derived. Then, a scaling solution to the Enskog kinetic equation is proposed where the dependence of the scaled distributions φi of each species on the granular temperature occurs not only through the dimensionless velocity c = v/v0 (v0 being the thermal velocity) but also through the dimensionless driving force parameters. Approximate forms for φi are constructed by considering the leading order in a Sonine polynomial expansion. The ratio of kinetic temperatures T1/T2 and the fourth-degree velocity moments λ1 and λ2 (which measure non-Gaussian properties of φ1 and φ2, respectively) are explicitly determined as a function of the mass ratio, size ratio, composition, density, and coefficients of restitution. Second, to assess the reliability of the theoretical results, molecular dynamics simulations of a binary granular mixture of spheres are performed for two values of the coefficient of restitution (α = 0.9 and 0.8) and three different solid volume fractions (ϕ = 0.00785, 0.1, and 0.2). Comparison between kinetic theory and computer simulations for the temperature ratio shows excellent agreement, even for moderate densities and strong dissipation. In the case of the cumulants λ1 and λ2, good agreement is found for the lower densities although significant discrepancies between theory and simulation are observed with increasing density.

  8. Homogeneous states in driven granular mixtures: Enskog kinetic theory versus molecular dynamics simulations.

    PubMed

    Khalil, Nagi; Garzó, Vicente

    2014-04-28

    The homogeneous state of a binary mixture of smooth inelastic hard disks or spheres is analyzed. The mixture is driven by a thermostat composed by two terms: a stochastic force and a drag force proportional to the particle velocity. The combined action of both forces attempts to model the interaction of the mixture with a bath or surrounding fluid. The problem is studied by means of two independent and complementary routes. First, the Enskog kinetic equation with a Fokker-Planck term describing interactions of particles with thermostat is derived. Then, a scaling solution to the Enskog kinetic equation is proposed where the dependence of the scaled distributions φi of each species on the granular temperature occurs not only through the dimensionless velocity c = v/v0 (v0 being the thermal velocity) but also through the dimensionless driving force parameters. Approximate forms for φi are constructed by considering the leading order in a Sonine polynomial expansion. The ratio of kinetic temperatures T1/T2 and the fourth-degree velocity moments λ1 and λ2 (which measure non-Gaussian properties of φ1 and φ2, respectively) are explicitly determined as a function of the mass ratio, size ratio, composition, density, and coefficients of restitution. Second, to assess the reliability of the theoretical results, molecular dynamics simulations of a binary granular mixture of spheres are performed for two values of the coefficient of restitution (α = 0.9 and 0.8) and three different solid volume fractions (ϕ = 0.00785, 0.1, and 0.2). Comparison between kinetic theory and computer simulations for the temperature ratio shows excellent agreement, even for moderate densities and strong dissipation. In the case of the cumulants λ1 and λ2, good agreement is found for the lower densities although significant discrepancies between theory and simulation are observed with increasing density. PMID:24784304

  9. Molecular basis of HHQ biosynthesis: molecular dynamics simulations, enzyme kinetic and surface plasmon resonance studies

    PubMed Central

    2013-01-01

    Background PQS (PseudomonasQuinolone Signal) and its precursor HHQ are signal molecules of the P. aeruginosa quorum sensing system. They explicate their role in mammalian pathogenicity by binding to the receptor PqsR that induces virulence factor production and biofilm formation. The enzyme PqsD catalyses the biosynthesis of HHQ. Results Enzyme kinetic analysis and surface plasmon resonance (SPR) biosensor experiments were used to determine mechanism and substrate order of the biosynthesis. Comparative analysis led to the identification of domains involved in functionality of PqsD. A kinetic cycle was set up and molecular dynamics (MD) simulations were used to study the molecular bases of the kinetics of PqsD. Trajectory analysis, pocket volume measurements, binding energy estimations and decompositions ensured insights into the binding mode of the substrates anthraniloyl-CoA and β-ketodecanoic acid. Conclusions Enzyme kinetics and SPR experiments hint at a ping-pong mechanism for PqsD with ACoA as first substrate. Trajectory analysis of different PqsD complexes evidenced ligand-dependent induced-fit motions affecting the modified ACoA funnel access to the exposure of a secondary channel. A tunnel-network is formed in which Ser317 plays an important role by binding to both substrates. Mutagenesis experiments resulting in the inactive S317F mutant confirmed the importance of this residue. Two binding modes for β-ketodecanoic acid were identified with distinct catalytic mechanism preferences. PMID:23916145

  10. Simulation study on nitrogen vibrational kinetics in a single nanosecond pulse high voltage air discharge

    NASA Astrophysics Data System (ADS)

    Yang, Wei; Zhou, Qianhong; Dong, Zhiwei

    2016-05-01

    We report a simulation study on nitrogen vibrational kinetics N 2 ( X 1 Σg + , v = 0 - 12 ) in a single nanosecond pulse high voltage discharge in dry-air at a pressure of 100 Torr. Apart from the usual processes such as vibrational-vibrational exchange and vibrational-translational relaxation, the state-specific vibrational kinetics take into account the electronic-vibrational (E-V) process and chemical-vibrational process. The vibrational kinetics, coupled with electron Boltzmann equation solver, plasma chemical kinetics, and gas thermal balance are used to model the 100 ns discharge and its subsequent 10 ms afterglow. The self-consistent model shows good agreement with recent experimental results, with regard to time-resolved vibrational and translational temperature. According to the modeling results, The E-V mechanism has a small but non-negligible effect (about 2%) in rising of vibrational quanta in the early afterglow from 100 ns to 1μs. Another possible reason is the convective transport associated with the gas dynamic expansion in time delays around 1μs to 10 μs.

  11. Finite difference time domain method for calculating the band structure of a 2D photonic crystal and simulating the lensing effect

    NASA Astrophysics Data System (ADS)

    Rafiee Dastjerdi, S.; Ghanaatshoar, M.

    2013-08-01

    A finite difference time domain method based on regular Yee's algorithm in an orthogonal coordinate system is utilized to calculate the band structure of a two-dimensional square-lattice photonic crystal comprising dielectric cylinders in air background and to simulate the image formation of mentioned structure incorporating the perfectly matched layer boundary condition. By analyzing the photonic band diagram of this system, we find that the frequency region of effective negative refraction exists in the second band in near-infrared domain. In this case, electromagnetic wave propagates with a negative phase velocity and the evanescent waves can be supported to perform higher image resolution.

  12. Efficient Quantum Simulations of Metals within the Γ-Point Approximation: Application to Carbon and Inorganic 1D and 2D Materials.

    PubMed

    Ghorbani-Asl, Mahdi; Juarez-Mosqueda, Rosalba; Kuc, Agnieszka; Heine, Thomas

    2012-08-14

    Molecular dynamics simulations using quantum mechanics for the electronic system, i.e., within the Born-Oppenheimer or related Car-Parrinello approximation, became feasible and popular in recent years for very large systems. The most common setup for these simulations is the supercell method in conjunction with the Γ-point approximation. Here we provide a tool which is useful to choose the supercell of the considered system such that it makes it appear to have either an as large as possible band gap (optimized for Car-Parrinello setup) or the metallic character reflected at the Γ point (e.g., fold the Dirac point to the Γ point for graphene and carbon nanotubes) in order to monitor the metallic character in a trajectory. We address carbon nanotubes, graphene, and inorganic TS2 analogues with T = Re, Nb. We further provide a simple Hückel code, which allows checking the electronic states close to the Fermi level within the Γ-point approximation, and we test its predictions against the density-functional-based tight-binding approach.

  13. High-order continuum kinetic Vlasov-Poisson simulations of magnetized plasmas

    NASA Astrophysics Data System (ADS)

    Vogman, G. V.; Colella, P.; Shumlak, U.

    2014-10-01

    Continuum methods offer a high-fidelity means of simulating plasma kinetics as modeled by the Boltzmann-Maxwell equation system. These methods are advantageous because they can be cast in conservation law form, are not susceptible to noise, and can be implemented using high-order numerical methods. Thereby the methods can conserve mass, momentum, and energy to a high degree. A fourth-order accurate finite volume method has been developed to solve the continuum kinetic Vlasov-Poisson equation system in one spatial and two velocity dimensions. The method is validated in cartesian coordinates using the Dory-Guest-Harris instability, which is a special case of a perpendicularly-propagating kinetic electrostatic wave in a warm uniformly magnetized plasma. The instability dispersion relation, and its generalization to arbitrary distribution functions, are demonstrated to be well-suited benchmarks for continuum algorithms in higher-dimensional phase space. The numerical method has also been extended to two spatial dimensions, and has been implemented in cylindrical coordinates to simulate axisymmetric configurations such as a Z-pinch. This work was supported by the DOE SCGF fellowship, and grants from DOE ASCR and AFOSR.

