Science.gov

Sample records for 2d kinetic simulations

  1. 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.

  2. 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.

  3. Simulation of Yeast Cooperation in 2D.

    PubMed

    Wang, M; Huang, Y; Wu, Z

    2016-03-01

    Evolution of cooperation has been an active research area in evolutionary biology in decades. An important type of cooperation is developed from group selection, when individuals form spatial groups to prevent them from foreign invasions. In this paper, we study the evolution of cooperation in a mixed population of cooperating and cheating yeast strains in 2D with the interactions among the yeast cells restricted to their small neighborhoods. We conduct a computer simulation based on a game theoretic model and show that cooperation is increased when the interactions are spatially restricted, whether the game is of a prisoner's dilemma, snow drifting, or mutual benefit type. We study the evolution of homogeneous groups of cooperators or cheaters and describe the conditions for them to sustain or expand in an opponent population. We show that under certain spatial restrictions, cooperator groups are able to sustain and expand as group sizes become large, while cheater groups fail to expand and keep them from collapse. PMID:26988702

  4. 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.

  5. 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.

  6. A discrete simulation of 2-D fluid flow on TERASYS

    SciTech Connect

    Mullins, P.G.; Krolak, P.D.

    1995-12-01

    A discrete simulation of two-dimensional (2-D) fluid flow, on a recently designed novel architecture called TERASYS is presented. The simulation uses a cellular automaton approach, implemented in a new language called data-parallel bit C (dbC). A performance comparison between our implementation on TERASYS and an implementation on the Connection Machine is discussed. We comment briefly on the suitability of the TERASYS system for modeling fluid flow using cellular automata.

  7. 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

  8. Lattice kinetic simulation of nonisothermal magnetohydrodynamics.

    PubMed

    Chatterjee, Dipankar; Amiroudine, Sakir

    2010-06-01

    In this paper, a lattice kinetic algorithm is presented to simulate nonisothermal magnetohydrodynamics in the low-Mach number incompressible limit. The flow and thermal fields are described by two separate distribution functions through respective scalar kinetic equations and the magnetic field is governed by a vector distribution function through a vector kinetic equation. The distribution functions are only coupled via the macroscopic density, momentum, magnetic field, and temperature computed at the lattice points. The novelty of the work is the computation of the thermal field in conjunction with the hydromagnetic fields in the lattice Boltzmann framework. A 9-bit two-dimensional (2D) lattice scheme is used for the numerical computation of the hydrodynamic and thermal fields, whereas the magnetic field is simulated in a 5-bit 2D lattice. Simulation of Hartmann flow in a channel provides excellent agreement with corresponding analytical results. PMID:20866540

  9. 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.

  10. 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.

  11. Multiscale simulation of 2D elastic wave propagation

    NASA Astrophysics Data System (ADS)

    Zhang, Wensheng; Zheng, Hui

    2016-06-01

    In this paper, we develop the multiscale method for simulation of elastic wave propagation. Based on the first-order velocity-stress hyperbolic form of 2D elastic wave equation, the particle velocities are solved first ona coarse grid by the finite volume method. Then the stress tensor is solved by using the multiscale basis functions which can represent the fine-scale variation of the wavefield on the coarse grid. The basis functions are computed by solving a local problem with the finite element method. The theoretical formulae and description of the multiscale method for elastic wave equation are given in more detail. The numerical computations for an inhomogeneous model with random scatter are completed. The results show the effectiveness of the multiscale method.

  12. 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.

  13. 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.

  14. Interrogating Fiber Formation Kinetics with Automated 2D-IR Spectroscopy

    NASA Astrophysics Data System (ADS)

    Strasfeld, David B.; Ling, Yun L.; Shim, Sang-Hee; Zanni, Martin T.

    A new method for collecting 2D-IR spectra that utilizes both a pump-probe beam geometry and a mid-IR pulse shaper is used to gain a fuller understanding of fiber formation in the human islet amyloid polypeptide (hIAPP). We extract structural kinetics in order to better understand aggregation in hIAPP, the protein component of the amyloid fibers found to inhibit insulin production in type II diabetes patients.

  15. 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)

  16. 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

  17. 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.

  18. 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

  19. Phase Transitions in Quasi-2D Plasma-Dust Systems: Simulations and Experiments

    NASA Astrophysics Data System (ADS)

    Petrov, Oleg; Vasiliev, Mikhail; Statsenko, Konstantin; Koss, Xeniya; Vasilieva, Elena; Myasnikov, Maxim; Lisin, Evgeny

    2015-11-01

    A nature of phase transition in quasi-2D dusty plasma structures was studied and the influence of the quasi-2D cluster size (a number of particles in it) on the features of the phase transition was investigated. Experiments and numerical simulation was conducted for the systems consisting of small (~ 10) and large (~ 103) number of particles. To investigate the phase state of the system with 7, 18 and 100 particles observed in numerical and laboratory experiments, we used the method based on analysis of dynamic entropy. Numerical modeling of small systems was conducted by the Langevin molecular dynamic method with the Langevin force, responsible for the stochastic nature of the motion of particles with a given kinetic temperature. Phase state of systems with the number of elements in the order of 103, was studied using the methods of statistical thermodynamics. Here we present new results of an experimental study of the change of translational and orientational order and topological defects, and the pair interactions at 2D melting of dust cluster in rf discharge plasma. The experimental results have revealed the existence of hexatic phase as well as solid-to-hexatic phase and hexatic-to-liquid transitions. This work was supported by the Russian Science Foundation (O.F. Petrov, M.M.Vasiliev, K.B. Stacenko, X.G. Koss, E.V. Vasilieva, M.I.Myasnikov and E.?.Lisin) through Grant No. 14-12-01440).

  20. Numerical simulation of HTPB combustion in a 2D hybrid slab combustor

    NASA Astrophysics Data System (ADS)

    Gariani, Gabriela; Maggi, Filippo; Galfetti, Luciano

    2011-09-01

    A code for the numerical simulation of combustion processes in hybrid rockets, developed at the Space Propulsion Laboratory of Politecnico di Milano (SPLab), is presented. The code deals with Navier-Stokes equations solved with RANS approach, blowing effect, combustion kinetics and radiation. The equations are closed with k-epsilon turbulence model and well stirred reactor model. The P1 model, a simplification of the PN radiation model, is adopted. Specific simulation tools were developed using OpenFOAM®open source technology. The computational domain is 2D and split in two subdomains, simulating the reacting gas mixture on one side and the solid fuel grain on the other. The interface between the two regions plays a key role as the solid grain pyrolysis comes from a straight solution of the model without shortcuts. A propellant combination with polybutadiene and gaseous oxygen has been chosen and a reduced kinetic model for combustion of butadiene, considered as the major gaseous constituent coming from polybutadiene pyrolysis, has been developed for reactions occurring in oxygen atmosphere. The computational domain tries to replicate the real experimental setup and is split into three areas: pre-chamber, slab zone and post-chamber. High speed camera visualizations of the combustion processes allow to compare the flame height, obtained by the code and by experimental tests, along the grain for given boundary conditions.

  1. Atmospheric Outflows from Hot Jupiters: 2D MHD Simulations

    NASA Astrophysics Data System (ADS)

    Uribe, A.; Matsakos, T.; Konigl, A.

    2015-01-01

    Recent observations of stellar hydrogen Ly-α line absorption during transits of some hot Jupiter exoplanets suggest the presence of a dense, fast wind that is blowing from planetary atmosphere tep{2003Natur.422..143V,2007ApJ...671L..61B}. Modeling efforts include 1D hydrodynamic models tep{2009ApJ...693...23M,2004Icar..170..167Y,2007P&SS...55.1426G} and 2D isothermal magnetized wind models tep{2014arXiv1404.5817T}, among others. In this work, we model the 2D structure of the irradiated upper atmosphere of a hot Jupiter planet and its interaction with the planetary magnetic field. We calculate self consistently the heating by stellar UV radiation and the cooling of the atmosphere by Ly-α emission. We solve for the ionization structure assuming a 100% hydrogen atmosphere, accounting for the radiative ionization, recombination and advection of the gas. We show the effect of stellar tides and planetary magnetic field on the planet outflow and calculate the Ly-α transmission spectra of the resulting atmosphere.

  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. PMID:12380980

  3. Electrostatic drift waves in a 2D magnetic current sheet - a new kinetic theory

    NASA Astrophysics Data System (ADS)

    Fruit, G.; Louarn, P.; Tur, A.

    2015-12-01

    In the general context of understanding the possible destabilization of the magnetotail before a substorm, a kinetic model for electromagnetic instabilities in resonant interaction with trapped bouncing electrons has been proposed for several years. Fruit et al. 2013 already used it to investigate the possibilities for electrostatic instabilities. Tur et al. 2014 generalizes the model for full electromagnetic perturbations.It turns out that some corrections should be added to the electrostatic version of Fruit et al. 2013. We propose to revist the theory in this present paper.Starting with a modified 2D Harris sheet as equilibrium state, the linearized gyrokinetic Vlasov equation is solved for electrostatic fluctuations with period of the order of the electron bounce period (a few seconds). The particle motion is restricted to its first Fourier component along the magnetic field and this allows the complete time integration of the non local perturbed distribution functions. The dispersion relation for electrostatic modes is finally obtained through the quasineutrality condition.The new feature of the present model is the inclusion of diamagnetic drift effects due to the density gradient in the tail. It is well known in MHD theory that drift waves are driven unstable through collisions or other dissipative effects. Here electrostatic drift waves are revisited in this more complete kinetic model including bouncing electrons and finite Larmor radius effects. A new mode has been found with original propagation proprieties. It is moreover mildly unstable due to electron or ion damping (dissipative instability).

  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. 2D numerical simulation of the resistive reconnection layer

    SciTech Connect

    D. A. Uzdensky; R. M. Kulsrud

    2000-07-21

    In this paper the authors present a two-dimensional numerical simulation of a reconnection current layer in incompressible resistive magnetohydrodynamics with uniform resistivity in the limit of very large Lundquist numbers. They use realistic boundary conditions derived consistently from the outside magnetic field, and they also take into account the effect of the backpressure from flow into the separatrix region. They find that within a few Alfven times the system reaches a steady state consistent with the Sweet-Parker model, even if the initial state is Petschek-like.

  7. 2D Numerical Simulation of the Resistive Reconnection Layer

    SciTech Connect

    Kulsrud, R.M.; Uzdensky, D.A.

    1999-03-01

    In this paper we present a two-dimensional numerical simulation of a reconnection current layer in incompressible resistive magnetohydrodynamics with uniform resistivity in the limit of very large Lundquist numbers. We use realistic boundary conditions derived consistently from the outside magnetic field, and we also take into account the effect of the back pressure from flow into the separatrix region. We find that within a few Alfvén times the system reaches a steady state consistent with the Sweet-Parker model, even if the initial state is Petschek-like.

  8. 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.

  9. Kinetic electron bounce instability in a 2D current sheet - Implication for substorm dynamics

    NASA Astrophysics Data System (ADS)

    Fruit, G.; Tur, A.; Louarn, P.

    2013-12-01

    In the general context of understanding the possible destabilization of the magnetotail before a substorm, we propose a kinetic model for electromagnetic ballooning-type instabilities in resonant interaction with trapped bouncing electrons in a 2D current sheet. Tur et al. 2010 and Fruit et al. 2013 already used this model to investigate the possibilities of electrostatic instabilities. Here, we generalize the model for full electromagnetic perturbations. Starting with a modified Harris sheet as equilibrium state, the linearized gyrokinetic Vlasov equation is solved for electromagnetic fluctuations with period of the order of the electron bounce period. The particle motion is restricted to its first Fourier component along the magnetic field and this allows the complete time integration of the non local perturbed distribution functions. The dispersion relation for electromagnetic modes is finally obtained through the quasineutrality condition and the Ampere's law for the current density. It is found that for mildly stretched current sheet (Bz > 0.1 Blobes) undamped and stable modes oscillate at typical electron bounce frequency with wavelength (in y) of the order of the plasma sheet thickness. As the stretching of the plasma sheet becomes more intense, the frequency of these normal modes decreases and beyond a certain threshold in epsilon=Bz/Blobes < 0.05 typically, the mode becomes explosive (pure imaginary frequency) with typical growing rate of a few tens of seconds. The free energy contained in the electron bouncing motion could thus trigger and drive an electromagnetic instability able to disrupt the cross-tail current in a few seconds. The role of the temperature ratio Te/Ti is also evaluated.

  10. Application of 2-D simulations to hollow Z-pinch implosions

    SciTech Connect

    Peterson, D. L.; Bowers, R. L.; Brownell, J. H.; Lund, C.; Matuska, W.; McLenithan, K.; Oona, H.; Deeney, C.; Derzon, M.; Spielman, R. B.; Nash, T. J.; Chandler, G.; Mock, R. C.; Sanford, T. W. L.; Matzen, M. K.; Roderick, N. F.

    1997-05-05

    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 I and Pegasus II capacitor banks, we 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 (1,2,3). 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 (such as the resistivity) are required (1). Limitations in the use of this approach include the use of the 3-T, gray diffusion treatment of radiation and the fact that the initial perturbation conditions are not known a priori. Nonetheless, the approach has been successful in reproducing important experimental features of such implosions over a wide variety of timescales (tens of nanoseconds to microseconds), current drives (3 to 16 MA), masses (submilligram to tens of milligrams), initial radii (<1 cm to 5 cm), materials (Al and W) and initial configurations (thin foils and wire arrays with 40 to 240 wires). Currently we are applying this capability to the analysis of recent Saturn and PBFA-Z experiments (4,5). 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

  11. Application of 2-D simulations to hollow Z-pinch implosions

    SciTech Connect

    Peterson, D.L.; Bowers, R.L.; Brownell, J.H.; Lund, C.; Matuska, W.; McLenithan, K.; Oona, H.; Deeney, C.; Derzon, M.; Spielman, R.B.; Nash, T.J.; Chandler, G.; Mock, R.C.; Sanford, T.W.; Matzen, M.K.; Roderick, N.F.

    1997-05-01

    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 I and Pegasus II capacitor banks, we 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 (1,2,3). 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 (such as the resistivity) are required (1). Limitations in the use of this approach include the use of the 3-T, gray diffusion treatment of radiation and the fact that the initial perturbation conditions are not known {ital a priori}. Nonetheless, the approach has been successful in reproducing important experimental features of such implosions over a wide variety of timescales (tens of nanoseconds to microseconds), current drives (3 to 16 MA), masses (submilligram to tens of milligrams), initial radii ({lt}1cm to 5 cm), materials (Al and W) and initial configurations (thin foils and wire arrays with 40 to 240 wires). Currently we are applying this capability to the analysis of recent Saturn and PBFA-Z experiments (4,5). 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

  12. 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.