  14. Explicit formulations of gas-kinetic flux solver for simulation of incompressible and compressible viscous flows

    NASA Astrophysics Data System (ADS)

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

    2015-11-01

    In this paper, a gas-kinetic flux solver (GKFS) is presented for the simulation of incompressible and compressible viscous flows. In this solver, the finite volume method is applied to discretize the Navier-Stokes equations. The inviscid and viscous fluxes at the interface are obtained simultaneously via the gas-kinetic scheme, which locally reconstruct the solution for the continuous Boltzmann equation. Different from the conventional gas-kinetic BGK scheme [1], a simple way is presented in this work to evaluate the non-equilibrium distribution function, which is calculated by the difference of equilibrium distribution functions at the cell interface and its surrounding points. As a consequence, explicit formulations for computing the conservative flow variables and fluxes are simply derived. In particular, three specific schemes are proposed and validated via several incompressible and compressible test examples. Numerical results show that all three schemes can provide accurate numerical results for incompressible flows. On the other hand, Scheme III is much more stable and consistent in simulation of compressible flows.

  15. Steering charge kinetics in photocatalysis: intersection of materials syntheses, characterization techniques and theoretical simulations.

    PubMed

    Bai, Song; Jiang, Jun; Zhang, Qun; Xiong, Yujie

    2015-05-21

    Charge kinetics is highly critical in determining the quantum efficiency of solar-to-chemical conversion in photocatalysis, and this includes, but is not limited to, the separation of photoexcited electron-hole pairs, utilization of plasmonic hot carriers and delivery of photo-induced charges to reaction sites, as well as activation of reactants by energized charges. In this review, we highlight the recent progress on probing and steering charge kinetics toward designing highly efficient photocatalysts and elucidate the fundamentals behind the combinative use of controlled synthesis, characterization techniques (with a focus on spectroscopic characterizations) and theoretical simulations in photocatalysis studies. We first introduce the principles of various processes associated with charge kinetics that account for or may affect photocatalysis, from which a set of parameters that are critical to photocatalyst design can be summarized. We then outline the design rules for photocatalyst structures and their corresponding synthetic approaches. The implementation of characterization techniques and theoretical simulations in different steps of photocatalysis, together with the associated fundamentals and working mechanisms, are also presented. Finally, we discuss the challenges and opportunities for photocatalysis research at this unique intersection as well as the potential impact on other research fields.

  16. Gyrokinetic and kinetic particle-in-cell simulations of guide-field reconnection

    NASA Astrophysics Data System (ADS)

    Munoz Sepulveda, Patricio Alejandro; Büchner, Jörg; Kilian, Patrick; Told, Daniel; Jenko, Frank

    2016-07-01

    Fully kinetic Particle-in-Cell (PIC) simulations of (strong) guide-field reconnection can be computationally very demanding, due to the intrinsic stability and accuracy conditions required by this numerical method. One convenient approach to circumvent this issue is using gyrokinetic theory, an approximation of the Vlasov-Maxwell equations for strongly magnetized plasmas that eliminates the fast gyromotion, and thus reduces the computational cost. Although previous works have started to compare the features of reconnection between both approaches, a complete understanding of the differences is far from being complete. This knowledge is essential to discern the limitations of the gyrokinetic simulations of magnetic reconnection when applied to scenarios with moderate guide fields, such as the Solar corona, in contrast to most of the fusion/laboratory plasmas. We extend a previous work by our group, focused in the differences in the macroscopic flows, by analyzing the heating processes and non-thermal features developed by reconnection between both plasma approximations. We relate these processes by identifying some high-frequency cross-streaming instabilities appearing only in the fully kinetic approach. We characterize the effects of these phenonema such as anisotropic electron heating, beam formation and turbulence under different parameter regimes. And finally, we identify the conditions under which these instabilities tends to become negligible in the fully kinetic model, and thus a comparison with gyrokinetic theory becomes more reliable.

  17. ETNA: equilibrium transitions network and Arrhenius equation for extracting folding kinetics from REMD simulations.

    PubMed

    Muff, S; Caflisch, A

    2009-03-12

    It is difficult to investigate folding kinetics by conventional atomistic simulations of proteins. The replica exchange molecular dynamics (REMD) simulation technique enhances conformational sampling at the expenses of reduced kinetic information, which in REMD is directly available only for very short time scales. Here, we propose a procedure for obtaining kinetic data from REMD by making use of the equilibrium transitions network (ETN) sampled at the temperature of interest. This information is supplemented by mean folding times extracted from ETNs at higher REMD temperatures and scaled according to the Arrhenius equation. The procedure is applied to a three-stranded antiparallel beta-sheet peptide which has a very heterogeneous denatured state with a broad entropic basin and several enthalpic traps. Despite the complexity of the system and the REMD exchange time of only 0.1 ns, the procedure is able to estimate folding times (ranging from about 0.1 micros at the melting temperature of 330 K to about 8 micros at 286 K) as well as transition times from individual non-native basins to the native state.

  18. Kinetic simulation of malate-aspartate and citrate-pyruvate shuttles in association with Krebs cycle.

    PubMed

    Korla, Kalyani; Vadlakonda, Lakshmipathi; Mitra, Chanchal K

    2015-01-01

    In the present work, we have kinetically simulated two mitochondrial shuttles, malate-aspartate shuttle (used for transferring reducing equivalents) and citrate-pyruvate shuttle (used for transferring carbon skeletons). However, the functions of these shuttles are not limited to the points mentioned above, and they can be used in different arrangements to meet different cellular requirements. Both the shuttles are intricately associated with Krebs cycle through the metabolites involved. The study of this system of shuttles and Krebs cycle explores the response of the system in different metabolic environments. Here, we have simulated these subsets individually and then combined them to study the interactions among them and to bring out the dynamics of these pathways in focus. Four antiports and a pyruvate pump were modelled along with the metabolic reactions on both sides of the inner mitochondrial membrane. Michaelis-Menten approach was extended for deriving rate equations of every component of the system. Kinetic simulation was carried out using ordinary differential equation solver in GNU Octave. It was observed that all the components attained steady state, sooner or later, depending on the system conditions. Progress curves and phase plots were plotted to understand the steady state behaviour of the metabolites involved. A comparative analysis between experimental and simulated data show fair agreement thus validating the usefulness and applicability of the model.

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

    NASA Technical Reports Server (NTRS)

    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.

  20. Studying the Unfolding Kinetics of Proteins under Pressure Using Long Molecular Dynamic Simulation Runs

    PubMed Central

    Chara, Osvaldo; Grigera, José Raúl

    2008-01-01

    The usefulness of computational methods such as molecular dynamics simulation has been extensively established for studying systems in equilibrium. Nevertheless, its application to complex non-equilibrium biological processes such as protein unfolding has been generally regarded as producing results which cannot be interpreted straightforwardly. In the present study, we present results for the kinetics of unfolding of apomyoglobin, based on the analysis of long simulation runs of this protein in solution at 3 kbar (1 atm = 1.01325, bar = 101 325 Pa). We hereby demonstrate that the analysis of the data collected within a simulated time span of 0.18 μs suffices for producing results, which coincide remarkably with the available unfolding kinetics experimental data. This not only validates molecular dynamics simulation as a valuable alternative for studying non-equilibrium processes, but also enables a detailed analysis of the actual structural mechanism which underlies the unfolding process of proteins under elusive denaturing conditions such as high pressure. PMID:19669536

  1. Origin of the Ion Foreshock in a Quasi-perpendicular Curved Collisionless Shock: Particles Trajectory Analysis in 2D PIC Simulations

    NASA Astrophysics Data System (ADS)

    Savoini, P.; Lembege, B.

    2015-12-01

    The ion foreshock located upstream of the Earth's shock wave is populated with ions having interacted with the shock, and then, reflected back with an high energy gain. Spacecrafts have clearly established the existence of two distinct populations in the quasi-perpendicular shock region (i.e. for 45° ≤ ΘBn ≤ 90°, where ΘBn is the angle between the shock normal and the upstream magnetic field) : (i) field-aligned ion beams or « FAB » characterized by a gyrotropic distribution, and (ii) gyro-phase bunched ions or « GPB » characterized by a NON gyrotropic distribution. One of the important unresolved problem is the exact origin of the particles contributing to these two populations. To our knowledge, it was the first time that full-particle simulations have been performed including self-consistently the shock front curvature and nonstationarity, and the time-of-flight effects. Our analysis evidences that these two backstreaming populations may be reflected by the front itself and can be differentiated both in terms of interaction time and trajectory within the shock front. In particular, simulations evidence that "GPB" population is characterized by a short interaction time (ΔTinter = 1 to 2 τci) while the "FAB" population corresponds to a much larger time range (from 1 τci to 10 τci), where tci is the upstream ion gyroperiod. Present individual ion trajectories evidence that "FAB" population shows a strong perpendicular drift at the shock front (i.e. strong dependence of the pitch angle to the perpendicular velocity) whereas the "GPB" population shows no perpendicular drift (i.e. its pitch angle is mainly driven by the parallel velocity). Such differences explain why the "FAB" population loses their gyro-phase coherency and become gyrotropic which is not the case for the "GPB". This important result was not expected and greatly simplifies the question of their origin.

  2. 3-D kinetics simulations of the NRU reactor using the DONJON code

    SciTech Connect

    Leung, T. C.; Atfield, M. D.; Koclas, J.

    2006-07-01

    The NRU reactor is highly heterogeneous, heavy-water cooled and moderated, with online refuelling capability. It is licensed to operate at a maximum power of 135 MW, with a peak thermal flux of approximately 4.0 x 10{sup 18} n.m{sup -2} . s{sup -1}. In support of the safe operation of NRU, three-dimensional kinetics calculations for reactor transients have been performed using the DONJON code. The code was initially designed to perform space-time kinetics calculations for the CANDU{sup R} power reactors. This paper describes how the DONJON code can be applied to perform neutronic simulations for the analysis of reactor transients in NRU, and presents calculation results for some transients. (authors)

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

    NASA Astrophysics Data System (ADS)

    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.

  4. Kinetic simulations and reduced modeling of longitudinal sideband instabilities in non-linear electron plasma waves

    SciTech Connect

    Brunner, S.; Berger, R. L.; Cohen, B. I.; Hausammann, L.; Valeo, E. J.

    2014-10-01

    Kinetic Vlasov simulations of one-dimensional finite amplitude Electron Plasma Waves are performed in a multi-wavelength long system. A systematic study of the most unstable linear sideband mode, in particular its growth rate γ and quasi- wavenumber δk, is carried out by scanning the amplitude and wavenumber of the initial wave. Simulation results are successfully compared against numerical and analytical solutions to the reduced model by Kruer et al. [Phys. Rev. Lett. 23, 838 (1969)] for the Trapped Particle Instability (TPI). A model recently suggested by Dodin et al. [Phys. Rev. Lett. 110, 215006 (2013)], which in addition to the TPI accounts for the so-called Negative Mass Instability because of a more detailed representation of the trapped particle dynamics, is also studied and compared with simulations.

  5. Development of a kinetic warhead hardware-in-the-loop simulation

    NASA Astrophysics Data System (ADS)

    Winters, Duane T.; Garcia, James C.; Neighoff, Todd M.; Hipp, Terry L.

    2001-08-01

    The Guidance System Evaluation Laboratory (GSEL) at the Johns Hopkins University Applied Physics Laboratory (JHU/APL) has developed a Hardware-in-the-Loop (HWIL) Kinetic Warhead (KW) test capability to support the STANDARD Missile-3 (SM-3) program. The capability is designed to assess KW functionality in the laboratory using complex IR scene stimulus for pre-flight testing and modeling validation. Key components are a 6-DOF body dynamics simulation computer, a Matra BAe IR scene rendering computer, and a BAe Systems resistive heater IR display. This paper examines some of the unique issues encountered in testing a strapdown IR seeker interceptor using a resistive heater display and their resulting impact on the design of 6-DOF simulation software and supporting test computer architecture. We discuss architecture and software implementation issues along with the complimentary use of high-fidelity all-digital and HWIL simulations to provide a broad test capability.

  6. Simulation of γ' Precipitation Kinetics in a Commercial Ni-Base Superalloy

    NASA Astrophysics Data System (ADS)

    Fahrmann, M. G.; Metzler, D. A.

    2016-09-01

    The ability to accurately simulate the precipitation kinetics of γ' and other strengthening phases in Ni-base superalloys is of great interest to industry. Several commercial simulation tools such as TC-PRISMA (Thermo-Calc, Sweden) and PanPrecipitation (Computherm, USA) have been made available in recent years. This paper reports the outcome of a validation study on wrought Ni-base superalloy HAYNES® 282® alloy for two scenarios of commercial interest: (1) the precipitation of γ' during continuous cooling, and (2) the precipitation of γ' during two-step aging. The simulation results are validated against experimental data. Any discrepancies are discussed in the context of the uncertainty in key material properties (such as interfacial energies), model assumptions, and experimental errors.

  7. Secondary Island Formation in Collisional and Collisionless Kinetic Simulations of Magnetic Reconnection

    SciTech Connect

    Daughton, W.; Roytershteyn, V.; Yin, L.; Albright, B. J.; Gary, S. P.; Karimabadi, H.; Bowers, Kevin J.

    2011-01-04

    The evolution of magnetic reconnection in large-scale systems often gives rise to extended current layers that are unstable to the formation of secondary magnetic islands. The role of these islands in the reconnection process and the conditions under which they form remains a subject of debate. In this work, we benchmark two different kinetic particle-in-cell codes to address the formation of secondary islands for several types of global boundary conditions. The influence on reconnection is examined for a range of conditions and collisionality limits. Although secondary islands are observed in all cases, their influence on reconnection may be different depending on the regime. In the collisional limit, the secondary islands play a key role in breaking away from the slow Sweet-Parker scaling and pushing the evolution towards small scales where kinetic effects can dominate. In the collisionless limit, fast reconnection can proceed in small systems (30x ion inertial scale) without producing any secondary islands. However, in large-scale systems the diffusion region forms extended current layers that are unstable to the formation of secondary islands, giving rise to a time-dependent reconnection process. These instabilities provide one possible mechanism for controlling the average length of the diffusion region in large systems. New results from Fokker-Planck kinetic simulations are used to examine the role of secondary islands in electron-positron plasmas for both collisional and kinetic parameter regimes. Simple physics arguments suggest the transition should occur when the resistive layers approach the inertial scale. These expectations are confirmed by simulations, which demonstrate the average rate remains fast in large systems and is accompanied by the continuous formation of secondary islands.

  8. Kinetic AGN feedback effects on cluster cool cores simulated using SPH

    NASA Astrophysics Data System (ADS)

    Barai, Paramita; Murante, Giuseppe; Borgani, Stefano; Gaspari, Massimo; Granato, Gian Luigi; Monaco, Pierluigi; Ragone-Figueroa, Cinthia

    2016-09-01

    We implement novel numerical models of AGN feedback in the SPH code GADGET-3, where the energy from a supermassive black hole (BH) is coupled to the surrounding gas in the kinetic form. Gas particles lying inside a bi-conical volume around the BH are imparted a one-time velocity (10 000 km s-1) increment. We perform hydrodynamical simulations of isolated cluster (total mass 1014 h-1 M⊙), which is initially evolved to form a dense cool core, having central T ≤ 106 K. A BH resides at the cluster centre, and ejects energy. The feedback-driven fast wind undergoes shock with the slower moving gas, which causes the imparted kinetic energy to be thermalized. Bipolar bubble-like outflows form propagating radially outward to a distance of a few 100 kpc. The radial profiles of median gas properties are influenced by BH feedback in the inner regions (r < 20-50 kpc). BH kinetic feedback, with a large value of the feedback efficiency, depletes the inner cool gas and reduces the hot gas content, such that the initial cool core of the cluster is heated up within a time 1.9 Gyr, whereby the core median temperature rises to above 107 K, and the central entropy flattens. Our implementation of BH thermal feedback (using the same efficiency as kinetic), within the star formation model, cannot do this heating, where the cool core remains. The inclusion of cold gas accretion in the simulations produces naturally a duty cycle of the AGN with a periodicity of 100 Myr.

  9. [Kinetic model of enhanced biological phosphorus removal with mixed acetic and propionic acids as carbon sources. (II): Process simulation].

    PubMed

    Zhang, Chao; Chen, Yin-Guang

    2013-03-01

    Two groups of sequencing batch reactors were used to study the metabolism substrate transformation of phosphorus-accumulating organisms (PAO) and glycogen-accumulating organisms (GAO) fed with mixed acetic and propionic acids. Seven stoichiometry parameters and 24 kinetic parameters were contained in the PAO and GAO kinetic model, and stoichiometry parameters were deduced from the stoichiometry models, while kinetic parameters were determined by experimental results. The kinetic model parameters of stoichiometry and kinetics were determined according the experiments and the literature. Subsequently, the substrate transformations of PAO and GAO were calculated by the Matlab software. The model curves matched the SBR experimental data well, indicating that the kinetic model based on SCFAs metabolism could be used to simulate PAO and GAO in anaerobic-aerobic conditions.

  10. Influence of Intrusive vs. Extrusive Magmatism on Venus' Tectonics and long-term Mantle Evolution: 2D and 3D Simulations

    NASA Astrophysics Data System (ADS)

    Tackley, P. J.