  13. 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

  14. Observation of kinetic networks of hydrogen-bond exchange using 2D IR echo spectroscopy

    NASA Astrophysics Data System (ADS)

    Kim, Yung Sam; Hochstrasser, Robin M.

    The ultrafast H-bond motion in acetonitrile/methanol and of methanol and water around a dicarbonyl (piperidone) dominates the mechanism of vibrational coherence transfer in linear and 2D IR echo spectra. Multiple state coherence transfer and energy transfer are seen at and between the two carbonyl groups of the piperidone in both water and methanol.

  15. 3D multiple-point statistics simulation using 2D training images

    NASA Astrophysics Data System (ADS)

    Comunian, A.; Renard, P.; Straubhaar, J.

    2012-03-01

    One of the main issues in the application of multiple-point statistics (MPS) to the simulation of three-dimensional (3D) blocks is the lack of a suitable 3D training image. In this work, we compare three methods of overcoming this issue using information coming from bidimensional (2D) training images. One approach is based on the aggregation of probabilities. The other approaches are novel. One relies on merging the lists obtained using the impala algorithm from diverse 2D training images, creating a list of compatible data events that is then used for the MPS simulation. The other (s2Dcd) is based on sequential simulations of 2D slices constrained by the conditioning data computed at the previous simulation steps. These three methods are tested on the reproduction of two 3D images that are used as references, and on a real case study where two training images of sedimentary structures are considered. The tests show that it is possible to obtain 3D MPS simulations with at least two 2D training images. The simulations obtained, in particular those obtained with the s2Dcd method, are close to the references, according to a number of comparison criteria. The CPU time required to simulate with the method s2Dcd is from two to four orders of magnitude smaller than the one required by a MPS simulation performed using a 3D training image, while the results obtained are comparable. This computational efficiency and the possibility of using MPS for 3D simulation without the need for a 3D training image facilitates the inclusion of MPS in Monte Carlo, uncertainty evaluation, and stochastic inverse problems frameworks.

  16. 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.

  17. 2D and 3D Mass Transfer Simulations in β Lyrae System

    NASA Astrophysics Data System (ADS)

    Nazarenko, V. V.; Glazunova, L. V.; Karetnikov, V. G.

    2001-12-01

    2D and 3D mass transfer simulations of the mass transfer in β Lyrae binary system. We have received that from a point L3 40 per cent of mass transfer from L1-point is lost.The structure of a gas envelope, around system is calculated.3-D mass transfer simulations has shown presence the spiral shock in the disk around primary star's and a jet-like structures (a mass flow in vertical direction) over a stream.

  18. 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)

  19. Compartment modeling anslysis of C-11 flumazenil kinetics in human brain using dynamic 2D and 3D PET

    SciTech Connect

    Choi, Y.; Simpson, N.; Townsend, D.W.

    1994-05-01

    We examined the feasibility of compartment modeling analysis and the numerical accuracy of model parameters of radioligand delivery and binding in the brain using 2D and 3D PET. Two subjects were injected with C-11 flumazenil (FMZ) i.v., and imaged over the brain with a dynamic sequence of 6x20 s, 2x30 s, 4x90 s, 4x180 s, 2x300 s, 2x600 s, and 2x1200 s frames. Different scatter correction methods were applied to the 3D data: No scatter correction (NOC), dual-energy window subtraction (DEW) and convolution-subtraction (CON). The kinetic data for regions listed below were fitted to a 2-compartment, 2-parameter model. Both 2D and 3D results are similar and within the expected range. The 3D %SE was less than 2D despite the smaller dose. The effect of the scatter in 3D parameter estimates appears to be small. These preliminary data indicate temporally sufficient kinetic data can be acquired in 3D mode to perform compartmental analysis of C-11 FMZ. Improved sensitivity in 3D may allow more accurate receptor characterization especially in small structures or in low specific binding areas.

  20. 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

  1. 2D-simulation of wet steam flow in a steam turbine with spontaneous condensation

    NASA Astrophysics Data System (ADS)

    Sun, Lan-Xin; Zheng, Qun; Liu, Shun-Long

    2007-06-01

    Removal of condensates from wet steam flow in the last stages of steam turbines significantly promotes stage efficiency and prevents erosion of rotors. In this paper, homogeneous spontaneous condensation in transonic steam flow in the 2-D rotor-tip section of a stage turbine is investigated. Calculated results agree with experimental data reasonably well. On the basis of the above work, a 2-D numerical simulation of wet steam flow in adjacent root sections of a complex steam turbine stage was carried out. Computational results were analyzed and provide insights into effective removal of humidity.

  2. 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.

  3. 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.

    2016-05-01

    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.

  4. 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.

  5. 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

  6. 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. PMID:26733873

  7. 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.

  8. 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

  9. 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.

  10. 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

  11. 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.

  12. Simulation of surface tension in 2D and 3D with smoothed particle hydrodynamics method

    NASA Astrophysics Data System (ADS)

    Zhang, Mingyu

    2010-09-01

    The methods for simulating surface tension with smoothed particle hydrodynamics (SPH) method in two dimensions and three dimensions are developed. In 2D surface tension model, the SPH particle on the boundary in 2D is detected dynamically according to the algorithm developed by Dilts [G.A. Dilts, Moving least-squares particle hydrodynamics II: conservation and boundaries, International Journal for Numerical Methods in Engineering 48 (2000) 1503-1524]. The boundary curve in 2D is reconstructed locally with Lagrangian interpolation polynomial. In 3D surface tension model, the SPH particle on the boundary in 3D is detected dynamically according to the algorithm developed by Haque and Dilts [A. Haque, G.A. Dilts, Three-dimensional boundary detection for particle methods, Journal of Computational Physics 226 (2007) 1710-1730]. The boundary surface in 3D is reconstructed locally with moving least squares (MLS) method. By transforming the coordinate system, it is guaranteed that the interface function is one-valued in the local coordinate system. The normal vector and curvature of the boundary surface are calculated according to the reconstructed boundary surface and then surface tension force can be calculated. Surface tension force acts only on the boundary particle. Density correction is applied to the boundary particle in order to remove the boundary inconsistency. The surface tension models in 2D and 3D have been applied to benchmark tests for surface tension. The ability of the current method applying to the simulation of surface tension in 2D and 3D is proved.

  13. Modeling and 2-D discrete simulation of dislocation dynamics for plastic deformation of metal

    NASA Astrophysics Data System (ADS)

    Liu, Juan; Cui, Zhenshan; Ou, Hengan; Ruan, Liqun

    2013-05-01

    Two methods are employed in this paper to investigate the dislocation evolution during plastic deformation of metal. One method is dislocation dynamic simulation of two-dimensional discrete dislocation dynamics (2D-DDD), and the other is dislocation dynamics modeling by means of nonlinear analysis. As screw dislocation is prone to disappear by cross-slip, only edge dislocation is taken into account in simulation. First, an approach of 2D-DDD is used to graphically simulate and exhibit the collective motion of a large number of discrete dislocations. In the beginning, initial grains are generated in the simulation cells according to the mechanism of grain growth and the initial dislocation is randomly distributed in grains and relaxed under the internal stress. During the simulation process, the externally imposed stress, the long range stress contribution of all dislocations and the short range stress caused by the grain boundaries are calculated. Under the action of these forces, dislocations begin to glide, climb, multiply, annihilate and react with each other. Besides, thermal activation process is included. Through the simulation, the distribution of dislocation and the stress-strain curves can be obtained. On the other hand, based on the classic dislocation theory, the variation of the dislocation density with time is described by nonlinear differential equations. Finite difference method (FDM) is used to solve the built differential equations. The dislocation evolution at a constant strain rate is taken as an example to verify the rationality of the model.

  14. The influence of slope profile extraction techniques and DEM resolution on 2D rockfall simulation

    NASA Astrophysics Data System (ADS)

    Wang, X.; Frattini, P.; Agliardi, F.; Crosta, G. B.

    2012-04-01

    The development of advanced 3D rockfall modelling algorithms and tools during the last decade has allowed to gain insights in the topographic controls on the quality and reliability of rockfall simulation results. These controls include DEM resolution and roughness, and depend on the adopted rockfall simulation approach and DEM generation techniques. Despite the development of 3D simulations, the 2D modelling approach still remains suitable and convenient in some cases. Therefore, the accuracy of high-quality 3D descriptions of topography must be preserved when extracting slope profiles for 2D simulations. In this perspective, this study compares and evaluates three different techniques commonly used to extract slope profiles from DEM, in order to assess their suitability and effects on rockfall simulation results. These methods include: (A) an "interpolated shape" method (ESRI 3D Analyst), (B) a raw raster sampling method (EZ Profiler), and (C) a vector TIN sampling method (ESRI 3D Analyst). The raster DEMs used in the study were all derived from the same TIN DEM used for method C. For raster DEM, the "interpolated shape" method (A) extracts the profile by bi-linear interpolating the elevation among the four neighbouring cells at each sampling location along the profile trace. The EZ Profiler extension (B) extracts the profile by sampling elevation values directly from the DEM raster grid at each sampling location. These methods have been compared to the extraction of profiles from TIN DEM (C), where slope profile elevations are directly obtained by sampling the TIN triangular facets. 2D rockfall simulations performed using a widely used commercial software (RocfallTM) with the different profiles show that: (1) method A and C provide similar results; (2) runout simulated using profiles obtained by method A is usually shorter than method C; (3) method B presents abrupt horizontal steps in the profiles, resulting in unrealistic runout. To study the influence of DEM

  15. 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. PMID:26574285

  16. Spherical ion kinetic simulations of DT implosions

    SciTech Connect

    Vidal, F.; Matte, J.P.; Casanova, M.; Larroche, O.

    1995-10-01

    The implosion of the DT plasma in an ablatively driven glass microballoon was simulated with a spherical ion kinetic code. The ion velocity distribution functions were strongly non-Maxwellian, and mostly depleted of fast ions. A high viscosity contributed to fuel heating, while large ion heat fluxes towards the pusher strongly cooled the fuel. This latter kinetic effect may explain in part why hydrodynamic simulations usually predict higher neutron yields than are measured.

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

    PubMed Central

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

    2015-01-01

    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. PMID:26145177

  18. A faster method for 3D/2D medical image registration--a simulation study.

    PubMed

    Birkfellner, Wolfgang; Wirth, Joachim; Burgstaller, Wolfgang; Baumann, Bernard; Staedele, Harald; Hammer, Beat; Gellrich, Niels Claudius; Jacob, Augustinus Ludwig; Regazzoni, Pietro; Messmer, Peter

    2003-08-21

    3D/2D patient-to-computed-tomography (CT) registration is a method to determine a transformation that maps two coordinate systems by comparing a projection image rendered from CT to a real projection image. Iterative variation of the CT's position between rendering steps finally leads to exact registration. Applications include exact patient positioning in radiation therapy, calibration of surgical robots, and pose estimation in computer-aided surgery. One of the problems associated with 3D/2D registration is the fact that finding a registration includes solving a minimization problem in six degrees of freedom (dof) in motion. This results in considerable time requirements since for each iteration step at least one volume rendering has to be computed. We show that by choosing an appropriate world coordinate system and by applying a 2D/2D registration method in each iteration step, the number of iterations can be grossly reduced from n6 to n5. Here, n is the number of discrete variations around a given coordinate. Depending on the configuration of the optimization algorithm, this reduces the total number of iterations necessary to at least 1/3 of it's original value. The method was implemented and extensively tested on simulated x-ray images of a tibia, a pelvis and a skull base. When using one projective image and a discrete full parameter space search for solving the optimization problem, average accuracy was found to be 1.0 +/- 0.6(degrees) and 4.1 +/- 1.9 (mm) for a registration in six parameters, and 1.0 +/- 0.7(degrees) and 4.2 +/- 1.6 (mm) when using the 5 + 1 dof method described in this paper. Time requirements were reduced by a factor 3.1. We conclude that this hardware-independent optimization of 3D/2D registration is a step towards increasing the acceptance of this promising method for a wide number of clinical applications. PMID:12974581

  19. 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.

  20. 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.

  1. 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.

  2. Simulation of 2D NMR Spectra of Carbohydrates Using GODESS Software.

    PubMed

    Kapaev, Roman R; Toukach, Philip V

    2016-06-27

    Glycan Optimized Dual Empirical Spectrum Simulation (GODESS) is a web service, which has been recently shown to be one of the most accurate tools for simulation of (1)H and (13)C 1D NMR spectra of natural carbohydrates and their derivatives. The new version of GODESS supports visualization of the simulated (1)H and (13)C chemical shifts in the form of most 2D spin correlation spectra commonly used in carbohydrate research, such as (1)H-(1)H TOCSY, COSY/COSY-DQF/COSY-RCT, and (1)H-(13)C edHSQC, HSQC-COSY, HSQC-TOCSY, and HMBC. Peaks in the simulated 2D spectra are color-coded and labeled according to the signal assignment and can be exported in JCAMP-DX format. Peak widths are estimated empirically from the structural features. GODESS is available free of charge via the Internet at the platform of the Carbohydrate Structure Database project ( http://csdb.glycoscience.ru ). PMID:27227420

  3. Fast Acceleration of 2D Wave Propagation Simulations Using Modern Computational Accelerators

    PubMed Central

    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 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 faster than the sequential implementation and faster than a parallelized OpenMP implementation. An implementation of OpenMP on Intel MIC coprocessor provided speedups of 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 wave propagation in

  4. 2D PIC/MC simulations of electrical asymmetry effect in capacitive coupled plasma

    NASA Astrophysics Data System (ADS)

    Zhang, Quan-Zhi; Jiang, Wei; Wang, You-Nian

    2011-10-01

    Recently a so-called electrical asymmetry effect (EAE), which could achieve high-degree separate control of ion flux and energy in dual-frequency capacitively coupled plasmas, was discovered theoretically by Heil et al. and was confirmed by experiments and theory/numerical simulations later on. However, since there always is a bigger grounded surface area for experiment devices, which reduces the geometrical symmetry, and all the simulations were limited to 1D before, it is, thus, worth studying the EAE when coupling the electrically and geometrically asymmetric discharges theoretically. Here, we perform 2D PIC/MC simulations, which can include both electrically and geometrically asymmetric factors. The EAE on plasma parameters, such as dc self-bias voltage, density profiles, ion energy distribution and power absorption of electron have been examined for different pressures and geometry conditions. Recently a so-called electrical asymmetry effect (EAE), which could achieve high-degree separate control of ion flux and energy in dual-frequency capacitively coupled plasmas, was discovered theoretically by Heil et al. and was confirmed by experiments and theory/numerical simulations later on. However, since there always is a bigger grounded surface area for experiment devices, which reduces the geometrical symmetry, and all the simulations were limited to 1D before, it is, thus, worth studying the EAE when coupling the electrically and geometrically asymmetric discharges theoretically. Here, we perform 2D PIC/MC simulations, which can include both electrically and geometrically asymmetric factors. The EAE on plasma parameters, such as dc self-bias voltage, density profiles, ion energy distribution and power absorption of electron have been examined for different pressures and geometry conditions. This work was supported by the National Natural Science Foundation of China (Grant No 10635010) and the Important National Science & Technology Specific Project (Grant No

  5. 2-D/3-D ECE imaging data for validation of turbulence simulations

    NASA Astrophysics Data System (ADS)

    Choi, Minjun; Lee, Jaehyun; Yun, Gunsu; Lee, Woochang; Park, Hyeon K.; Park, Young-Seok; Sabbagh, Steve A.; Wang, Weixing; Luhmann, Neville C., Jr.