    2014-12-01

    Here we extend the numerical convection models of Venus models of [1], which included melting, magmatism, decaying heat-producing elements, core cooling, realistic temperature-dependent viscosity and either stagnant lid or episodic lithospheric overturn. In [1] it was found that for stagnant lid convection the dominant mode of heat loss is magmatic heat pipe, which requires massive magmatism and produces very thick, cold crust, inconsistent with observations. In contrast, episodic lid overturn interspersed by periods of quiescence effectively loses Venus's heat while giving lower rates of volcanism and a thinner crust. Calculations predict 5-8 overturn events over Venus's history, each lasting ˜150 Myr, initiating in one place and then spreading globally. Venus-like amplitudes of topography and geoid can be produced in either stagnant or episodic modes, with a viscosity profile that is Earth-like but shifted to higher values. Here we extend [1] by considering intrusive magmatism as an alternative to the purely extrusive magmatism previously assumed. Intrusive magmatism warms and weakens the crust, resulting in substantial surface deformation and a thinner crust. This is further enhanced by using a basaltic rheology for the crust instead of assuming the same rheological parameters as for the mantle. In some cases massive intrusive magmatism can even lead to episodic lithospheric overturn events without plastic yielding. Here we quantitatively analyse the resulting surface deformation and other signatures, and compare to observations in order to constrain the likely ratio of intrusive to extrusive magmatism. [1] Armann, M., and P. J. Tackley (2012), Simulating the thermochemical magmatic and tectonic evolution of Venus's mantle and lithosphere: Two-dimensional models, J. Geophys. Res., 117, E12003, doi:10.1029/2012JE004231.

  11. Intrusive Magmatism on Venus can lead to a weak crust and episodic overturn events: Spherical 2D and 3D Simulations

    NASA Astrophysics Data System (ADS)

    Tackley, Paul

    2015-04-01

    Here we extend the numerical convection models of Venus models of [1], which included melting, magmatism, decaying heat-producing elements, core cooling, realistic temperature-dependent viscosity and either stagnant lid or episodic lithospheric overturn. In [1] it was found that for stagnant lid convection the dominant mode of heat loss is magmatic heat pipe, which requires massive magmatism and produces very thick, cold crust, inconsistent with observations. In contrast, episodic lid overturn interspersed by periods of quiescence effectively loses Venus's heat while giving lower rates of volcanism and a thinner crust. Calculations predict 5-8 overturn events over Venus's history, each lasting ˜150 Myr, initiating in one place and then spreading globally. Venus-like amplitudes of topography and geoid can be produced in either stagnant or episodic modes, with a viscosity profile that is Earth-like but shifted to higher values. Here we extend [1] by considering intrusive magmatism as an alternative to the purely extrusive magmatism previously assumed. Intrusive magmatism warms and weakens the crust, resulting in substantial surface deformation and a thinner crust. This is further enhanced by using a basaltic rheology for the crust instead of assuming the same rheological parameters as for the mantle. In some cases massive intrusive magmatism can even lead to episodic lithospheric overturn events without plastic yielding. Here we quantitatively analyse the resulting surface deformation and other signatures, and compare to observations in order to constrain the likely ratio of intrusive to extrusive magmatism. [1] Armann, M., and P. J. Tackley (2012), Simulating the thermochemical magmatic and tectonic evolution of Venus's mantle and lithosphere: Two-dimensional models, J. Geophys. Res., 117, E12003, doi:10.1029/2012JE004231.

  12. Pitot survey of exhaust flow field of a 2-D scramjet nozzle at Mach 6 with air or freon and argon used for exhaust simulation

    NASA Technical Reports Server (NTRS)

    Monta, William J.

    1992-01-01

    A pitot-rake survey of the simulated exhaust of a half-span scramjet nozzle model was conducted in the Langley 20-Inch Mach 6 Tunnel to provide an additional data set for computational fluid dynamics (CFD) code comparisons. A wind-tunnel model was tested with a 26-tube pitot rake that could be manually positioned along the mid-semispan plane of the model. The model configuration had an external expansion surface of 20 degrees and an internal cowl expansion of 12 degrees; tests were also performed with a flow fence. Tests were conducted at a free-stream Reynolds number of approximately 6.5 x 10(exp 6) per foot and a model angle of attack of -0.75 degrees. The two exhaust gas mediums that were tested were air and a Freon 12-argon mixture. Each medium was tested at two jet total pressures at approximately 28 and 14 psia. This document presents the flow-field survey results in graphical as well as tabular form, and several observations concerning the results are discussed. The surveys reveal the major expected flow-field characteristics for each test configuration. For a 50-percent freon 12 and 50-percent argon mixture by volume (Fr-Ar), the exhaust jet pressures were slightly higher than those for air. The addition of a flow fence slightly raised the pitot pressure for the Fr-Ar mixture, but it produced little change for air. For the Fr-Ar exhaust, the plume was larger and the region between the shock wave and plume was smaller.

  13. Chemical kinetic simulation of kerosene combustion in an individual flame tube

    PubMed Central

    Zeng, Wen; Liang, Shuang; Li, Hai-xia; Ma, Hong-an

    2013-01-01

    The use of detailed chemical reaction mechanisms of kerosene is still very limited in analyzing the combustion process in the combustion chamber of the aircraft engine. In this work, a new reduced chemical kinetic mechanism for fuel n-decane, which selected as a surrogate fuel for kerosene, containing 210 elemental reactions (including 92 reversible reactions and 26 irreversible reactions) and 50 species was developed, and the ignition and combustion characteristics of this fuel in both shock tube and flat-flame burner were kinetic simulated using this reduced reaction mechanism. Moreover, the computed results were validated by experimental data. The calculated values of ignition delay times at pressures of 12, 50 bar and equivalence ratio is 1.0, 2.0, respectively, and the main reactants and main products mole fractions using this reduced reaction mechanism agree well with experimental data. The combustion processes in the individual flame tube of a heavy duty gas turbine combustor were simulated by coupling this reduced reaction mechanism of surrogate fuel n-decane and one step reaction mechanism of surrogate fuel C12H23 into the computational fluid dynamics software. It was found that this reduced reaction mechanism is shown clear advantages in simulating the ignition and combustion processes in the individual flame tube over the one step reaction mechanism. PMID:25685503

  14. Chemical kinetic simulation of kerosene combustion in an individual flame tube.

    PubMed

    Zeng, Wen; Liang, Shuang; Li, Hai-Xia; Ma, Hong-An

    2014-05-01

    The use of detailed chemical reaction mechanisms of kerosene is still very limited in analyzing the combustion process in the combustion chamber of the aircraft engine. In this work, a new reduced chemical kinetic mechanism for fuel n-decane, which selected as a surrogate fuel for kerosene, containing 210 elemental reactions (including 92 reversible reactions and 26 irreversible reactions) and 50 species was developed, and the ignition and combustion characteristics of this fuel in both shock tube and flat-flame burner were kinetic simulated using this reduced reaction mechanism. Moreover, the computed results were validated by experimental data. The calculated values of ignition delay times at pressures of 12, 50 bar and equivalence ratio is 1.0, 2.0, respectively, and the main reactants and main products mole fractions using this reduced reaction mechanism agree well with experimental data. The combustion processes in the individual flame tube of a heavy duty gas turbine combustor were simulated by coupling this reduced reaction mechanism of surrogate fuel n-decane and one step reaction mechanism of surrogate fuel C12H23 into the computational fluid dynamics software. It was found that this reduced reaction mechanism is shown clear advantages in simulating the ignition and combustion processes in the individual flame tube over the one step reaction mechanism. PMID:25685503

  15. Kinetic simulation of the sheath dynamics in the intermediate radio frequency regime

    NASA Astrophysics Data System (ADS)

    Shihab, M.; Elgendy, A. T.; Korolov, I.; Derzsi, A.; Schulze, J.; Eremin, D.; Mussenbrock, T.; Donkó, Z.; Brinkmann, R. P.

    2013-10-01

    The dynamics of temporally modulated plasma boundary sheaths is studied in the intermediate radio frequency regime where the applied radio frequency and the ion plasma frequency (or the reciprocal of the ion transit time) are comparable. Two fully kinetic simulation algorithms are employed and their results are compared. The first is a realization of the well-known particle-in-cell technique with Monte Carlo collisions and simulates the entire discharge, a planar radio frequency capacitively coupled plasma with an additional ionization source. The second code is based on the recently published scheme Ensemble-in-Spacetime (EST); it resolves only the sheath and requires the time-resolved voltage across and the ion flux into the sheath as input. Ion inertia causes a temporal asymmetry (hysteresis) of the charge-voltage relation; other ion transit time effects are also found. The two algorithms are in good agreement, both with respect to the spatial and temporal dynamics of the sheath and with respect to the ion energy distributions at the electrodes. It is concluded that the EST scheme may serve as an efficient post-processor for fluid or global simulations and for measurements: it can rapidly and accurately calculate ion distribution functions even when no genuine kinetic information is available.