    2015-11-01

    The 2-D/3-D KSTAR ECEI diagnostic can provide a local 2-D/3-D measurement of ECE intensity. Application of spectral analysis techniques to the ECEI data allows local estimation of frequency spectra S (f) , wavenumber spectra S (k) , wavernumber and frequency spectra S (k , f) , and bispectra b (f1 ,f2) of ECE intensity over the 2-D/3-D space, which can be used to validate turbulence simulations. However, the minimum detectable fluctuation amplitude and the maximum detectable wavenumber are limited by the temporal and spatial resolutions of the diagnostic system, respectively. Also, the finite measurement area of the diagnostic channel could introduce uncertainty in the spectra estimation. The limitations and accuracy of the ECEI estimated spectra have been tested by a synthetic ECEI diagnostic with the model and/or fluctuations calculated by GTS. Supported by the NRF of Korea under Contract No. NRF-2014M1A7A1A03029881 and NRF-2014M1A7A1A03029865 and by U.S. DOE grant DE-FG02-99ER54524.

  6. Kinetics of the formation of 2D-hexagonal silica nanostructured materials by nonionic block copolymer templating in solution.

    PubMed

    Manet, Sabine; Schmitt, Julien; Impéror-Clerc, Marianne; Zholobenko, Vladimir; Durand, Dominique; Oliveira, Cristiano L P; Pedersen, Jan Skov; Gervais, Christel; Baccile, Niki; Babonneau, Florence; Grillo, Isabelle; Meneau, Florian; Rochas, Cyrille

    2011-10-01

    The different steps of the self-assembly in solution of several 2D-hexagonal silica nanostructured SBA-15 materials have been investigated by SAXS and SANS in situ experiments. Unique quantitative information about the shape and size evolution upon time of the micellar aggregates throughout the self-assembly process is obtained using a complete model that describes well the scattering data for the various synthesis conditions. In all cases, before the precipitation of the material, the micelles shape changes from spherical to rod-like, where the structure of the rod-like micelles is linked to the structure of the 2D-hexagonal precipitated material. In addition, the kinetics of hydrolysis of the inorganic precursor (TEOS) has been determined by in situ Raman spectroscopy. More specifically, by comparing synthesis made with different acids (HNO(3), HBr, HCl, H(2)SO(4), and H(3)PO(4)), it is found that materials prepared using the "salting-out" anions (SO(4)(2-) and H(2)PO(4)(-)) are much better ordered than with the "salting-in" anions (NO(3)(-) and Br(-)). PMID:21863844

  7. 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.

  8. 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.

  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. 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.

  11. 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. PMID:16889256

  12. Well-posedness and generalized plane waves simulations of a 2D mode conversion model

    NASA Astrophysics Data System (ADS)

    Imbert-Gérard, Lise-Marie

    2015-12-01

    Certain types of electro-magnetic waves propagating in a plasma can undergo a mode conversion process. In magnetic confinement fusion, this phenomenon is very useful to heat the plasma, since it permits to transfer the heat at or near the plasma center. This work focuses on a mathematical model of wave propagation around the mode conversion region, from both theoretical and numerical points of view. It aims at developing, for a well-posed equation, specific basis functions to study a wave mode conversion process. These basis functions, called generalized plane waves, are intrinsically based on variable coefficients. As such, they are particularly adapted to the mode conversion problem. The design of generalized plane waves for the proposed model is described in detail. Their implementation within a discontinuous Galerkin method then provides numerical simulations of the process. These first 2D simulations for this model agree with qualitative aspects studied in previous works.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. Vlasov simulation of 2D Modulational Instability of Ion Acoustic Waves and Prospects for Modeling such instabilities in Laser Propagation Codes

    NASA Astrophysics Data System (ADS)

    Berger, Richard; Chapman, T.; Banks, J. W.; Brunner, S.

    2015-11-01

    We present 2D+2V Vlasov simulations of Ion Acoustic waves (IAWs) driven by an external traveling-wave potential, ϕ0 (x , t) , with frequency, ω, and wavenumber, k, obeying the kinetic dispersion relation. Both electrons and ions are treated kinetically. Simulations with ϕ0 (x , t) , localized transverse to the propagation direction, model IAWs driven in a laser speckle. The waves bow with a positive or negative curvature of the wave fronts that depends on the sign of the nonlinear frequency shift ΔωNL , which is in turn determined by the magnitude of ZTe /Ti where Z is the charge state and Te , i is the electron, ion temperature. These kinetic effects result can cause modulational and self-focusing instabilities that transfer wave energy to kinetic energy. Linear dispersion properties of IAWs are used in laser propagation codes that predict the amount of light reflected by stimulated Brillouin scattering. At high enough amplitudes, the linear dispersion is invalid and these kinetic effects should be incorporated. Including the spatial and time scales of these instabilities is computationally prohibitive. We report progress including kinetic models in laser propagation codes. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344 and funded by the Laboratory Research and Development Program at LLNL under project tracking code 15.

  18. 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.

  19. 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.

  20. Incorporating a Turbulence Transport Model into 2-D Hybrid Hall Thruster Simulations

    NASA Astrophysics Data System (ADS)

    Cha, Eunsun; Cappelli, Mark A.; Fernandez, Eduardo

    2014-10-01

    2-D hybrid simulations of Hall plasma thrusters that do not resolve cross-field transport-generating fluctuations require a model to capture how electrons migrate across the magnetic field. We describe the results of integrating a turbulent electron transport model into simulations of plasma behavior in a plane spanned by the E and B field vectors. The simulations treat the electrons as a fluid and the heavy species (ions/neutrals) as discrete particles. The transport model assumes that the turbulent eddy cascade in the electron fluid to smaller scales is the primary means of electron energy dissipation. Using this model, we compare simulations to experimental measurements made on a laboratory Hall discharge over a range of discharge voltage. Both the current-voltage trends as well as the plasma properties such as plasma temperature, electron density, and ion velocities seem agree favorably with experiments, where a simple Bohm transport model tends to perform poorly in capturing much of the discharge behavior.

  1. 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.

  2. Kinetic simulation of a plasma collision experiment

    SciTech Connect

    Larroche, O. )

    1993-08-01

    The ionic Fokker--Planck code which was written for describing plasma shock wave fronts [M. Casanova [ital et] [ital al]. Phys. Rev. Lett. [bold 67], 2143 (1991)] is applied to model the collision of two plasmas in plane geometry. Improvements brought to the code for that purpose are described. The initial phase of the experiment during which the plasmas interpenetrate is accounted for by a simple fluid model, which yields qualitative insight into the phenomena at play as well as an initial condition to start the kinetic simulation. The kinetic results obtained in the stagnation and thermalization phases are discussed with respect to a specific laser-produced plasma collision experiment, as well as to existing fluid and kinetic ( particle-in-cell'') simulations.

  3. Kinetic simulation of a plasma collision experiment

    NASA Astrophysics Data System (ADS)

    Larroche, Olivier

    1993-08-01

    The ionic Fokker-Planck code which was written for describing plasma shock wave fronts [M. Casanova et al. Phys. Rev. Lett. 67, 2143 (1991)] is applied to model the collision of two plasmas in plane geometry. Improvements brought to the code for that purpose are described. The initial phase of the experiment during which the plasmas interpenetrate is accounted for by a simple fluid model, which yields qualitative insight into the phenomena at play as well as an initial condition to start the kinetic simulation. The kinetic results obtained in the stagnation and thermalization phases are discussed with respect to a specific laser-produced plasma collision experiment, as well as to existing fluid and kinetic (``particle-in-cell'') simulations.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  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. What Can We Learn about Magnetotail Reconnection from 2D PIC Harris-Sheet Simulations?

    NASA Astrophysics Data System (ADS)

    Goldman, M. V.; Newman, D. L.; Lapenta, G.

    2016-03-01

    The Magnetosphere Multiscale Mission (MMS) will provide the first opportunity to probe electron-scale physics during magnetic reconnection in Earth's magnetopause and magnetotail. This article will address only tail reconnection—as a non-steady-state process in which the first reconnected field lines advance away from the x-point in flux pile-up fronts directed Earthward and anti-Earthward. An up-to-date microscopic physical picture of electron and ion-scale collisionless tail reconnection processes is presented based on 2-D Particle-In-Cell (PIC) simulations initiated from a Harris current sheet and on Cluster and Themis measurements of tail reconnection. The successes and limitations of simulations when compared to measured reconnection are addressed in detail. The main focus is on particle and field diffusion region signatures in the tail reconnection geometry. The interpretation of these signatures is vital to enable spacecraft to identify physically significant reconnection events, to trigger meaningful data transfer from MMS to Earth and to construct a useful overall physical picture of tail reconnection. New simulation results and theoretical interpretations are presented for energy transport of particles and fields, for the size and shape of electron and ion diffusion regions, for processes occurring near the fronts and for the j × B (Hall) electric field.

  10. Lattice Boltzmann simulations of 2D laminar flows past two tandem cylinders

    NASA Astrophysics Data System (ADS)

    Mussa, Alberto; Asinari, Pietro; Luo, Li-Shi

    2009-03-01

    We apply the lattice Boltzmann equation (LBE) with multiple-relaxation-time (MRT) collision model to simulate laminar flows in two-dimensions (2D). In order to simulate flows in an unbounded domain with the LBE method, we need to address two issues: stretched non-uniform mesh and inflow and outflow boundary conditions. We use the interpolated grid stretching method to address the need of non-uniform mesh. We demonstrate that various inflow and outflow boundary conditions can be easily and consistently realized with the MRT-LBE. The MRT-LBE with non-uniform stretched grids is first validated with a number of test cases: the Poiseuille flow, the flow past a cylinder asymmetrically placed in a channel, and the flow past a cylinder in an unbounded domain. We use the LBE method to simulate the flow past two tandem cylinders in an unbounded domain with Re = 100. Our results agree well with existing ones. Through this work we demonstrate the effectiveness of the MRT-LBE method with grid stretching.

  11. 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

  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. 1D and 2D simulations of seismic wave propagation in fractured media

    NASA Astrophysics Data System (ADS)

    Möller, Thomas; Friederich, Wolfgang

    2016-04-01

    Fractures and cracks have a significant influence on the propagation of seismic waves. Their presence causes reflections and scattering and makes the medium effectively anisotropic. We present a numerical approach to simulation of seismic waves in fractured media that does not require direct modelling of the fracture itself, but uses the concept of linear slip interfaces developed by Schoenberg (1980). This condition states that at an interface between two imperfectly bonded elastic media, stress is continuous across the interface while displacement is discontinuous. It is assumed that the jump of displacement is proportional to stress which implies a jump in particle velocity at the interface. We use this condition as a boundary condition to the elastic wave equation and solve this equation in the framework of a Nodal Discontinuous Galerkin scheme using a velocity-stress formulation. We use meshes with tetrahedral elements to discretise the medium. Each individual element face may be declared as a slip interface. Numerical fluxes have been derived by solving the 1D Riemann problem for slip interfaces with elastic and viscoelastic rheology. Viscoelasticity is realised either by a Kelvin-Voigt body or a Standard Linear Solid. These fluxes are not limited to 1D and can - with little modification - be used for simulations in higher dimensions as well. The Nodal Discontinuous Galerkin code "neXd" developed by Lambrecht (2013) is used as a basis for the numerical implementation of this concept. We present examples of simulations in 1D and 2D that illustrate the influence of fractures on the seismic wavefield. We demonstrate the accuracy of the simulation through comparison to an analytical solution in 1D.

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

    NASA Astrophysics Data System (ADS)

    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 http://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

  15. 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

  16. 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.

  17. 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).

  18. Magnetic Null Points in Kinetic Simulations of Space Plasmas

    NASA Astrophysics Data System (ADS)

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

    2016-03-01

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

  19. 2D properties of core turbulence on DIII-D and comparison to gyrokinetic simulations

    SciTech Connect

    Shafer, Morgan W; Fonck, R. J.; McKee, G. R.; Holland, Chris; White, A. E.; Schlossberg, D J

    2012-01-01

    Quantitative 2D characteristics of localized density fluctuations are presented over the range of 0.3 < r/a < 0.9 in L-mode plasmas on DIII-D [J. L. Luxon, Nucl. Fusion 42, 614 (2002)]. Broadband density fluctuations increase in amplitude from (n) over tilde/n < 0.5% in the deep core to (n) over tilde/n similar to 2.5% near the outer region. The observed Doppler-shift due to the E x B velocity matches well with the measured turbulence group and phase velocities (in toroidally rotating neutral beam heated plasmas). Turbulence decorrelation rates are found to be similar to 200 kHz at the edge and to decrease toward the core (0.45 < r/a < 0.9) where they approach the E x B shearing rate (similar to 50 kHz). Radial and poloidal correlation lengths are found to scale with the ion gyroradius and exhibit an asymmetric poloidally elongated eddy structure. The ensemble-averaged turbulent eddy structure changes its tilt with respect to the radial-poloidal coordinates in the core, consistent with an E x B shear mechanism. The 2D spatial correlation and wavenumber spectra [S(k(r); k(theta))] are presented and compared to nonlinear flux-tube GYRO simulations at two radii, r/a = 0.5 and r/a = 0.75, showing reasonable overall agreement, but the GYRO spectrum exhibits a peak at finite kr for r/a = 0.75 that is not observed experimentally; E x B shear may cause this discrepancy. (C) 2012 American Institute of Physics.

  20. 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.

  1. 2D IR spectra of cyanide in water investigated by molecular dynamics simulations.

    PubMed

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

    2013-08-01

    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 T1 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. PMID:23927269

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

    NASA Astrophysics Data System (ADS)

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

    2013-08-01

    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 T1 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.

  3. Simulations of SH wave scattering due to cracks by the 2-D finite difference method

    NASA Astrophysics Data System (ADS)

    Suzuki, Y.; Kawahara, J.; Okamoto, T.; Miyashita, K.