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

    PubMed

    Neumann, Martin; Zoppi, Marco

    2002-03-01

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

  17. Monte Carlo simulations of protein amyloid formation reveal origin of sigmoidal aggregation kinetics.

    PubMed

    Linse, Björn; Linse, Sara

    2011-07-01

    Severe conditions and lack of cure for many amyloid diseases make it highly desired to understand the underlying principles of formation of fibrillar aggregates (amyloid). Here, amyloid formation from peptides was studied using Monte Carlo simulations. Systems of 20, 50, 100, 200 or 500 hexapeptides were simulated. Association kinetics were modeled equal for fibrillar and other (inter- and intra-peptide) contacts and assumed to be faster the lower the effective contact order, which represents the distance in space. Attempts to form contacts were thus accepted with higher probability the lower the effective contact order, whereby formation of new contacts next to preexisting ones is favored by shorter physical separation. Kinetic discrimination was invoked by using two different life-times for formed contacts. Contacts within amyloid fibrils were assumed to have on average longer life-time than other contacts. We find that the model produces fibrillation kinetics with a distinct lag phase, and that the fibrillar contacts need to dissociate on average 5-20 times slower than all other contacts for the fibrillar structure to dominate at equilibrium. Analysis of the species distribution along the aggregation process shows that no other intermediate is ever more populated than the dimer. Instead of a single nucleation event there is a concomitant increase in average aggregate size over the whole system, and the occurrence of multiple parallel processes makes the process more reproducible the larger the simulated system. The sigmoidal shape of the aggregation curves arises from cooperativity among multiple interactions within each pair of peptides in a fibril. A governing factor is the increasing probability as the aggregation process proceeds of neighboring reinforcing contacts. The results explain the very strong bias towards cross β-sheet fibrils in which the possibilities for cooperativity among interactions involving neighboring residues and the repetitive use of

  18. WFR-2D: an analytical model for PWAS-generated 2D ultrasonic guided wave propagation

    NASA Astrophysics Data System (ADS)

    Shen, Yanfeng; Giurgiutiu, Victor

    2014-03-01

    This paper presents WaveFormRevealer 2-D (WFR-2D), an analytical predictive tool for the simulation of 2-D ultrasonic guided wave propagation and interaction with damage. The design of structural health monitoring (SHM) systems and self-aware smart structures requires the exploration of a wide range of parameters to achieve best detection and quantification of certain types of damage. Such need for parameter exploration on sensor dimension, location, guided wave characteristics (mode type, frequency, wavelength, etc.) can be best satisfied with analytical models which are fast and efficient. The analytical model was constructed based on the exact 2-D Lamb wave solution using Bessel and Hankel functions. Damage effects were inserted in the model by considering the damage as a secondary wave source with complex-valued directivity scattering coefficients containing both amplitude and phase information from wave-damage interaction. The analytical procedure was coded with MATLAB, and a predictive simulation tool called WaveFormRevealer 2-D was developed. The wave-damage interaction coefficients (WDICs) were extracted from harmonic analysis of local finite element model (FEM) with artificial non-reflective boundaries (NRB). The WFR-2D analytical simulation results were compared and verified with full scale multiphysics finite element models and experiments with scanning laser vibrometer. First, Lamb wave propagation in a pristine aluminum plate was simulated with WFR-2D, compared with finite element results, and verified by experiments. Then, an inhomogeneity was machined into the plate to represent damage. Analytical modeling was carried out, and verified by finite element simulation and experiments. This paper finishes with conclusions and suggestions for future work.

  19. Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases

    SciTech Connect

    Abouelnasr, MKF; Smit, B

    2012-01-01

    The self- and collective-diffusion behaviors of adsorbed methane, helium, and isobutane in zeolite frameworks LTA, MFI, AFI, and SAS were examined at various concentrations using a range of molecular simulation techniques including Molecular Dynamics (MD), Monte Carlo (MC), Bennett-Chandler (BC), and kinetic Monte Carlo (kMC). This paper has three main results. (1) A novel model for the process of adsorbate movement between two large cages was created, allowing the formulation of a mixing rule for the re-crossing coefficient between two cages of unequal loading. The predictions from this mixing rule were found to agree quantitatively with explicit simulations. (2) A new approach to the dynamically corrected Transition State Theory method to analytically calculate self-diffusion properties was developed, explicitly accounting for nanoscale fluctuations in concentration. This approach was demonstrated to quantitatively agree with previous methods, but is uniquely suited to be adapted to a kMC simulation that can simulate the collective-diffusion behavior. (3) While at low and moderate loadings the self- and collective-diffusion behaviors in LTA are observed to coincide, at higher concentrations they diverge. A change in the adsorbate packing scheme was shown to cause this divergence, a trait which is replicated in a kMC simulation that explicitly models this behavior. These phenomena were further investigated for isobutane in zeolite MFI, where MD results showed a separation in self- and collective-diffusion behavior that was reproduced with kMC simulations.

  20. Influence of Intrusive vs. Extrusive Magmatism on Venus' Tectonics and long-term Mantle Evolution: 2D and 3D Simulations

    NASA Astrophysics Data System (ADS)

    Tackley, Paul

    2014-05-01

    magmatism as an alternative to the purely extrusive magmatism assumed in [1]. Intrusive magmatism warms and weakens the crust, resulting in substantial surface deformation and a thinner crust. This is further enhanced by using a basaltic rheology for the crust instead of assuming the same rheological parameters as for the mantle. Here we quantitatively analyse the resulting surface deformation and other signatures, and compare to observations in order to constrain the likely ratio of intrusive to extrusive magmatism. [1] Armann, M., and P. J. Tackley (2012), Simulating the thermochemical magmatic and tectonic evo- lution of Venus's mantle and lithosphere: Two-dimensional models, J. Geophys. Res., 117, E12003, doi:10.1029/2012JE004231.

  1. Method- and scheme-independent entropy production in turbulent kinetic simulations

    NASA Astrophysics Data System (ADS)

    Lesur, Maxime

    2016-03-01

    Numerical kinetic models of plasma turbulence require careful treatment of conserved quantities. In the collisionless limit, numerical dissipation can impact entropy in a non-controlled manner. In this paper, the impact of the error in entropy conservation is investigated. In a simulation of ion-acoustic turbulence, a large error (15 %) in entropy conservation is found. Surprisingly, this error is independent of the numerical method, scheme, or number of grid points. Adding a collision operator resolves this issue, but only if the collision frequency is large enough that it modifies the qualitative time evolution of observables, such as electric field amplitude, anomalous resistivity, or phase-space structures.

  2. Simulation of atomic diffusion in the Fcc NiAl system: A kinetic Monte Carlo study

    SciTech Connect

    Alfonso, Dominic R.; Tafen, De Nyago

    2015-04-28

    The atomic diffusion in fcc NiAl binary alloys was studied by kinetic Monte Carlo simulation. The environment dependent hopping barriers were computed using a pair interaction model whose parameters were fitted to relevant data derived from electronic structure calculations. Long time diffusivities were calculated and the effect of composition change on the tracer diffusion coefficients was analyzed. These results indicate that this variation has noticeable impact on the atomic diffusivities. A reduction in the mobility of both Ni and Al is demonstrated with increasing Al content. As a result, examination of the pair interaction between atoms was carried out for the purpose of understanding the predicted trends.

  3. Kinetic Simulation of Gold Nanorod Growth in Solution Based on Optical Spectra

    NASA Astrophysics Data System (ADS)

    Wang, Ying-ying; Li, Bo-xuan; Vdovic, Silvije; Wang, Xue-fei; Xia, An-dong

    2012-04-01

    By monitoring the time evolution of the optical absorption spectrum corresponding to dynamic information of aspect ratio (AR) and volume, we succeeded in following the growth kinetics of gold nanorods. The results indicate that the rods growth consists of two stages: seeds develop into rods with a fast AR increase and the rods grow big with constant AR. Here, a charge transfer model, involving positive charge transfer from Au(I) to seed and neutralization by electron from ascorbic acid, has been introduced to explain the autocatalysis mechanism of rod growth. The good agreement between the numerical simulation based on this model and experimental results supports the proposed mechanism.