    2006-05-01

    We simulate SH wave scattering by 2-D parallel cracks using the finite difference method (FDM), instead of the popularly used boundary integral equation method (BIEM). Here special emphasis is put on simplicity; we apply a standard FDM (fourth-order velocity-stress scheme with a staggered grid) to media in cluding traction-freecracks, which are expressed by arrays of grid points with zero traction. Two types of accuracy tests based oncomparison with a reliable BIEM, suggest that the present method gives practically sufficient accuracy, except for the wavefields in the vicinity of cracks, which can be well handled if the second-order FDM is used instead. As an application of this method, we also simulate wave propagation in media with randomly distributed cracks of the same length. We experimentally determine the attenuation and velocity dispersion induced by scattering from the synthetic seismograms, using a waveform averaging technique. It is shown that the results are well explained by a theory based on the Foldy approximation for crack densities of up to about 01. The presence of a free surface does not affect the validity of the theory. A preliminary experiment also suggests that the validity will not change even for multi-scale cracks.

  4. 2D Mesoscale Simulation of Shock Response of Dry Sand in Plate Impact Experiments

    NASA Astrophysics Data System (ADS)

    Pei, L.; Teeter, R. D.; Dwivedi, S. K.; Gupta, Y. M.

    2007-06-01

    The one-dimensional approach with a homogenized continuum model used in the literature to derive the shock Hugoniot of sand from plate impact experimental data neglects heterogeneous deformation and cannot incorporate mesoscale phenomena. We present a 2D mesoscale simulation approach to probe the shock response of dry sand with the main objectives to identify important mesoscale phenomena and the role of inter granular friction. The in-house code ISP-SAND was used to generate sand with desired grain size distribution and porosity. The explicit finite element code ISP-TROTP was used to simulate plate impact experiments of assumed configurations. The deformation of individual sand grains was modeled by non-linear mean stress volume compression relation with an assumed mean stress dependent yield strength. The results show heterogeneous deformation with finite lateral velocity and regions of stress concentrations in the sand sample. The effects of grain size distribution, porosity and friction between grains are discussed by comparing the particle velocity profiles at the window interface. Work supported by DOE and AFOSR.

  5. Simulation of Subgrid Orographic Convection and Precipitation with 2-D Cloud-Resolving Models Embedded in a GCM Grid

    NASA Astrophysics Data System (ADS)

    Jung, J.; Arakawa, A.

    2015-12-01

    Through explicitly resolved cloud-scale processes by embedded 2-D cloud-resolving models (CRMs), the Multiscale Modeling Framework (MMF) known as the superparameterization has been reasonably successful to simulate various atmospheric events over a wide range of time scales. One thing to be justified is, however, if the influence of complex 3-D topography can be adequately represented by the embedded 2-D CRMs. In this study, simulations are performed in the presence of a variety of topography with embedded 3-D and 2-D CRMs in a single-column inactive GCM. Through the comparison between these simulations, it is demonstrated that the 2-D representation of topography is able to simulate the statistics of precipitation due to 3-D topography reasonably well as long as the topographic characteristics, such as the mean and standard deviation, are closely recognized. It is also shown that the use of two perpendicular sets of 2-D representations tends to reduce the error due to a 2-D representation.

  6. 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).

  7. 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

  8. 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.

  9. 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.

  10. 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

  11. 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.

  12. 2D fluid simulations of acoustic waves in pulsed ICP discharges: Comparison with experiments

    NASA Astrophysics Data System (ADS)

    Despiau-Pujo, Emilie; Cunge, Gilles; Sadeghi, Nader; Braithwaite, N. St. J.

    2012-10-01

    Neutral depletion, which is mostly caused by gas heating under typical material processing conditions, is an important phenomenon in high-density plasmas. In low pressure pulsed discharges, experiments show that additional depletion due to electron pressure (Pe) may have a non-negligible influence on radical transport [1]. To evaluate this effect, comparisons between 2D fluid simulations and measurements of gas convection in Ar/Cl2 pulsed ICP plasmas are reported. In the afterglow, Pe drops rapidly by electron cooling which generates a neutral pressure gradient between the plasma bulk and the reactor walls. This in turn forces the cold surrounding gas to move rapidly towards the center, thus launching an acoustic wave in the reactor. Time-resolved measurements of atoms drift velocity and gas temperature by LIF and LAS in the early afterglow are consistent with gas drifting at acoustic wave velocity followed by rapid gas cooling. Similar results are predicted by the model. The ion flux at the reactor walls is also shown to oscillate in phase with the acoustic wave due to ion-neutral friction forces. Finally, during plasma ignition, experiments show opposite phenomena when Pe rises.[4pt] [1] Cunge et al, APL 96, 131501 (2010)

  13. 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.

  14. 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.

  15. A New 2D-Advection-Diffusion Model Simulating Trace Gas Distributions in the Lowermost Stratosphere

    NASA Astrophysics Data System (ADS)

    Hegglin, M. I.; Brunner, D.; Peter, T.; Wirth, V.; Fischer, H.; Hoor, P.

    2004-12-01

    Tracer distributions in the lowermost stratosphere are affected by both, transport (advective and non-advective) and in situ sources and sinks. They influence ozone photochemistry, radiative forcing, and heating budgets. In-situ measurements of long-lived species during eight measurement campaigns revealed relatively simple behavior of the tracers in the lowermost stratosphere when represented in an equivalent-latitude versus potential temperature framework. We here present a new 2D-advection-diffusion model that simulates the main transport pathways influencing the tracer distributions in the lowermost stratosphere. The model includes slow diabatic descent of aged stratospheric air and vertical and/or horizontal diffusion across the tropopause and within the lowermost stratosphere. The diffusion coefficients used in the model represent the combined effects of different processes with the potential of mixing tropospheric air into the lowermost stratosphere such as breaking Rossby and gravity waves, deep convection penetrating the tropopause, turbulent diffusion, radiatively driven upwelling etc. They were specified by matching model simulations to observed distributions of long-lived trace gases such as CO and N2O obtained during the project SPURT. The seasonally conducted campaigns allow us to study the seasonal dependency of the diffusion coefficients. Despite its simplicity the model yields a surprisingly good description of the small scale features of the measurements and in particular of the observed tracer gradients at the tropopause. The correlation coefficients between modeled and measured trace gas distributions were up to 0.95. Moreover, mixing across isentropes appears to be more important than mixing across surfaces of constant equivalent latitude (or PV). With the aid of the model, the distribution of the fraction of tropospheric air in the lowermost stratosphere can be determined.

  16. 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.

  17. 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

  18. Simulation of Inundation Zone triggered by Dam Failure using FLO-2D

    NASA Astrophysics Data System (ADS)

    Lee, K.; Kim, S. W.; Kim, J. M.

    2014-12-01

    Floods due to gradual dam breach can lead to devastating disasters with tremendous loss of life and property. Hence it is important to identify the potential risk areas for natural hazard problem such as dam failure. A numerical modeling approach is often used to build a flood hazard map caused by dam failure. The two primary tasks in the analysis of a dam breach are the prediction of the reservoir outflow hydrograph and the routing of the hydrograph through the downstream valley. The hydrograph to be routed downstream may be prescribed, and parametric models could be used to build a outflow hydrograph once breach parameters capturing breach formation and progress are specified. Even though breach growth is one of the most important parameter in building the reservoir outflow hydrograph, observations are rarely available. In the mean while lake level data is often measured during the dam failure on the real time basis and they may capture the characteristics of breach formation and progress. Thus a simple method is developed to reproduce breach formation. The breach formation is retrieved from lake level data as a function of time during dam failure event. The new method uses an optimization scheme as a primary tool. Because observation for breach formation doesn't exist, it is hard to validate the performance of the new method. Alternatively the retrieved breach formation curve is linked with a parametric dam failure model to give outflow hydrograph. Then FLO-2D is run to route the outflow hydrograph through the downstream valley for the test site. To validate the new method the simulation of FLO-2D is relatively compared with the on-site investigation for the inundation zone. The new method is promising in that it provides reasonable accuracy in the test site. Keywords: Dam failure, Natural hazard, Breach, Hydrograph AcknowledgementThis research was supported by a grant (13SCIPS01) from Smart Civil Infrastructure Research Program funded by Ministry of Land

  19. Application of Gas-Kinetic BGK Scheme for Solving 2-D Compressible Inviscid Flow around Linear Turbine Cascade

    NASA Astrophysics Data System (ADS)

    Abdusslam, Saleh N.; Chit, Ong J.; Hamdan, Megat M.; Omar, Ashraf A.; Asrar, Waqar

    2006-12-01

    Fluid flows within turbomachinery tend to be extremely complex. Understanding such flows is crucial in the effort to improve current turbomachinery designs. Hence, computational approaches can be used to great advantage in this regard. In this paper, gas-kinetic BGK (Bhatnagar-Gross-Krook) scheme is developed for simulating compressible inviscid flow around a linear turbine cascade. BGK scheme is an approximate Riemann solver that uses the collisional Boltzmann equation as the governing equation for flow evolutions. For efficient computations, particle distribution functions in the general solution of the BGK model are simplified and used for the flow simulations. Second-order accuracy is achieved via the reconstruction of flow variables using the MUSCL (Monotone Upstream-Centered Schemes for Conservation Laws) interpolation technique together with a multistage Runge-Kutta method. A multi-zone H-type mesh for the linear turbine cascades is generated using a structured algebraic grid generation method. Computed results are compared with available experimental data and found to be in agreement with each other. In order to further substantiate the performance of the BGK scheme, another test case, namely a wedge cascade, is used. The numerical solutions obtained via this test are validated against analytical solutions, which showed to be in good agreement.

  20. 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.

  1. 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.

  2. 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.

  3. Simulating the oxygen content of ambient organic aerosol with the 2D volatility basis set

    NASA Astrophysics Data System (ADS)

    Murphy, B. N.; Donahue, N. M.; Fountoukis, C.; Pandis, S. N.

    2011-08-01

    A module predicting the oxidation state of organic aerosol (OA) has been developed using the two-dimensional volatility basis set (2D-VBS) framework. This model is an extension of the 1D-VBS framework and tracks saturation concentration and oxygen content of organic species during their atmospheric lifetime. The host model, a one-dimensional Lagrangian transport model, is used to simulate air parcels arriving at Finokalia, Greece during the Finokalia Aerosol Measurement Experiment in May 2008 (FAME-08). Extensive observations were collected during this campaign using an aerosol mass spectrometer (AMS) and a thermodenuder to determine the chemical composition and volatility, respectively, of the ambient OA. Although there are several uncertain model parameters, the consistently high oxygen content of OA measured during FAME-08 (O:C = 0.8) can help constrain these parameters and elucidate OA formation and aging processes that are necessary for achieving the high degree of oxygenation observed. The base-case model reproduces observed OA mass concentrations (measured mean = 3.1 μg m-3, predicted mean = 3.3 μg m-3) and O:C (predicted O:C = 0.78) accurately. A suite of sensitivity studies explore uncertainties due to (1) the anthropogenic secondary OA (SOA) aging rate constant, (2) assumed enthalpies of vaporization, (3) the volatility change and number of oxygen atoms added for each generation of aging, (4) heterogeneous chemistry, (5) the oxidation state of the first generation of compounds formed from SOA precursor oxidation, and (6) biogenic SOA aging. Perturbations in most of these parameters do impact the ability of the model to predict O:C well throughout the simulation period. By comparing measurements of the O:C from FAME-08, several sensitivity cases including a high oxygenation case, a low oxygenation case, and biogenic SOA aging case are found to unreasonably depict OA aging, keeping in mind that this study does not consider possibly important processes

  4. Simulating the oxygen content of ambient organic aerosol with the 2D volatility basis set

    NASA Astrophysics Data System (ADS)

    Murphy, B. N.; Donahue, N. M.; Fountoukis, C.; Pandis, S. N.

    2011-03-01

    A module predicting the oxidation state of organic aerosol (OA) has been developed using the two-dimensional volatility basis set (2D-VBS) framework. This model is an extension of the 1D-VBS framework and tracks saturation concentration and oxygen content of organic species during their atmospheric lifetime. The host model, a one-dimensional Lagrangian transport model, is used to simulate air parcels arriving at Finokalia, Greece during the Finokalia Aerosol Measurement Experiment in May 2008 (FAME-08). Extensive observations were collected during this campaign using an aerosol mass spectrometer (AMS) and a thermodenuder to determine the chemical composition and volatility, respectively, of the ambient OA. Although there are several uncertain model parameters, the consistently high oxygen content of OA measured during FAME-08 (O:C = 0.8) can help constrain these parameters and elucidate OA formation and aging processes that are necessary for achieving the high degree of oxygenation observed. The base-case model reproduces observed OA mass concentrations (measured mean = 3.1 μg m-3, predicted mean = 3.3 μg m-3) and O:C ratio (predicted O:C = 0.78) accurately. A suite of sensitivity studies explore uncertainties due to (1) the anthropogenic secondary OA (SOA) aging rate constant, (2) assumed enthalpies of vaporization, (3) the volatility change and number of oxygen atoms added for each generation of aging, (4) heterogeneous chemistry, (5) the oxidation state of the first generation of compounds formed from SOA precursor oxidation, and (6) biogenic SOA aging. Perturbations in most of these parameters do impact the ability of the model to predict O:C ratios well throughout the simulation period. By comparing measurements of the O:C ratio from FAME-08, several sensitivity cases including a high oxygenation case, low oxygenation case, and biogenic SOA aging case are found to unreasonably depict OA aging. However, many of the cases chosen for this study predict average

  5. 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

  6. 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

  7. SmaggIce 2D Version 1.8: Software Toolkit Developed for Aerodynamic Simulation Over Iced Airfoils

    NASA Technical Reports Server (NTRS)

    Choo, Yung K.; Vickerman, Mary B.

    2005-01-01

    SmaggIce 2D version 1.8 is a software toolkit developed at the NASA Glenn Research Center that consists of tools for modeling the geometry of and generating the grids for clean and iced airfoils. Plans call for the completed SmaggIce 2D version 2.0 to streamline the entire aerodynamic simulation process--the characterization and modeling of ice shapes, grid generation, and flow simulation--and to be closely coupled with the public-domain application flow solver, WIND. Grid generated using version 1.8, however, can be used by other flow solvers. SmaggIce 2D will help researchers and engineers study the effects of ice accretion on airfoil performance, which is difficult to do with existing software tools because of complex ice shapes. Using SmaggIce 2D, when fully developed, to simulate flow over an iced airfoil will help to reduce the cost of performing flight and wind-tunnel tests for certifying aircraft in natural and simulated icing conditions.

  8. 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.

  9. 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.

  10. 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. PMID:26856769

  11. Mach number validation of a new zonal CFD method (ZAP2D) for airfoil simulations

    NASA Technical Reports Server (NTRS)

    Strash, Daniel J.; Summa, Michael; Yoo, Sungyul

    1991-01-01

    A closed-loop overlapped velocity coupling procedure has been utilized to combine a two-dimensional potential-flow panel code and a Navier-Stokes code. The fully coupled two-zone code (ZAP2D) has been used to compute the flow past a NACA 0012 airfoil at Mach numbers ranging from 0.3 to 0.84 near the two-dimensional airfoil C(lmax) point for a Reynolds number of 3 million. For these cases, the grid domain size can be reduced to 3 chord lengths with less than 3-percent loss in accuracy for freestream Mach numbers through 0.8. Earlier validation work with ZAP2D has demonstrated a reduction in the required Navier-Stokes computation time by a factor of 4 for subsonic Mach numbers. For this more challenging condition of high lift and Mach number, the saving in CPU time is reduced to a factor of 2.