  4. Kinetics of CH4 and CO2 hydrate dissociation and gas bubble evolution via MD simulation.

    PubMed

    Uddin, M; Coombe, D

    2014-03-20

    Molecular dynamics simulations of gas hydrate dissociation comparing the behavior of CH4 and CO2 hydrates are presented. These simulations were based on a structurally correct theoretical gas hydrate crystal, coexisting with water. The MD system was first initialized and stabilized via a thorough energy minimization, constant volume-temperature ensemble and constant volume-energy ensemble simulations before proceeding to constant pressure-temperature simulations for targeted dissociation pressure and temperature responses. Gas bubble evolution mechanisms are demonstrated as well as key investigative properties such as system volume, density, energy, mean square displacements of the guest molecules, radial distribution functions, H2O order parameter, and statistics of hydrogen bonds. These simulations have established the essential similarities between CH4 and CO2 hydrate dissociation. The limiting behaviors at lower temperature (no dissociation) and higher temperature (complete melting and formation of a gas bubble) have been illustrated for both hydrates. Due to the shift in the known hydrate stability curves between guest molecules caused by the choice of water model as noted by other authors, the intermediate behavior (e.g., 260 K) showed distinct differences however. Also, because of the more hydrogen-bonding capability of CO2 in water, as reflected in its molecular parameters, higher solubility of dissociated CO2 in water was observed with a consequence of a smaller size of gas bubble formation. Additionally, a novel method for analyzing hydrate dissociation based on H-bond breakage has been proposed and used to quantify the dissociation behaviors of both CH4 and CO2 hydrates. Activation energies Ea values from our MD studies were obtained and evaluated against several other published laboratory and MD values. Intrinsic rate constants were estimated and upscaled. A kinetic reaction model consistent with macroscale fitted kinetic models has been proposed to

  5. Subproton-scale Cascades in Solar Wind Turbulence: Driven Hybrid-kinetic Simulations

    NASA Astrophysics Data System (ADS)

    Cerri, S. S.; Califano, F.; Jenko, F.; Told, D.; Rincon, F.

    2016-05-01

    A long-lasting debate in space plasma physics concerns the nature of subproton-scale fluctuations in solar wind (SW) turbulence. Over the past decade, a series of theoretical and observational studies were presented in favor of either kinetic Alfvén wave (KAW) or whistler turbulence. Here, we investigate numerically the nature of the subproton-scale turbulent cascade for typical SW parameters by means of unprecedented high-resolution simulations of forced hybrid-kinetic turbulence in two real-space and three velocity-space dimensions. Our analysis suggests that small-scale turbulence in this model is dominated by KAWs at β ≳ 1 and by magnetosonic/whistler fluctuations at lower β. The spectral properties of the turbulence appear to be in good agreement with theoretical predictions. A tentative interpretation of this result in terms of relative changes in the damping rates of the different waves is also presented. Overall, the results raise interesting new questions about the properties and variability of subproton-scale turbulence in the SW, including its possible dependence on the plasma β, and call for detailed and extensive parametric explorations of driven kinetic turbulence in three dimensions.

  6. Kinetic Cooperativity, Loop Dynamics, and Allostery from NMR and MD simulations

    NASA Astrophysics Data System (ADS)

    Bruschweiler, Rafael

    The hallmark of glucokinase (GCK), which catalyzes the phosphorylation of glucose during glycolysis, is its kinetic cooperativity whose understanding at atomic detail has remained open since its discovery over 40 years ago. I will discuss how the origin of kinetic cooperativity is rooted in intramolecular protein dynamics using NMR relaxation data of 17 isoleucines distributed over all parts of GCK. Residues of glucose-free GCK located in the small domain display a distinct exchange behavior involving multiple conformers that are substantially populated, whereas in the glucose-bound form these dynamic processes are quenched. The conformational exchange process directly competes with the enzymatic turnover at physiological glucose concentrations, thereby generating the sigmoidal rate dependence that defines kinetic cooperativity. The flexible nature of protein loops and the timescales of their dynamics are critical for many biologically important events at the molecular level, such as protein interaction and recognition processes. Based on a library of proteins, rules about loop dynamics in terms of amplitude and timescales can be derived using molecular dynamics (MD) simulations and NMR data. These rules have been implemented in the new web server ToeLoop (for Timescales Of Every Loop) that permits the prediction of loop dynamics based on an average 3D protein structure (http://spin.ccic.ohio-state.edu/index.php/loop/index).

  7. In Vitro Assembly Kinetics of Cytoplasmic Intermediate Filaments: A Correlative Monte Carlo Simulation Study

    PubMed Central

    Mücke, Norbert; Winheim, Stefan; Merlitz, Holger; Buchholz, Jan; Langowski, Jörg; Herrmann, Harald

    2016-01-01

    Intermediate filament (IF) elongation proceeds via full-width “mini-filaments”, referred to as “unit-length” filaments (ULFs), which instantaneously form by lateral association of extended coiled-coil complexes after assembly is initiated. In a comparatively much slower process, ULFs longitudinally interact end-to-end with other ULFs to form short filaments, which further anneal with ULFs and with each other to increasingly longer filaments. This assembly concept was derived from time-lapse electron and atomic force microscopy data. We previously have quantitatively verified this concept through the generation of time-dependent filament length-profiles and an analytical model that describes assembly kinetics well for about the first ten minutes. In this time frame, filaments are shorter than one persistence length, i.e. ~1 μm, and thus filaments were treated as stiff rods associating via their ends. However, when filaments grow several μm in length over hours, their flexibility becomes a significant factor for the kinetics of the longitudinal annealing process. Incorporating now additional filament length distributions that we have recorded after extended assembly times by total internal reflection fluorescence microscopy (TIRFM), we developed a Monte Carlo simulation procedure that accurately describes the underlying assembly kinetics for large time scales. PMID:27304995

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

    PubMed

    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. PMID:27391254

  9. [Kinetic characteristics of Cd2+ desorption in minerals and soils under simulated acid rain].

    PubMed

    Wang, Dai-chang; Jiang, Xin; Bian, Yong-rong; Gao, Hong-jian; Jiao, Wen-tao

    2004-07-01

    The kinetic characteristics of Cd2+ desorption in minerals and soils under simulated acid rain were studied by using the flow-stirred method. It showed that Cd2+ desorption could be described by first-order kinetics. Percents of desorption amounts of Cd2+ calculated were 70%-100% in red soil and goethite, and 25%-50% in latosols and kaolinite. Parabolic diffusion could describe Cd2+ desorption kinetics in latosols and not suitable for red soil and goethite and kaolinite. Cd2+ desorption, regarded as a heterogeneous diffusion in minerals and soils, could be fitted by Elovich equation more than Parabolic diffusion and two-constant equation. Cd2+ desorption could be divided into fast reaction and slow reaction. Except for latosols, fast reaction would be over during 60 min and be close to quasi-equilibrium. Adsorption forms of Cd2+ in soil surface could be exchangeable and specific. Fast reaction was relative to easily desorbed Cd2+. The affinity of edge hydroxyl to Cd2+ would lead to the difference of Cd2+ desorption rate and amounts. Increase of pH value in effluent indicated H+ consumption in the processes of Cd2+ desorption.

  10. Optimal estimation of dynamically consistent kinematics and kinetics for forward dynamic simulation of gait.

    PubMed

    Remy, C David; Thelen, Darryl G

    2009-03-01

    Forward dynamic simulation provides a powerful framework for characterizing internal loads and for predicting changes in movement due to injury, impairment or surgical intervention. However, the computational challenge of generating simulations has greatly limited the use and application of forward dynamic models for simulating human gait. In this study, we introduce an optimal estimation approach to efficiently solve for generalized accelerations that satisfy the overall equations of motion and best agree with measured kinematics and ground reaction forces. The estimated accelerations are numerically integrated to enforce dynamic consistency over time, resulting in a forward dynamic simulation. Numerical optimization is then used to determine a set of initial generalized coordinates and speeds that produce a simulation that is most consistent with the measured motion over a full cycle of gait. The proposed method was evaluated with synthetically created kinematics and force plate data in which both random noise and bias errors were introduced. We also applied the method to experimental gait data collected from five young healthy adults walking at a preferred speed. We show that the proposed residual elimination algorithm (REA) converges to an accurate solution, reduces the detrimental effects of kinematic measurement errors on joint moments, and eliminates the need for residual forces that arise in standard inverse dynamics. The greatest improvements in joint kinetics were observed proximally, with the algorithm reducing joint moment errors due to marker noise by over 20% at the hip and over 50% at the low back. Simulated joint angles were generally within 1 deg of recorded values when REA was used to generate a simulation from experimental gait data. REA can thus be used as a basis for generating accurate simulations of subject-specific gait dynamics.

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

    PubMed

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

    2016-04-20

    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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-04-01

    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.

  13. Photoelectric Franck-Hertz experiment and its kinetic analysis by Monte Carlo simulation.

    PubMed

    Magyar, Péter; Korolov, Ihor; Donkó, Zoltán

    2012-05-01

    The electrical characteristics of a photoelectric Franck-Hertz cell are measured in argon gas over a wide range of pressure, covering conditions where elastic collisions play an important role, as well as conditions where ionization becomes significant. Photoelectron pulses are induced by the fourth harmonic UV light of a diode-pumped Nd:YAG laser. The electron kinetics, which is far more complex compared to the naive picture of the Franck-Hertz experiment, is analyzed via Monte Carlo simulation. The computations provide the electrical characteristics of the cell, the energy and velocity distribution functions, and the transport parameters of the electrons, as well as the rate coefficients of different elementary processes. A good agreement is obtained between the cell's measured and calculated electrical characteristics, the peculiarities of which are understood by the simulation studies.

  14. Massively parallel kinetic Monte Carlo simulations of charge carrier transport in organic semiconductors

    NASA Astrophysics Data System (ADS)

    van der Kaap, N. J.; Koster, L. J. A.

    2016-02-01

    A parallel, lattice based Kinetic Monte Carlo simulation is developed that runs on a GPGPU board and includes Coulomb like particle-particle interactions. The performance of this computationally expensive problem is improved by modifying the interaction potential due to nearby particle moves, instead of fully recalculating it. This modification is achieved by adding dipole correction terms that represent the particle move. Exact evaluation of these terms is guaranteed by representing all interactions as 32-bit floating numbers, where only the integers between -222 and 222 are used. We validate our method by modelling the charge transport in disordered organic semiconductors, including Coulomb interactions between charges. Performance is mainly governed by the particle density in the simulation volume, and improves for increasing densities. Our method allows calculations on large volumes including particle-particle interactions, which is important in the field of organic semiconductors.

  15. Protein conformational plasticity and complex ligand-binding kinetics explored by atomistic simulations and Markov models

    PubMed Central

    Plattner, Nuria; Noé, Frank

    2015-01-01

    Understanding the structural mechanisms of protein–ligand binding and their dependence on protein sequence and conformation is of fundamental importance for biomedical research. Here we investigate the interplay of conformational change and ligand-binding kinetics for the serine protease Trypsin and its competitive inhibitor Benzamidine with an extensive set of 150 μs molecular dynamics simulation data, analysed using a Markov state model. Seven metastable conformations with different binding pocket structures are found that interconvert at timescales of tens of microseconds. These conformations differ in their substrate-binding affinities and binding/dissociation rates. For each metastable state, corresponding solved structures of Trypsin mutants or similar serine proteases are contained in the protein data bank. Thus, our wild-type simulations explore a space of conformations that can be individually stabilized by adding ligands or making suitable changes in protein sequence. These findings provide direct evidence of conformational plasticity in receptors. PMID:26134632

  16. 3D Kinetic Simulation of Plasma Jet Penetration in Magnetic Field

    NASA Astrophysics Data System (ADS)

    Galkin, Sergei A.; Bogatu, I. N.; Kim, J. S.

    2009-11-01

    A high velocity plasmoid penetration through a magnetic barrier is a problem of a great experimental and theoretical interest. Our LSP PIC code 3D fully kinetic numerical simulations of high density (10^16 cm-3) high velocity (30-140 km/sec) plasma jet/bullet, penetrating through the transversal magnetic field, demonstrate three different regimes: reflection by field, penetration by magnetic field expulsion and penetration by magnetic self-polarization. The behavior depends on plasma jet parameters and its composition: hydrogen, carbon (A=12) and C60-fullerene (A=720) plasmas were investigated. The 3D simulation of two plasmoid head-on injections along uniform magnetic field lines is analyzed. Mini rail plasma gun (accelerator) modeling is also presented and discussed.

  17. Homogeneous states in driven granular mixtures: Enskog kinetic theory versus molecular dynamics simulations

    SciTech Connect

    Khalil, Nagi Garzó, Vicente

    2014-04-28

    The homogeneous state of a binary mixture of smooth inelastic hard disks or spheres is analyzed. The mixture is driven by a thermostat composed by two terms: a stochastic force and a drag force proportional to the particle velocity. The combined action of both forces attempts to model the interaction of the mixture with a bath or surrounding fluid. The problem is studied by means of two independent and complementary routes. First, the Enskog kinetic equation with a Fokker-Planck term describing interactions of particles with thermostat is derived. Then, a scaling solution to the Enskog kinetic equation is proposed where the dependence of the scaled distributions φ{sub i} of each species on the granular temperature occurs not only through the dimensionless velocity c = v/v{sub 0} (v{sub 0} being the thermal velocity) but also through the dimensionless driving force parameters. Approximate forms for φ{sub i} are constructed by considering the leading order in a Sonine polynomial expansion. The ratio of kinetic temperatures T{sub 1}/T{sub 2} and the fourth-degree velocity moments λ{sub 1} and λ{sub 2} (which measure non-Gaussian properties of φ{sub 1} and φ{sub 2}, respectively) are explicitly determined as a function of the mass ratio, size ratio, composition, density, and coefficients of restitution. Second, to assess the reliability of the theoretical results, molecular dynamics simulations of a binary granular mixture of spheres are performed for two values of the coefficient of restitution (α = 0.9 and 0.8) and three different solid volume fractions (ϕ = 0.00785, 0.1, and 0.2). Comparison between kinetic theory and computer simulations for the temperature ratio shows excellent agreement, even for moderate densities and strong dissipation. In the case of the cumulants λ{sub 1} and λ{sub 2}, good agreement is found for the lower densities although significant discrepancies between theory and simulation are observed with increasing density.

  18. Secondary reconnection, energisation and turbulence in dipolarisation fronts: results of a 3D kinetic simulation campaign

    NASA Astrophysics Data System (ADS)

    Lapenta, Giovanni; Goldman, Martin; Newman, David; olshevskyi, Vyacheslav; Markidis, Stefano

    2016-04-01

    Dipolarization fronts (DF) are formed by reconnection outflows interacting with the pre-existing environment. These regions are host of important energy exchanges [1], particle acceleration [2] and a complex structure and evolution [3]. Our recent work has investigated these regions via fully kinetic 3D simulations [4]. As reported recently on Nature Physics [3], based on 3D fully kinetic simulations started with a well defined x-line, we observe that in the DF reconnection transitions towards a more chaotic regime. In the fronts an instability devel- ops caused by the local gradients of the density and by the unfavourable acceleration and field line curvature. The consequence is the break up of the fronts in a fashion similar to the classical fluid Rayleigh-Taylor instability with the formation of "fingers" of plasma and embedded magnetic fields. These fingers interact and produce secondary reconnection sites. We present several different diagnostics that prove the existence of these secondary reconnection sites. Each site is surrounded by its own electron diffusion region. At the fronts the ions are generally not magnetized and considerable ion slippage is present. The discovery we present is that electrons are also slipping, forming localized diffusion regions near secondary reconnection sites [1]. The consequence of this discovery is twofold. First, the instability in the fronts has strong energetic implications. We observe that the energy transfer locally is very strong, an order of magnitude stronger than in the "X" line. However, this energy transfer is of both signs as it is natural for a wavy rippling with regions of magnetic to kinetic and regions of kinetic to magnetic energy conversion. Second, and most important for this session, is that MMS should not limit the search for electron diffusion regions to the location marked with X in all reconnection cartoons. Our simulations predict more numerous and perhaps more easily measurable electron diffusion

  19. Ultrafast 2D IR microscopy

    PubMed Central

    Baiz, Carlos R.; Schach, Denise; Tokmakoff, Andrei

    2014-01-01

    We describe a microscope for measuring two-dimensional infrared (2D IR) spectra of heterogeneous samples with μm-scale spatial resolution, sub-picosecond time resolution, and the molecular structure information of 2D IR, enabling the measurement of vibrational dynamics through correlations in frequency, time, and space. The setup is based on a fully collinear “one beam” geometry in which all pulses propagate along the same optics. Polarization, chopping, and phase cycling are used to isolate the 2D IR signals of interest. In addition, we demonstrate the use of vibrational lifetime as a contrast agent for imaging microscopic variations in molecular environments. PMID:25089490

  20. Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations.

    PubMed

    Basconi, Joseph E; Shirts, Michael R

    2013-07-01

    Temperature control algorithms in molecular dynamics (MD) simulations are necessary to study isothermal systems. However, these thermostatting algorithms alter the velocities of the particles and thus modify the dynamics of the system with respect to the microcanonical ensemble, which could potentially lead to thermostat-dependent dynamical artifacts. In this study, we investigate how six well-established thermostat algorithms applied with different coupling strengths and to different degrees of freedom affect the dynamics of various molecular systems. We consider dynamic processes occurring on different times scales by measuring translational and rotational self-diffusion as well as the shear viscosity of water, diffusion of a small molecule solvated in water, and diffusion and the dynamic structure factor of a polymer chain in water. All of these properties are significantly dampened by thermostat algorithms which randomize particle velocities, such as the Andersen thermostat and Langevin dynamics, when strong coupling is used. For the solvated small molecule and polymer, these dampening effects are reduced somewhat if the thermostats are applied to the solvent alone, such that the solute's temperature is maintained only through thermal contact with solvent particles. Algorithms which operate by scaling the velocities, such as the Berendsen thermostat, the stochastic velocity rescaling approach of Bussi and co-workers, and the Nosé-Hoover thermostat, yield transport properties that are statistically indistinguishable from those of the microcanonical ensemble, provided they are applied globally, i.e. coupled to the system's kinetic energy. When coupled to local kinetic energies, a velocity scaling thermostat can have dampening effects comparable to a velocity randomizing method, as we observe when a massive Nose-Hoover coupling scheme is used to simulate water. Correct dynamical properties, at least those studied in this paper, are obtained with the Berendsen