  12. 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.

  13. Simulating galactic outflows with kinetic supernova feedback

    NASA Astrophysics Data System (ADS)

    Dalla Vecchia, Claudio; Schaye, Joop

    2008-07-01

    Feedback from star formation is thought to play a key role in the formation and evolution of galaxies, but its implementation in cosmological simulations is currently hampered by a lack of numerical resolution. We present and test a subgrid recipe to model feedback from massive stars in cosmological smoothed particle hydrodynamics simulations. The energy is distributed in kinetic form among the gas particles surrounding recently formed stars. The impact of the feedback is studied using a suite of high-resolution simulations of isolated disc galaxies embedded in dark haloes with total mass 1010 and 1012h-1Msolar. We focus, in particular, on the effect of pressure forces on wind particles within the disc, which we turn off temporarily in some of our runs to mimic a recipe that has been widely used in the literature. We find that this popular recipe gives dramatically different results because (ram) pressure forces on expanding superbubbles determine both the structure of the disc and the development of large-scale outflows. Pressure forces exerted by expanding superbubbles puff up the disc, giving the dwarf galaxy an irregular morphology and creating a galactic fountain in the massive galaxy. Hydrodynamic drag within the disc results in a strong increase in the effective mass loading of the wind for the dwarf galaxy, but quenches much of the outflow in the case of the high-mass galaxy.

  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. 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.

  16. Kinetic studies of microinstabilities in toroidal plasmas: Simulation and theory

    SciTech Connect

    Lee, W.W.; Haham, T.S.; Parker, S.E.; Perkins, F.W.; Rath, S.; Rewoldt, G.; Reynders, J.V.W.; Santoro, R.A.; Tang, W.M.

    1992-12-01

    A comprehensive program for the development and use of particle simulation techniques for solving the gyrokinetic Vlasov-Maxwell equations on massively parallel computers has been carried out at Princeton Plasma Physics Laboratory. This is a key element of our ongoing theoretical efforts to systematically investigate physics issues vital to understanding tokamak plasmas. In this paper, our focus is on spatial-gradient-driven microinstabilities. Their importance is supported by the recent progress in achieving a physics-based understanding of anomalous transport in toroidal systems which has been based on the proposition that these drift-type electrostatic modes dependent on ion temperature gradient (ITG) and trapped particle effects are dominant in the bulk ( confinement'') region. Although their presence is consistent with a number of significant confinement trends, results from high temperature tokamaks such as TFTR have highlighted the need for better insight into the nonlinear properties of such instabilities in long-mean-free-path plasmas. In addressing this general issue, we report important new results including (i) the first fully toroidal 3D gyrokinetic simulation of ITG modes and (ii) realistic toroidal eigenmode calculations demonstrating the unique capability to deal with large scale kinetic behavior extending over many rational surfaces. The effects of ITG modes (iii) on the inward pinch of impurities in 3D slab geometry and (iv) on the existence of microtearing modes in 2D slab are also discussed. Finally, (v) sheared toroidal flow effects on trapped-particle modes are presented.

  17. Kinetic studies of microinstabilities in toroidal plasmas: Simulation and theory

    SciTech Connect

    Lee, W.W.; Haham, T.S.; Parker, S.E.; Perkins, F.W.; Rath, S.; Rewoldt, G.; Reynders, J.V.W.; Santoro, R.A.; Tang, W.M.

    1992-12-01

    A comprehensive program for the development and use of particle simulation techniques for solving the gyrokinetic Vlasov-Maxwell equations on massively parallel computers has been carried out at Princeton Plasma Physics Laboratory. This is a key element of our ongoing theoretical efforts to systematically investigate physics issues vital to understanding tokamak plasmas. In this paper, our focus is on spatial-gradient-driven microinstabilities. Their importance is supported by the recent progress in achieving a physics-based understanding of anomalous transport in toroidal systems which has been based on the proposition that these drift-type electrostatic modes dependent on ion temperature gradient (ITG) and trapped particle effects are dominant in the bulk (``confinement``) region. Although their presence is consistent with a number of significant confinement trends, results from high temperature tokamaks such as TFTR have highlighted the need for better insight into the nonlinear properties of such instabilities in long-mean-free-path plasmas. In addressing this general issue, we report important new results including (i) the first fully toroidal 3D gyrokinetic simulation of ITG modes and (ii) realistic toroidal eigenmode calculations demonstrating the unique capability to deal with large scale kinetic behavior extending over many rational surfaces. The effects of ITG modes (iii) on the inward pinch of impurities in 3D slab geometry and (iv) on the existence of microtearing modes in 2D slab are also discussed. Finally, (v) sheared toroidal flow effects on trapped-particle modes are presented.

  18. Hybrid (Kinetic Ion/Fluid Electron) Simulations of Reconnection Including Electron Pressure Anisotropy

    NASA Astrophysics Data System (ADS)

    Le, A.; Daughton, W. S.

    2015-12-01

    Fully kinetic simulations have shown that the structure of the thin current sheets that form during collisionless reconnection can fall into a variety of regimes depending on the electron pressure anisotropy [1]. Furthermore, recent two-fluid simulations with anisotropic electron equations of state appropriate for reconnection confirm that the electron pressure anisotropy may drive highly elongated current sheets in the reconnection exhaust [2]. While fully kinetic simulations are useful to model small regions of the Earth's magnetosphere, they are still far too expensive for global modeling. Thus, we have implemented the electron equations of state in the hybrid (kinetic ions and fluid electrons) code H3D [3], and initial 2D hybrid simulations of reconnection agree well with fully kinetic simulations. The updated hybrid code is a first step towards including electron anisotropy and full ion kinetics in global simulations of Earth's magnetosphere and laboratory experiments. [1] Le et al., Phys. Rev. Lett. 110, 135004 (2013)[2] Ohia et al., Phys. Rev. Lett. 109, 115004 (2012) [3] Karimabadi et al., Phys. Plasmas 21, 062308 (2014)

  19. 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.

  20. 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

  1. 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)

  2. 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.

  3. 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.

  4. 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.

  5. 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

  6. 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

  7. HEAT.PRO - THERMAL IMBALANCE FORCE SIMULATION AND ANALYSIS USING PDE2D

    NASA Technical Reports Server (NTRS)

    Vigue, Y.

    1994-01-01

    HEAT.PRO calculates the thermal imbalance force resulting from satellite surface heating. The heated body of a satellite re-radiates energy at a rate that is proportional to its temperature, losing the energy in the form of photons. By conservation of momentum, this momentum flux out of the body creates a reaction force against the radiation surface, and the net thermal force can be observed as a small perturbation that affects long term orbital behavior of the satellite. HEAT.PRO calculates this thermal imbalance force and then determines its effects on satellite orbits, especially where the Earth's shadowing of an orbiting satellite causes periodic changes in the spacecraft's thermal environment. HEAT.PRO implements a finite element method routine called PDE2D which incorporates material properties to determine the solar panel surface temperatures. The nodal temperatures are computed at specified time steps and are used to determine the magnitude and direction of the thermal force on the spacecraft. These calculations are based on the solar panel orientation and satellite's position with respect to the earth and sun. It is necessary to have accurate, current knowledge of surface emissivity, thermal conductivity, heat capacity, and material density. These parameters, which may change due to degradation of materials in the environment of space, influence the nodal temperatures that are computed and thus the thermal force calculations. HEAT.PRO was written in FORTRAN 77 for Cray series computers running UNICOS. The source code contains directives for and is used as input to the required partial differential equation solver, PDE2D. HEAT.PRO is available on a 9-track 1600 BPI magnetic tape in UNIX tar format (standard distribution medium) or a .25 inch streaming magnetic tape cartridge in UNIX tar format. An electronic copy of the documentation in Macintosh Microsoft Word format is included on the distribution tape. HEAT.PRO was developed in 1991. Cray and UNICOS are

  8. 2D grating simulation for X-ray phase-contrast and dark-field imaging with a Talbot interferometer

    NASA Astrophysics Data System (ADS)

    Zanette, Irene; David, Christian; Rutishauser, Simon; Weitkamp, Timm

    2010-04-01

    Talbot interferometry is a recently developed and an extremely powerful X-ray phase-contrast imaging technique. Besides giving access to ultra-high sensitivity differential phase contrast images, it also provides the dark field image, which is a map of the scattering power of the sample. In this paper we investigate the potentialities of an improved version of the interferometer, in which two dimensional gratings are used instead of standard line grids. This approach allows to overcome the difficulties that might be encountered in the images produced by a one dimensional interferometer. Among these limitations there are the phase wrapping and quantitative phase retrieval problems and the directionality of the differential phase and dark-field signals. The feasibility of the 2D Talbot interferometer has been studied with a numerical simulation on the performances of its optical components under different circumstances. The gratings can be obtained either by an ad hoc fabrication of the 2D structures or by a superposition of two perpendicular linear grids. Through this simulation it has been possible to find the best parameters for a practical implementation of the 2D Talbot interferometer.

  9. 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.

  10. Numerical Simulations of High-Frequency Respiratory Flows in 2D and 3D Lung Bifurcation Models

    NASA Astrophysics Data System (ADS)

    Chen, Zixi; Parameswaran, Shamini; Hu, Yingying; He, Zhaoming; Raj, Rishi; Parameswaran, Siva

    2014-07-01

    To better understand the human pulmonary system and optimize the high-frequency oscillatory ventilation (HFOV) design, numerical simulations were conducted under normal breathing frequency and HFOV condition using a CFD code Ansys Fluent and its user-defined C programs. 2D and 3D double bifurcating lung models were created, and the geometry corresponds to fifth to seventh generations of airways with the dimensions based on the Weibel's pulmonary model. Computations were carried out for different Reynolds numbers (Re = 400 and 1000) and Womersley numbers (α = 4 and 16) to study the air flow fields, gas transportation, and wall shear stresses in the lung airways. Flow structure was compared with experimental results. Both 2D and 3D numerical models successfully reproduced many results observed in the experiment. The oxygen concentration distribution in the lung model was investigated to analyze the influence of flow oscillation on gas transport inside the lung model.

  11. SAGE 2D and 3D Simulations of the Explosive Venting of Supercritical Fluids Through Porous Media

    NASA Astrophysics Data System (ADS)

    Weaver, R.; Gisler, G.; Svensen, H.; Mazzini, A.

    2008-12-01

    Magmatic intrusive events in large igneous provinces heat sedimentary country rock leading to the eventual release of volatiles. This has been proposed as a contributor to climate change and other environmental impacts. By means of numerical simulations, we examine ways in which these volatiles can be released explosively from depth. Gases and fluids cooked out of country rock by metamorphic heating may be confined for a time by impermeable clays or other barriers, developing high pressures and supercritical fluids. If confinement is suddenly breached (by an earthquake for example) in such a way that the fluid has access to porous sediments, a violent eruption of a non-magmatic mixture of fluid and sediment may result. Surface manifestations of these events could be hydrothermal vent complexes, kimberlite pipes, pockmarks, or mud volcanoes. These are widespread on Earth, especially in large igneous provinces, as in the Karoo Basin of South Africa, the North Sea off the Norwegian margin, and the Siberian Traps. We have performed 2D and 3D simulations with the Sage hydrocode (from Los Alamos and Science Applications International) of supercritical venting in a variety of geometries and configurations. The simulations show several different patterns of propagation and fracturing in porous or otherwise weakened overburden, dependent on depth, source conditions (fluid availability, temperature, and pressure), and manner of confinement breach. Results will be given for a variety of 2D and 3D simulations of these events exploring the release of volatiles into the atmosphere.

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

    DOE PAGESBeta

    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

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

    PubMed

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

    2016-05-21

    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 used 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. The simulated spectra indicates 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. PMID:27208967

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

    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 used 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. The simulated spectra indicates 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.

  15. Tracer dispersion simulation in low wind speed conditions with a new 2D Langevin equation system

    NASA Astrophysics Data System (ADS)

    Anfossi, D.; Alessandrini, S.; Trini Castelli, S.; Ferrero, E.; Oettl, D.; Degrazia, G.

    The simulation of atmospheric dispersion in low wind speed conditions (LW) is still recognised as a challenge for modellers. Recently, a new system of two coupled Langevin equations that explicitly accounts for meandering has been proposed. It is based on the study of turbulence and dispersion properties in LW. The new system was implemented in the Lagrangian stochastic particle models LAMBDA and GRAL. In this paper we present simulations with this new approach applying it to the tracer experiments carried out in LW by Idaho National Engineering Laboratory (INEL, USA) in 1974 and by the Graz University of Technology and CNR-Torino near Graz in 2003. To assess the improvement obtained with the present model with respect to previous models not taking into account the meandering effect, the simulations for the INEL experiments were also performed with the old version of LAMBDA. The results of the comparisons clearly indicate that the new approach improves the simulation results.

  16. 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.

  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. 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.

  19. 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.

  20. 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.

  1. A Mass Conservative Method for Integrating 1-D Vadose Zone Simulations Discretized in the Moisture Content Domain with 2-D Groundwater Interflow Simulations

    NASA Astrophysics Data System (ADS)

    Steinke, R. C.

    2015-12-01

    Discretizing 1-D vadose zone simulations in the moisture content domain, such as is done in the Talbot-Ogden method, provides some advantages over discretizing in depth, such as is done in Richards' Equation. These advantages include inherent mass conservation and lower computational cost. However, doing so presents a difficulty for integration with 2-D groundwater interflow simulations. The equations of motion of the bins of discrete moisture content take the depth of the water table as an input. They do not produce it as an output. Finding the correct water table depth so that the groundwater recharge from the 1-D vadose zone simulation mass balances with the lateral flows from the 2-D groundwater interflow simulation was a previously unsolved problem. In this paper we present a net-groundwater-recharge method to solve to this problem and compare it with the source-term method used with Richards' Equation.

  2. 2D and 3D PIC-MCC simulations of a low temperature magnetized plasma on CPU and GPU

    NASA Astrophysics Data System (ADS)

    Claustre, Jonathan; Chaudhury, Bhaskar; Fubiani, Gwenael; Boeuf, Jean-Pierre

    2012-10-01

    A Particle-In-Cell Monte Carlo Collisions model is used to described plasma transport in a low temperature magnetized plasma under conditions similar to those of the negative ion source for the neutral beam injector of ITER. A large diamagnetic electron current is present in the plasma because of the electron pressure gradient between the ICP driver of the source and the entrance of the magnetic filter, and is directed toward the chamber walls. The plasma potential adjusts to limit the diamagnetic electron current to the wall, leading to large electron current flow through the filter, and to a non uniform plasma density in the region between magnetic filter and extracting grids. On the basis of the PIC-MCC simulation results, we describe the plasma properties and electron current density distributions through the filter in 2D and 3D situations and use these models to better understand plasma transport across the filter in these conditions. We also present comparisons between computation times of two PIC-MCC simulation codes that have been developed for operations on standard CPU (Central Processing Units, code in Fortran) and on GPU (Graphics Processing Units, code in CUDA). The results show that the GPU simulation is about 25 times faster than the CPU one for a 2D domain with 512x512 grid points. The computation time ratio increases with the number of grid points.

  3. 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

  4. The 2-D simulations of the NRL (Naval Research Laboratory) laser experiment

    NASA Astrophysics Data System (ADS)

    Lyon, J. G.

    1985-05-01

    Two-dimensional gas-dynamic simulations of the NRL laser experiment have been performed to study the formation of aneurysms in the blast wave and to study the formation of structure internal to the blast front itself. In one set of simulations the debris shell was perturbed sinusoidally in mass and position and also perturbed to mimic the action of a slow jet of material leaving the target at slower speeds than the bulk of the debris. In all cases the blast wave remained stable to any aneurysm-like instability. Internal structure, however, was quite easily produced and grew as a function of time. In the other set of simulations the effect of a pre-heated channel upon the propagation of the blast wave was examined. Bulges in the blast wave shock front were produced in these simulations that could be the beginning of the aneurysm phenomenon, but the preheated channel by itself appears to be insufficient to produce the observed aneurysm.

  5. A convergent 2D finite-difference scheme for the Dirac–Poisson system and the simulation of graphene

    SciTech Connect

    Brinkman, D.; Heitzinger, C.; Markowich, P.A.

    2014-01-15

    We present a convergent finite-difference scheme of second order in both space and time for the 2D electromagnetic Dirac equation. We apply this method in the self-consistent Dirac–Poisson system to the simulation of graphene. The model is justified for low energies, where the particles have wave vectors sufficiently close to the Dirac points. In particular, we demonstrate that our method can be used to calculate solutions of the Dirac–Poisson system where potentials act as beam splitters or Veselago lenses.

  6. 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.

  7. Simulation with cells in vitro of tamoxifen treatment in premenopausal breast cancer patients with different CYP2D6 genotypes

    PubMed Central

    Maximov, Philipp Y; McDaniel, Russell E; Fernandes, Daphne J; Korostyshevskiy, Valeriy R; Bhatta, Puspanjali; Mürdter, Thomas E; Flockhart, David A; Jordan, V Craig

    2014-01-01

    Background and Purpose Tamoxifen is a prodrug that is metabolically activated by 4-hydroxylation to the potent primary metabolite 4-hydroxytamoxifen (4OHT) or via another primary metabolite N-desmethyltamoxifen (NDMTAM) to a biologically active secondary metabolite endoxifen through a cytochrome P450 2D6 variant system (CYP2D6). To elucidate the mechanism of action of tamoxifen and the importance of endoxifen for its effect, we determined the anti-oestrogenic efficacy of tamoxifen and its metabolites, including endoxifen, at concentrations corresponding to serum levels measured in breast cancer patients with various CYP2D6 genotypes (simulating tamoxifen treatment). Experimental Approach The biological effects of tamoxifen and its metabolites on cell growth and oestrogen-responsive gene modulation were evaluated in a panel of oestrogen receptor-positive breast cancer cell lines. Actual clinical levels of tamoxifen metabolites in breast cancer patients were used in vitro along with actual levels of oestrogens observed in premenopausal patients taking tamoxifen. Key Results Tamoxifen and its primary metabolites (4OHT and NDMTAM) only partially inhibited the stimulant effects of oestrogen on cells. The addition of endoxifen at concentrations corresponding to different CYP2D6 genotypes was found to enhance the anti-oestrogenic effect of tamoxifen and its metabolites with an efficacy that correlated with the concentration of endoxifen; at concentrations corresponding to the extensive metabolizer genotype it further inhibited the actions of oestrogen. In contrast, lower concentrations of endoxifen (intermediate and poor metabolizers) had little or no anti-oestrogenic effects. Conclusions and Implications Endoxifen may be a clinically relevant metabolite in premenopausal patients as it provides additional anti-oestrogenic actions during tamoxifen treatment. PMID:25073551

  8. Reliability of astrophysical jet simulations in 2D. On inter-code reliability and numerical convergence

    NASA Astrophysics Data System (ADS)

    Krause, M.; Camenzind, M.

    2001-12-01

    In the present paper, we examine the convergence behavior and inter-code reliability of astrophysical jet simulations in axial symmetry. We consider both pure hydrodynamic jets and jets with a dynamically significant magnetic field. The setups were chosen to match the setups of two other publications, and recomputed with the MHD code NIRVANA. We show that NIRVANA and the two other codes give comparable, but not identical results. We explain the differences by the different application of artificial viscosity in the three codes and numerical details, which can be summarized in a resolution effect, in the case without magnetic field: NIRVANA turns out to be a fair code of medium efficiency. It needs approximately twice the resolution as the code by Lind (Lind et al. 1989) and half the resolution as the code by Kössl (Kössl & Müller 1988). We find that some global properties of a hydrodynamical jet simulation, like e.g. the bow shock velocity, converge at 100 points per beam radius (ppb) with NIRVANA. The situation is quite different after switching on the toroidal magnetic field: in this case, global properties converge even at 10 ppb. In both cases, details of the inner jet structure and especially the terminal shock region are still insufficiently resolved, even at our highest resolution of 70 ppb in the magnetized case and 400 ppb for the pure hydrodynamic jet. The magnetized jet even suffers from a fatal retreat of the Mach disk towards the inflow boundary, which indicates that this simulation does not converge, in the end. This is also in definite disagreement with earlier simulations, and challenges further studies of the problem with other codes. In the case of our highest resolution simulation, we can report two new features: first, small scale Kelvin-Helmholtz instabilities are excited at the contact discontinuity next to the jet head. This slows down the development of the long wavelength Kelvin-Helmholtz instability and its turbulent cascade to smaller

  9. 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

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

    DOE PAGESBeta

    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

  11. 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.

  12. Seismic wavefield propagation in 2D anisotropic media: Ray theory versus wave-equation simulation

    NASA Astrophysics Data System (ADS)

    Bai, Chao-ying; Hu, Guang-yi; Zhang, Yan-teng; Li, Zhong-sheng

    2014-05-01

    Despite the ray theory that is based on the high frequency assumption of the elastic wave-equation, the ray theory and the wave-equation simulation methods should be mutually proof of each other and hence jointly developed, but in fact parallel independent progressively. For this reason, in this paper we try an alternative way to mutually verify and test the computational accuracy and the solution correctness of both the ray theory (the multistage irregular shortest-path method) and the wave-equation simulation method (both the staggered finite difference method and the pseudo-spectral method) in anisotropic VTI and TTI media. Through the analysis and comparison of wavefield snapshot, common source gather profile and synthetic seismogram, it is able not only to verify the accuracy and correctness of each of the methods at least for kinematic features, but also to thoroughly understand the kinematic and dynamic features of the wave propagation in anisotropic media. The results show that both the staggered finite difference method and the pseudo-spectral method are able to yield the same results even for complex anisotropic media (such as a fault model); the multistage irregular shortest-path method is capable of predicting similar kinematic features as the wave-equation simulation method does, which can be used to mutually test each other for methodology accuracy and solution correctness. In addition, with the aid of the ray tracing results, it is easy to identify the multi-phases (or multiples) in the wavefield snapshot, common source point gather seismic section and synthetic seismogram predicted by the wave-equation simulation method, which is a key issue for later seismic application.

  13. 2-D transmitral flows simulation by means of the immersed boundary method on unstructured grids

    NASA Astrophysics Data System (ADS)

    Denaro, F. M.; Sarghini, F.

    2002-04-01

    Interaction between computational fluid dynamics and clinical researches recently allowed a deeper understanding of the physiology of complex phenomena involving cardio-vascular mechanisms. The aim of this paper is to develop a simplified numerical model based on the Immersed Boundary Method and to perform numerical simulations in order to study the cardiac diastolic phase during which the left ventricle is filled with blood flowing from the atrium throughout the mitral valve. As one of the diagnostic problems to be faced by clinicians is the lack of a univocal definition of the diastolic performance from the velocity measurements obtained by Eco-Doppler techniques, numerical simulations are supposed to provide an insight both into the physics of the diastole and into the interpretation of experimental data. An innovative application of the Immersed Boundary Method on unstructured grids is presented, fulfilling accuracy requirements related to the development of a thin boundary layer along the moving immersed boundary. It appears that this coupling between unstructured meshes and the Immersed Boundary Method is a promising technique when a wide range of spatial scales is involved together with a moving boundary. Numerical simulations are performed in a range of physiological parameters and a qualitative comparison with experimental data is presented, in order to demonstrate that, despite the simplified model, the main physiological characteristics of the diastole are well represented. Copyright

  14. 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.

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

    DOE PAGESBeta

    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

  16. 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

  17. 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

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. Gyrokinetic simulations of 2D magnetic reconnection turbulence in guide fields

    NASA Astrophysics Data System (ADS)

    Terry, P. W.; Pueschel, M. J.; Jenko, F.; Zweibel, E.; Zhdankin, V.; Told, D.

    2012-10-01

    Following the analyses in [M.J. Pueschel et al., Phys. Plasmas 18, 112102 (2011)], a study of turbulence in driven reconnection is commenced, with a sinusoidal current sheet providing the drive through a Krook-type operator in a bi-periodic box. Simulations with the Gene code cover all relevant physical parameters, allowing for encompassing comparisons with expectations from linear simulations. A central observed feature are coherent circular current structures which may be identified as plasmoids. These objects move randomly in the plane perpendicular to the guide field, and may either disappear again after some time or instead merge with one another---the setup can thus be described as turbulence driven by reconnection, but simultaneously creating its own reconnection. Such merger events are associated with large bursts in the heating rate jE, and display strong non-Maxwellian components of the distribution function in parallel velocity space. The plasmoid energetics are studied, as are their ability to produce populations of fast particles. Statistics of such populations are used to facilitate direct comparisons with astrophysical scenarios of energetic particle production.

  3. Quantitative comparisons between experimentally measured 2-D carbon radiation and Monte Carlo impurity (MCI) code simulations

    SciTech Connect

    Evans, T.E.; Leonard, A.W.; West, W.P.; Finkenthal, D.F.; Fenstermacher, M.E.; Porter, G.D.

    1998-08-01

    Experimentally measured carbon line emissions and total radiated power distributions from the DIII-D divertor and Scrape-Off Layer (SOL) are compared to those calculated with the Monte Carlo Impurity (MCI) model. A UEDGE background plasma is used in MCI with the Roth and Garcia-Rosales (RG-R) chemical sputtering model and/or one of six physical sputtering models. While results from these simulations do not reproduce all of the features seen in the experimentally measured radiation patterns, the total radiated power calculated in MCI is in relatively good agreement with that measured by the DIII-D bolometric system when the Smith78 physical sputtering model is coupled to RG-R chemical sputtering in an unaltered UEDGE plasma. Alternatively, MCI simulations done with UEDGE background ion temperatures along the divertor target plates adjusted to better match those measured in the experiment resulted in three physical sputtering models which when coupled to the RG-R model gave a total radiated power that was within 10% of measured value.

  4. KINETIC STUDIES OF SIMULATED POLLUTED ATMOSPHERES

    EPA Science Inventory

    The kinetics and reaction mechanisms of several important atmospheric contaminants - SO2, formaldehyde, nitrous acid, and the nitrosamines - were assessed to help quantify some key aspects of the chemistry of polluted atmospheres. The reactions and lifetimes of excited sulfur dio...

  5. 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.

  6. 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.

  7. SIMULATION REAL SCALE EXPERIMENT ON LEVEE BREACH USING 2D SHALLOW FLOW MODEL

    NASA Astrophysics Data System (ADS)

    Zenno, Hiroki; Iwasaki, Toshiki; Shimizu, Yasuyuki; Kimura, Ichiro

    Flood in rivers is a common disaster all over the world. If a levee breach happens, it sometimes causes a fatal disaster. In addition, many buildings, urban facilities, lifelines, etc. are seriously damaged. Detailed mechanism of a levee breach has not been clarified yet. Therefore, it is important to predict the collapsing process of riverbank and behavior of overtop flow for reducing damage. We applied a two-dimensional shallow flow computational model to levee breach phenomena caused by overflow and the performance of the model was elucidated. A calibration of the numerical model is made through the comparison with field experimental data. Recently, a real-scale experiment on a levee breach was carried out at the Chiyoda Experimental Channel in Hokkaido, Japan. We performed the computation under the same conditions in the experiment. The computational results showed the excellent performance for simulating levee breach phenomena.

  8. Simulating HFIR Core Thermal Hydraulics Using 3D-2D Model Coupling

    SciTech Connect

    Travis, Adam R; Freels, James D; Ekici, Kivanc

    2013-01-01

    A model utilizing interdimensional variable coupling is presented for simulating the thermal hydraulic interactions of the High Flux Isotope Reactor (HFIR) core at Oak Ridge National Laboratory (ORNL). The model s domain consists of a single, explicitly represented three-dimensional fuel plate and a simplified two-dimensional coolant channel slice. In simplifying the coolant channel, and thus the number of mesh points in which the Navier-Stokes equations must be solved, the computational cost and solution time are both greatly reduced. In order for the reduced-dimension coolant channel to interact with the explicitly represented fuel plate, however, interdimensional variable coupling must be enacted along all shared boundaries. The primary focus of this paper is in detailing the collection, storage, passage, and application of variables across this interdimensional interface. Comparisons are made showing the general speed-up associated with this simplified coupled model.

  9. 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.

  10. 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.

  11. 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.

  12. Power production locality of bluff body flutter mills using fully coupled 2D direct numerical simulation

    NASA Astrophysics Data System (ADS)

    Kuhl, J. M.; Desjardin, P. E.

    2012-01-01

    Two-dimensional, fully coupled direct numerical simulations (DNS) are conducted to examine the local energy dynamics of a flexible cantilevered plate in the wake of a two-dimensional circular cylinder. The motion of the cantilevered plate is described using a finite element formulation and a fully compressible, finite volume Navier Stokes solver is used to compute the flow field. A sharp interface level set method is employed in conjunction with a ghost fluid method to describe the immersed boundaries of the bluff body and flexible plate. DNS is first conducted to validate the numerical methodology and compared with previous studies of flexible cantilevered plates and flow over bluff bodies; excellent agreement with previous results is observed. A newly defined power production/loss geometry metric is introduced based on surface curvature and plate velocity. The metric is found to be useful for determining which sections of the plate will produce energy based on curvature and deflection rate. Scatter plots and probability measures are presented showing a high correlation between the direction of energy transfer (i.e., to or from the plate) and the sign of the newly defined curvature-deflection-rate metric. The findings from this study suggest that a simple local geometry/kinematic based metric can be devised to aid in the development and design of flexible wind energy harvesting flutter mills.