  1. Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions

    NASA Astrophysics Data System (ADS)

    Nielsen, Jens; d'Avezac, Mayeul; Hetherington, James; Stamatakis, Michail

    2013-12-01

    Ab initio kinetic Monte Carlo (KMC) simulations have been successfully applied for over two decades to elucidate the underlying physico-chemical phenomena on the surfaces of heterogeneous catalysts. These simulations necessitate detailed knowledge of the kinetics of elementary reactions constituting the reaction mechanism, and the energetics of the species participating in the chemistry. The information about the energetics is encoded in the formation energies of gas and surface-bound species, and the lateral interactions between adsorbates on the catalytic surface, which can be modeled at different levels of detail. The majority of previous works accounted for only pairwise-additive first nearest-neighbor interactions. More recently, cluster-expansion Hamiltonians incorporating long-range interactions and many-body terms have been used for detailed estimations of catalytic rate [C. Wu, D. J. Schmidt, C. Wolverton, and W. F. Schneider, J. Catal. 286, 88 (2012)]. In view of the increasing interest in accurate predictions of catalytic performance, there is a need for general-purpose KMC approaches incorporating detailed cluster expansion models for the adlayer energetics. We have addressed this need by building on the previously introduced graph-theoretical KMC framework, and we have developed Zacros, a FORTRAN2003 KMC package for simulating catalytic chemistries. To tackle the high computational cost in the presence of long-range interactions we introduce parallelization with OpenMP. We further benchmark our framework by simulating a KMC analogue of the NO oxidation system established by Schneider and co-workers [J. Catal. 286, 88 (2012)]. We show that taking into account only first nearest-neighbor interactions may lead to large errors in the prediction of the catalytic rate, whereas for accurate estimates thereof, one needs to include long-range terms in the cluster expansion.

  2. Binding kinetics of membrane-anchored receptors and ligands: Molecular dynamics simulations and theory

    NASA Astrophysics Data System (ADS)

    Hu, Jinglei; Xu, Guang-Kui; Lipowsky, Reinhard; Weikl, Thomas R.

    2015-12-01

    The adhesion of biological membranes is mediated by the binding of membrane-anchored receptor and ligand proteins. Central questions are how the binding kinetics of these proteins is affected by the membranes and by the membrane anchoring of the proteins. In this article, we (i) present detailed data for the binding of membrane-anchored proteins from coarse-grained molecular dynamics simulations and (ii) provide a theory that describes how the binding kinetics depends on the average separation and thermal roughness of the adhering membranes and on the anchoring, lengths, and length variations of the proteins. An important element of our theory is the tilt of bound receptor-ligand complexes and transition-state complexes relative to the membrane normals. This tilt results from an interplay of the anchoring energy and rotational entropy of the complexes and facilitates the formation of receptor-ligand bonds at membrane separations smaller than the preferred separation for binding. In our simulations, we have considered both lipid-anchored and transmembrane receptor and ligand proteins. We find that the binding equilibrium constant and binding on-rate constant of lipid-anchored proteins are considerably smaller than the binding constant and on-rate constant of rigid transmembrane proteins with identical binding domains.

  3. Simulation Study of the Contribution of Oligomer/Oligomer Binding to Capsid Assembly Kinetics

    PubMed Central

    Zhang, Tiequan; Schwartz, Russell

    2006-01-01

    The process by which hundreds of identical capsid proteins self-assemble into icosahedral structures is complex and poorly understood. Establishing constraints on the assembly pathways is crucial to building reliable theoretical models. For example, it is currently an open question to what degree overall assembly kinetics are dominated by one or a few most efficient pathways versus the enormous number theoretically possible. The importance of this question, however, is often overlooked due to the difficulties of addressing it in either theoretical or experimental practice. We apply a computer model based on a discrete-event simulation method to evaluate the contributions of nondominant pathways to overall assembly kinetics. This is accomplished by comparing two possible assembly models: one allowing growth to proceed only by the accretion of individual assembly subunits and the other allowing the binding of sterically compatible assembly intermediates any sizes. Simulations show that the two models perform almost identically under low binding rate conditions, where growth is strongly nucleation-limited, but sharply diverge under conditions of higher association rates or coat protein concentrations. The results suggest the importance of identifying the actual binding pattern if one is to build reliable models of capsid assembly or other complex self-assembly processes. PMID:16214864

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

    SciTech Connect

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

    2015-09-15

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

  5. Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations.

    PubMed

    Huang, Jing; Buchowiecki, Marcin; Nagy, Tibor; Vaníček, Jiří; Meuwly, Markus

    2014-01-01

    The primary H/D kinetic isotope effect on the intramolecular proton transfer in malonaldehyde is determined from quantum instanton path integral Monte Carlo simulations on a fully dimensional and validated potential energy surface for temperatures between 250 and 1500 K. Our calculations, based on thermodynamic integration with respect to the mass of the transferring particle, are significantly accelerated by the direct evaluation of the kinetic isotope effect instead of computing it as a ratio of two rate constants. At room temperature, the KIE from the present simulations is 5.2 ± 0.4. The KIE is found to vary considerably as a function of temperature and the low-T behaviour is dominated by the fact that the free energy derivative in the reactant state increases more rapidly than in the transition state. Detailed analysis of the various contributions to the quantum rate constant together with estimates for rates from conventional transition state theory and from periodic orbit theory suggest that the KIE in malonaldehyde is dominated by zero point energy effects and that tunneling plays a minor role at room temperature.

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

    NASA Technical Reports Server (NTRS)

    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.

  7. A Computer Generated Reduced Iso-Octane Chemical Kinetic Mechanism Applied to Simulation of HCCI Combustion

    SciTech Connect

    Aceves, S M; Martinez-Frias, J; Flowers, D; Smith, J R; Dibble, R; Chen, J Y

    2002-08-12

    This paper shows how a computer can systematically remove non-essential chemical reactions from a large chemical kinetic mechanism. The computer removes the reactions based upon a single solution using a detailed mechanism. The resulting reduced chemical mechanism produces similar numerical predictions significantly faster than predictions that use the detailed mechanism. Specifically, a reduced chemical kinetics mechanism for iso-octane has been derived from a detailed mechanism by eliminating unimportant reaction steps and species. The reduced mechanism has been developed for the specific purpose of fast and accurate prediction of ignition timing in an HCCI engine. The reduced mechanism contains 199 species and 383 reactions, while the detailed mechanism contains 859 species and 3606 reactions. Both mechanisms have been used in numerical simulation of HCCI combustion. The simulations show that the reduced mechanism predicts pressure traces and heat release with good accuracy, similar to the accuracy obtained with the detailed mechanism. As may be expected, emissions of hydrocarbon and carbon monoxide are not as well predicted with the reduced mechanism as with the detailed mechanism, since the reduced mechanism was targeted for predicting HCCI ignition and not HC and CO emissions. Considering that the reduced mechanism requires about 25 times less computational time than the detailed mechanism (2 hours vs. 2 days), the ability to automatically generate a problem specific reduced mechanism is an important new tool for combustion research in general.

  8. Fast, Kinetically self-consistent simulation of RF modulated plasma boundary sheaths

    NASA Astrophysics Data System (ADS)

    Shihab, Mohammed; Brinkmann, Ralf Peter

    2012-10-01

    A mathematical model is presented which enables the efficent, kinetically self-consistent simulation of RF modulated plasma boundary sheaths in all technically relevant discharge regimes. 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 a point deep in the bulk and a periodically modulated sheath voltage or sheath charge. 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). Three modules are called in a sequence: a Monte Carlo module, a harmonic analysis module, and a field module. 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 drastic reduction of the computational effort compared with PIC calculations is achieved. As a first application of the new model, the influence of ion inertia on the dynamics of a collisionless sheath is studied and a comparison of the simulated ion energy distribution with published analytical solutions is performed.

  9. Kinetic Structures of Quasi-Perpendicular Shocks in Global Particle-in-Cell Simulations

    NASA Astrophysics Data System (ADS)

    Peng, I. B.; Markidis, S.; Laure, E.; Johlander, A.; Vaivads, A.; Khotyaintsev, Y. V.; Pierre, H.; Lapenta, G.

    2015-12-01

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

  10. Binding kinetics of membrane-anchored receptors and ligands: Molecular dynamics simulations and theory.

    PubMed

    Hu, Jinglei; Xu, Guang-Kui; Lipowsky, Reinhard; Weikl, Thomas R

    2015-12-28

    The adhesion of biological membranes is mediated by the binding of membrane-anchored receptor and ligand proteins. Central questions are how the binding kinetics of these proteins is affected by the membranes and by the membrane anchoring of the proteins. In this article, we (i) present detailed data for th