  13. 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).

  14. 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

  15. 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.

  16. 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

  17. 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…

  18. 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)

  19. Three-dimensional kinetic open boundary simulation of driven reconnection for TS-3 laboratory plasma merging experiment

    NASA Astrophysics Data System (ADS)

    Copinger, Patrick; Horiuchi, Ritoku; Tanabe, Hiroshi; Inoue, Shiz; Ono, Yasushi

    2011-10-01

    Using the PArticle Simulation of driven Magnetic reconnection for an Open boundary (PASMO) with parameters similar to the University of Tokyo Spherical Torus (TS-3) experiments a fully kinetic electromagnetic simulation is performed. Upstream boundary conditions in the simulation are modeled after electric fields calculated from measured TS-3 magnetic probe data. Ion temperature measurements from 2-D ion Doppler spectroscopy as well as magnetic probe data are compared with the simulation results. Particle acceleration is investigated through calculation of trajectories based on electromagnetic simulation data and a non-thermal distribution.

  20. 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.

  1. Simulations of magnetic reconnection with Parsek2D-MLMD, a new Multi Level Multi Domain (MLMD) Implicit Moment Method (IMM) Particle in Cell (PIC) code

    NASA Astrophysics Data System (ADS)

    Innocenti, M.; Beck, A.; Lapenta, G.; Markidis, S.

    2012-12-01

    The kinetic simulation of intrinsically multi scale processes such as magnetic reconnection events with realistic mass ratios is a daunting task for explicit Particle In Cell (PIC) codes, which require to use resolutions of the order of the electron Debye length even when simulating dramatically bigger domains. As an example, a simulation of reconnection in the magnetotail, with domain sizes of the order of 20 di x 10 di (˜ 7.2 106 m x 3.6 106 m, with di being the ion skin depth) and a resolution of λD,e= 687 m, with λD,e the electron Debye length, requires the astounding number of 10500 x 5240 cells. Higher grid spacings can be used if the simulation is performed with an implicit PIC code, which substitutes a much less strict accuracy constraint to the stability constraint of explicit PIC codes. The same reconnection problem as before can be simulated, with an implicit PIC code resolving the scale of interest of de /2 instead of the electron Debye length (de is the electron skin depth), with the much more manageable number of 1920 x 958 cells. However, an even smaller number of cells can be used if, instead of using the same, high resolution on the entire domain, the domain to simulate is divided into subdomains each resolved with a grid spacing related to the physical scale of interest in the specific subdomain. In the case of reconnection, the division which immediately springs to mind is between electron diffusion region, ion diffusion region and outer region, where resolutions respectively of the order of fractions of the electron skin depth, of the ion skin depth and bigger can be used. We present here a new Multi Level Multi Domain (MLMD) Implicit Moment Method (IMM) Particle In Cell (PIC) code, Parsek2D-MLMD, able to perform simulations of magnetic reconnection where the expensive high resolutions are used only when needed, while the rest of the domain is simulated with grid spacings chosen according to the local scales of interest. The major difference

  2. 2D Numerical Model And Self-Consistent Particle-In-Cell Simulations Of Coherent Synchrotron Radiation

    NASA Astrophysics Data System (ADS)

    Kwan, Thomas; Huang, Chengkun; Carlsten, Bruce

    2012-10-01

    Understanding CSR effects in a bunch compressor requires accurate and self-consistent dynamical simulations accounting for the realistic beam shape and parameters, transient dynamics and possibly a material boundary. We first extend the well-known 1D CSR model into two dimensions and develop a simple numerical algorithm based on the Lienard-Wiechert formula for the electric field of a stiff beam. This numerical model includes the 2D spatial dependence of the field in the bending plane and is accurate for arbitrary beam energy. It also removes the singularity in space charge field presented in a 1D model. Good agreement is obtained with 1D CSR analytic [1] result for FEL related beam parameters but deviations are also found for low-energy or large spot size beams and off-axis fields. We also employ fully electromagnetic Particle-In-Cell (PIC) simulations for self-consistent CSR modeling. The relatively large numerical phase error and anisotropy in a standard PIC algorithm is improved with a high order Finite Difference Time Domain scheme. Detail self-consistent PIC simulations of the CSR fields and beam dynamics will be presented and discussed.

  3. Structure of kinetic/non-kinetic scale velocity shear layers and associated Kelvin-Helmholtz vortices: particle simulations

    NASA Astrophysics Data System (ADS)

    Nakamura, T.; Hasegawa, H.; Shinohara, I.

    2009-12-01

    Recent in-situ observations have revealed that Kelvin-Helmholtz (KH) vortices can roll-up not only at the Earth's magnetopause but also at the Mercury's magnetopause. Since kinetic effects cannot be neglected in Mercury-like small-scale situations, to universally understand the structure of the KH vortex the kinetic effects should be considered. Thus, in this study, we have performed 2D full particle (EM-PIC) simulations of KH vortices arising from kinetic and non-kinetic scale velocity shear layers. In this study, we focus on the basic situation in which the initial density, temperature and magnetic field are uniform and the magnetic field is perpendicular to the k-vector of KH instability. First, we investigated the kinetic equilibrium of velocity shear layers. In our simulation settings, particles are initialized with shifted Maxwellian velocity distributions having a bulk flow Vx0=±V0*tanh(Y/D0), where D0 is the initial half thickness of the velocity shear layer and V0 is the initial velocity jump across the shear layer. The +V0 (-V0) case corresponds to the dawn (dusk) case of the Earth’s and Mercury's situations. The Maxwellian loading of the particles, however, is only an approximation of equilibrium conditions, and past kinetic studies have shown that the true equilibrium condition is affected by the ion gyro-motion especially when D0<ρi, where ρi is the ion gyro radius. In this study, to exactly understand ion kinetic effects to the true equilibrium of various-scale velocity shear layer, we performed a parameter survey of D0 and V0. As a result, we found that in all cases until about 10 ion gyro-cycles the shear layer reaches the kinetic equilibrium, and further that when D0<ρi the thickness of the shear layer in the kinetic equilibrium always becomes 2ρi. It means there is a low threshold of the velocity shear layer which is determined by ρi. Moreover, we also found that the low threshold of the thickness in the dawn (dusk) case becomes thicker

  4. Spectrum simulation of rough and nanostructured targets from their 2D and 3D image by Monte Carlo methods

    NASA Astrophysics Data System (ADS)

    Schiettekatte, François; Chicoine, Martin

    2016-03-01

    Corteo is a program that implements Monte Carlo (MC) method to simulate ion beam analysis (IBA) spectra of several techniques by following the ions trajectory until a sufficiently large fraction of them reach the detector to generate a spectrum. Hence, it fully accounts for effects such as multiple scattering (MS). Here, a version of Corteo is presented where the target can be a 2D or 3D image. This image can be derived from micrographs where the different compounds are identified, therefore bringing extra information into the solution of an IBA spectrum, and potentially significantly constraining the solution. The image intrinsically includes many details such as the actual surface or interfacial roughness, or actual nanostructures shape and distribution. This can for example lead to the unambiguous identification of structures stoichiometry in a layer, or at least to better constraints on their composition. Because MC computes in details the trajectory of the ions, it simulates accurately many of its aspects such as ions coming back into the target after leaving it (re-entry), as well as going through a variety of nanostructures shapes and orientations. We show how, for example, as the ions angle of incidence becomes shallower than the inclination distribution of a rough surface, this process tends to make the effective roughness smaller in a comparable 1D simulation (i.e. narrower thickness distribution in a comparable slab simulation). Also, in ordered nanostructures, target re-entry can lead to replications of a peak in a spectrum. In addition, bitmap description of the target can be used to simulate depth profiles such as those resulting from ion implantation, diffusion, and intermixing. Other improvements to Corteo include the possibility to interpolate the cross-section in angle-energy tables, and the generation of energy-depth maps.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. Kinetic Simulations of Ladder Climbing and Autoresonance of Plasma Waves

    NASA Astrophysics Data System (ADS)

    Kaminski, Erez; Barth, Ido; Fisch, Nat; Dodin, Ilya

    2015-11-01

    Quantum like Ladder Climbing and Autoresonance of classical Langmuir waves in bounded plasmas are numerically studied within a kinetic model and compared with earlier fluid model simulations. Both dynamical solutions are excited and controlled via chirped modulations of the background density that preserve the plasma wave quanta. Landau damping determines the system's maximal stable level, imposing a kinetic limit on the maximal level of the Ladder Climbing or Autoresonance dynamics. Vlasov simulations are employed to test the kinetic stability of both dynamics and to find the kinetic limit for different system's parameters. This work was Supported by NNSA grant DE274-FG52-08NA28553, DOE contract DE-AC02-09CH11466, and DTRA grant HDTRA1-11-1-0037.

  10. 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

  11. 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.

  12. 2D fluid-analytical simulation of electromagnetic effects in low pressure, high frequency electronegative capacitive discharges

    NASA Astrophysics Data System (ADS)

    Kawamura, E.; Lichtenberg, A. J.; Lieberman, M. A.; Marakhtanov, A. M.

    2016-06-01

    A fast 2D axisymmetric fluid-analytical multifrequency capacitively coupled plasma (CCP) reactor code is used to study center high nonuniformity in a low pressure electronegative chlorine discharge. In the code, a time-independent Helmholtz wave equation is used to solve for the capacitive fields in the linearized frequency domain. This eliminates the time dependence from the electromagnetic (EM) solve, greatly speeding up the simulations at the cost of neglecting higher harmonics. However, since the code allows up to three driving frequencies, we can add the two most important harmonics to the CCP simulations as the second and third input frequencies. The amplitude and phase of these harmonics are estimated by using a recently developed 1D radial nonlinear transmission line (TL) model of a highly asymmetric cylindrical discharge (Lieberman et al 2015 Plasma Sources Sci. Technol. 24 055011). We find that at higher applied frequencies, the higher harmonics contribute significantly to the center high nonuniformity due to their shorter plasma wavelengths.

  13. 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.

  14. Simulations of P-SV wave scattering due to cracks by the 2-D finite difference method

    NASA Astrophysics Data System (ADS)

    Suzuki, Yuji; Shiina, Takahiro; Kawahara, Jun; Okamoto, Taro; Miyashita, Kaoru

    2013-12-01

    We simulate P-SV wave scattering by 2-D parallel cracks using the finite difference method (FDM). Here, special emphasis is put on simplicity; we apply a standard FDM (second-order velocity-stress scheme with a staggered grid) to media including traction-free, infinitesimally thin cracks, which are expressed in a simple manner. As an accuracy test of the present method, we calculate the displacement discontinuity along an isolated crack caused by harmonic waves using the method, which is compared with the corresponding results based on a reliable boundary integral equation method. The test resultantly indicates that the present method yields sufficient accuracy. As an application of this method, we also simulate wave propagation in media with randomly distributed cracks. We experimentally determine the attenuation and velocity dispersion induced by scattering from the synthetic seismograms, using a waveform averaging technique. It is shown that the results are well explained by a theory based on the Foldy approximation, if the crack density is sufficiently low. The theory appears valid with a crack density up to at least 0.1 for SV wave incidence, whereas the validity limit appears lower for P wave incidence.

  15. Simulations of the anisotropic kinetic and magnetic alpha effects

    NASA Astrophysics Data System (ADS)

    Brandenburg, A.; Subramanian, K.

    2007-07-01

    Using simulations of isotropically forced helical turbulence the contributions to kinetic and magnetic alpha effects are computed. It is shown that for the parameter regimes considered in an earlier publication (Brandenburg & Subramanian 2005), the expressions for isotropic and anisotropic alpha effects give quantitatively similar results. Both kinetic and magnetic alpha effects are proportional to a relaxation time whose value, in units of the turnover time, is shown to be approximately unity and independent of the magnetic Reynolds number.

  16. 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.

  17. Debris Flow Simulation using FLO-2D on the 2004 Landslide Area of Real, General Nakar, and Infanta, Philippines

    NASA Astrophysics Data System (ADS)

    Llanes, F.; dela Resma, M.; Ferrer, P.; Realino, V.; Aquino, D. T.; Eco, R. C.; Lagmay, A.

    2013-12-01

    From November 14 to December 3, 2004, Luzon Island was ravaged by 4 successive typhoons: Typhoon Mufia, Tropical Storm Merbok, Tropical Depression Winnie, and Super Typhoon Nanmadol. Tropical Depression Winnie was the most destructive of the four when it triggered landslides on November 29 that devastated the municipalities of Infanta, General Nakar, and Real in Quezon Province, southeast Luzon. Winnie formed east of Central Luzon on November 27 before it moved west-northwestward over southeastern Luzon on November 29. A total of 1,068 lives were lost and more than USD 170 million worth of damages to crops and infrastructure were incurred from the landslides triggered by Typhoon Winnie on November 29 and the flooding caused by the 4 typhoons. FLO-2D, a flood routing software for generating flood and debris flow hazard maps, was utilized to simulate the debris flows that could potentially affect the study area. Based from the rainfall intensity-duration-frequency analysis, the cumulative rainfall from typhoon Winnie on November 29 which was approximately 342 mm over a 9-hour period was classified within a 100-year return period. The Infanta station of the Philippine Atmospheric Geophysical and Astronomical Services Administration (PAGASA) was no longer able to measure the amount of rainfall after this period because the rain gauge in that station was washed away by floods. Rainfall data with a 100-year return period was simulated over the watersheds delineated from a SAR-derived digital elevation model. The resulting debris flow hazard map was compared with results from field investigation and previous studies made on the landslide event. The simulation identified 22 barangays (villages) with a total of 45,155 people at risk of turbulent flow and flooding.

  18. A nonlocal finite difference scheme for simulation of wave propagation in 2D models with reduced numerical dispersion

    NASA Astrophysics Data System (ADS)

    Martowicz, A.; Ruzzene, M.; Staszewski, W. J.; Rimoli, J. J.; Uhl, T.

    2014-03-01

    The work deals with the reduction of numerical dispersion in simulations of wave propagation in solids. The phenomenon of numerical dispersion naturally results from time and spatial discretization present in a numerical model of mechanical continuum. Although discretization itself makes possible to model wave propagation in structures with complicated geometries and made of different materials, it inevitably causes simulation errors when improper time and length scales are chosen for the simulations domains. Therefore, by definition, any characteristic parameter for spatial and time resolution must create limitations on maximal wavenumber and frequency for a numerical model. It should be however noted that expected increase of the model quality and its functionality in terms of affordable wavenumbers, frequencies and speeds should not be achieved merely by denser mesh and reduced time integration step. The computational cost would be simply unacceptable. The authors present a nonlocal finite difference scheme with the coefficients calculated applying a Fourier series, which allows for considerable reduction of numerical dispersion. There are presented the results of analyses for 2D models, with isotropic and anisotropic materials, fulfilling the planar stress state. Reduced numerical dispersion is shown in the dispersion surfaces for longitudinal and shear waves propagating for different directions with respect to the mesh orientation and without dramatic increase of required number of nonlocal interactions. A case with the propagation of longitudinal wave in composite material is studied with given referential solution of the initial value problem for verification of the time-domain outcomes. The work gives a perspective of modeling of any type of real material dispersion according to measurements and with assumed accuracy.

  19. 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.

  20. The effect of bone fracture unevenness on ultrasound axial transmission measurements: A pilot 2D simulation study

    NASA Astrophysics Data System (ADS)

    Machado, Christiano B.; Pereira, Wagner C. A.; Padilla, Frédéric; Laugier, Pascal

    2012-05-01

    Ultrasound axial transmission (UAT) has been proposed to the diagnosis and follow-up of fracture healing. Some researchers have already pointed out the influence of fracture length, geometry and callus composition on the ultrasound time-of-flight and attenuation, with experimental and simulation studies. The aim of this work was to develop a pilot study on the effect of bone fracture unevenness on UAT measurements. Two-dimensional (2D) numerical simulations of ultrasound wave propagation were run using a custom-made finite-difference time domain code (SimSonic2D). Numerical models were composed of two 4-mm thick bone plates, with fracture lengths varying from 0 to 4 mm. For each case, an upward (UWun) and downward (DWun) unevenness of 0.5, 1.0 and 1.5 mm was implemented in the second plate. The 1-MHz emitter and receptor transducers were placed at 40 mm from each other, 20 mm apart from the center fracture. Two configurations were considered: 1.5 mm above the plates (for the 0-mm unevenness case) and transducers in contact with bone plate. For each situation, the time-of-flight of the first arriving signal (TOFFAS) and the FAS energy amplitude loss measured by the sound pressure level (SPLFAS) were computed. Results showed that there was a linear increase in TOFFAS with increasing fracture length, and a decrease of SPLFAS with the presence of a discontinuity. TOFFAS values were decreased with UWun (-0.87 μs for UWun = 1.5 mm), and increased with DWun (+0.99 μs for DWun = 1.5 mm). The SPLFAS increased with both UWun (+3.54 dB for UWun = 1.5 mm) and DWun (+8.15 dB for DWun = 1.5 mm). Both parameters showed the same variability. When transducers were put in contact with bone surface, fracture unevenness had no influence on TOF and SPL estimates. Previous works have already demonstrated that a fracture of 3 mm can increase TOFFAS in an order of 1 μs. Considering these preliminary results, it can be concluded that, although the variable fracture unevenness (until 1

  1. On the parameterization of 1D vertical mixing in planetary atmospheres: insights from 2D and 3D simulations

    NASA Astrophysics Data System (ADS)

    Zhang, Xi; Showman, Adam P.

    2015-11-01

    Most of the current atmospheric chemistry models for planets (e.g., Krasnopolsky & Parshev 1981; Yung & Demore 1982; Yung, Allen & Pinto 1984; Lavvas et al. 2008; Zhang et al. 2012) and exoplanets (e.g., Line, Liang & Yung 2010; Moses et al. 2011; Hu & Seager 2014) adopt a one-dimensional (1D) chemical-diffusion approach in the vertical coordinate. Although only a crude approximation, these 1D models have succeeded in explaining the global-averaged vertical profiles of many chemical species in observations. One of the important assumptions of these models is that all chemical species are transported via the same eddy diffusion profile--that is, the assumption is made that the eddy diffusivity is a fundamental property of the dynamics alone, and does not depend on the chemistry. Here we show that, as also noticed in the Earth community (e.g., Holton 1986), this “homogenous eddy diffusion” assumption generally breaks down. We first show analytically why the 1D eddy diffusivity must generally depend both on the horizontal eddy mixing and the chemical lifetime of the species. This implies that the long-lived species and short-lived chemical species will generally exhibit different eddy diffusion profiles, even in a given atmosphere with identical dynamics. Next, we present tracer-transport simulations in a 2D chemical-diffusion-advection model (Shia et al. 1989; Zhang, Shia & Yung 2013) and a 3D general circulation model (MITgcm, e.g., Liu & Showman 2013), for both rapid-rotating planets and tidally-locked exoplanets, to further explore the effect of chemical timescales on the eddy diffusivity. From the 2D and 3D simulation outputs, we derive effective 1D eddy diffusivity profiles for chemical tracers exhibiting a range of chemical timescales. We show that the derived eddy diffusivity can depend strongly on the horizontal eddy mixing and chemistry, although the dependences are more complex than the analytic model predicts. Overall, these results suggest that

  2. 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.

  3. 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.

  4. 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...

  5. 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).

  6. Numerical simulations of instabilities in the implosion process of inertial confined fusion in 2D cylindrical coordinates

    NASA Astrophysics Data System (ADS)

    Yong, Heng; Zhai, ChuanLei; Jiang, Song; Song, Peng; Dai, ZhenSheng; Gu, JianFa

    2016-01-01

    In this paper, we introduce a multi-material arbitrary Lagrangian and Eulerian method for the hydrodynamic radiative multi-group diffusion model in 2D cylindrical coordinates. The basic idea in the construction of the method is the following: In the Lagrangian step, a closure model of radiation-hydrodynamics is used to give the states of equations for materials in mixed cells. In the mesh rezoning step, we couple the rezoning principle with the Lagrangian interface tracking method and an Eulerian interface capturing scheme to compute interfaces sharply according to their deformation and to keep cells in good geometric quality. In the interface reconstruction step, a dual-material Moment-of-Fluid method is introduced to obtain the unique interface in mixed cells. In the remapping step, a conservative remapping algorithm of conserved quantities is presented. A number of numerical tests are carried out and the numerical results show that the new method can simulate instabilities in complex fluid field under large deformation, and are accurate and robust.

  7. FULLY KINETIC SIMULATIONS OF SLOW-MODE SHOCKS

    SciTech Connect

    W. DAUGHTON; D. WINSKE; L. YIN

    2001-05-01

    Much of the theoretical understanding concerning the structure and essential properties of the slow-mode shock has been obtained from extensive hybrid calculations in which a full kinetic description is retained for the ions while the electrons are approximated as a massless adiabatic fluid. Due to the relatively broad spatial and relatively slow temporal scales of the slow shock, one would expect this approximation to be well justified. However, implicit simulations with kinetic electrons have produced significant differences in comparison to standard hybrid results. In this work, we re-examine the importance of electron dynamics to the slow shock using one-dimensional fully kinetic simulations. We employ a simple explicit simulation technique and fully resolve all relevant spatial and temporal electron scales. The resulting shock structure and ion heating are in excellent agreement with hybrid simulations, indicating the total dissipation arising from kinetic electrons is relatively minor. However, the electron heating is somewhat larger than the corresponding hybrid simulation and clear non-Maxwellian features are observed. In the upstream region, back streaming electrons give rise to double peaked distributions while in the downstream region bi-Maxwellian distributions are observed with T{sub e{parallel}} > T{sub e{perpendicular}}.

  8. 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

  9. Kinetic Simulations of Rayleigh-Taylor Instabilities

    NASA Astrophysics Data System (ADS)

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

    2014-09-01

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

  10. 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.

  11. 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.

  12. Simulations of plasma sheaths using continuum kinetic models

    NASA Astrophysics Data System (ADS)

    Srinivasan, Bhuvana; Hakim, Ammar

    2015-11-01

    Understanding plasma sheath physics is important for the performance of devices such as Hall thrusters due to the effect of energetic particles on electrode erosion. Plasma sheath physics is studied using kinetic and multi-fluid models with relevance to secondary electron emissions and plasma-surface interactions. Continuum kinetic models are developed to directly solve the Vlasov-Poisson equation using the discontinuous Galerkin method for each of the ion and electron species. A steady-state sheath is simulated by including a simple model for a neutral fluid. Multi-fluid simulations for the plasma sheath are also performed using the discontinuous Galerkin method to solve a complete set of fluid equations for each of the ion and electron species. The kinetic plasma sheath is compared to a multi-fluid plasma sheath. Supported by Air Force Office of Scientific Research.

  13. 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.

  14. 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…

  15. 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)

  16. 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. PMID:27502169

  17. 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

  18. 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.

  19. 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.

  20. Kinetic simulations of plasmoid chain dynamics

    SciTech Connect

    Markidis, S.; Henri, P.; Lapenta, G.; Divin, A.; Goldman, M.; Newman, D.; Laure, E.

    2013-08-15

    The dynamics of a plasmoid chain is studied with three dimensional Particle-in-Cell simulations. The evolution of the system with and without a uniform guide field, whose strength is 1/3 the asymptotic magnetic field, is investigated. The plasmoid chain forms by spontaneous magnetic reconnection: the tearing instability rapidly disrupts the initial current sheet generating several small-scale plasmoids that rapidly grow in size coalescing and kinking. The plasmoid kink is mainly driven by the coalescence process. It is found that the presence of guide field strongly influences the evolution of the plasmoid chain. Without a guide field, a main reconnection site dominates and smaller reconnection regions are included in larger ones, leading to an hierarchical structure of the plasmoid-dominated current sheet. On the contrary in presence of a guide field, plasmoids have approximately the same size and the hierarchical structure does not emerge, a strong core magnetic field develops in the center of the plasmoid in the direction of the existing guide field, and bump-on-tail instability, leading to the formation of electron holes, is detected in proximity of the plasmoids.

  1. Toward Petaflop First Principles Kinetic Plasma Simulation

    NASA Astrophysics Data System (ADS)

    Bowers, Kevin

    2007-11-01

    Due to physical limitations (such as the speed of light), moving data between and even within modern microprocessors is more time consuming than performing computations. As a result, individual processor core performance is stagnant, multicore processors are ubiquitous and traditional programming styles are unable to exploit the potential of modern computers fully. This talk will discuss the architecture and implementation of the 3d electromagnetic relativistic particle-in-cell code VPIC for LANL's Roadrunner supercomputer. Roadrunner is expected to have 13,000 IBM Cell microprocessors (each Cell contains a dual threaded Power core and 8 specialized vector cores) and be capable of over a petaflop (10^15 floating point operations per second). VPIC minimizes data movement and allows vector extensions of modern processors to be utilized portably. This made it possible to port VPIC quickly while achieving unprecedented performance. The initial port performed 0.13 billion particles pushed and accumulated per second per Cell---equivalent to 1.0 billion per second per 8 Cell node or sustaining Roadrunner at 0.4 petaflop. Higher performance is likely as the port is refined. Regardless, already demonstrated performance will enable previously intractable simulations in numerous areas of plasma physics, including magnetic reconnection and laser plasma interactions.

  2. Analysis of the terrestrial ion foreshock: 2D Full-Particle simulation of a curved supercritical shock

    NASA Astrophysics Data System (ADS)

    Lembege, B.; Savoini, P.; Stienlet, J.

    2013-05-01

    Two distinct ion populations backstreaming into the solar wind have been clearly evidenced by various space missions within the quasi-perpendicular region of the ion foreshock located upstream of the Earth's Bow shock (i.e. for 45° ≤ Theta_Bn ≤ 90°, where Theta_Bn is the angle between the shock normal and the upstream magnetostatic field): (i) field-aligned ion beams (« FAB ») characterized by a gyrotropic distribution, and (ii) gyro-phase bunched ions («GPB »), characterized by a NON gyrotropic distribution. The origin of these backstreaming ions has not been clearly identified and is presently analyzed with the help of 2D PIC simulation of a curved shock, where full curvature effects, time of flight effects and both electrons and ions dynamics are fully described within a self consistent approach. Present simulations evidence that these two populations can be effectively created directly by the shock front without invoking microinstabilities. The analysis of both individual and statistical ion trajectories evidences that: (i) two new parameters, namely the interaction time DT_inter and distance of penetration L_depth into the shock wave, play a key role and allow to discriminate these two populations. "GPB" population is characterized by a very short interaction time (DT_inter = 1 to 2 Tci) in comparison to the "FAB" population (DT_inter = 2 Tci to 10 Tci) which moves back and forth between the upstream edge of the shock front and the overshoot, where tci is the upstream ion gyroperiod. (ii) the importance of the injection angle (i.e. the angle between the normal of the shock front and the gyration velocity when ions reach the shock) to understand how the reflection process takes place. (iii) "FAB" population drifts along the curved shock front scanning a large Theta_Bn range from 90°. (iv) "GPB" population is embedded within the "FAB" population near the shock front which explains the difficulty to identify such a population in the experimental

  3. Formation of coherent structures in kinetic simulations of collisionless turbulence

    NASA Astrophysics Data System (ADS)

    Roytershteyn, V.; Karimabadi, H.

    2014-12-01

    We discuss recent large-scale kinetic simulations of collisionless turbulence in two environments, the solar wind and the Earth's magnetosheath. Formation of copious coherent structures is observed in both cases, despite the facts that the geometry, characteristic plasma parameters, and driving mechanisms are drastically different between the two systems. In addition to the traditional planar current sheets, other types of coherent current structures have been observed in 3D fully kinetic simulations with initial conditions relevant to the solar wind. These structures are discussed in detail. In 3D global hybrid simulations of the interaction between solar wind and planetary magnetospheres, the foreshock dynamics driven by reflected ions is shown to have a significant impact on the structure of the bow shock, as well as on the magnetosheath turbulence. A complicated interaction between turbulence, bow shock, and global flow leads to global perturbations in the Earth's magnetosphere.

  4. Kinetic Simulations of Solar Type II Radio Burst Emission Processes

    SciTech Connect

    Ganse, Urs; Burkart, Thomas; Spanier, Felix; Vainio, Rami

    2010-03-25

    Using our kinetic Particle-in-Cell simulation code, we have examined the behavior of different plasma modes in the environment close to a CME shock front, with special focus on the modes that may contribute to the formation of type II radio bursts. Apart from electron velocity spectra, numerical dispersion plots obtained from simulation data allow for analysis of wave modes in the simulated plasma, especially showing growth and damping of these modes over time. These plots reveal features at 2omega{sub p} which are not predicted by linear wave theory, that may be results of nonlinear three wave interaction processes as theoretically predicted for type II emission processes.

  5. Measuring kinetic coefficients by molecular dynamics simulation of zone melting

    NASA Astrophysics Data System (ADS)

    Celestini, Franck; Debierre, Jean-Marc

    2002-04-01

    Molecular dynamics simulations are performed to measure the kinetic coefficient at the solid-liquid interface in pure gold. Results are obtained for the (111), (100), and (110) orientations. Both Au(100) and Au(110) are in reasonable agreement with the law proposed for collision-limited growth. For Au(111), stacking fault domains form, as first reported by Burke, Broughton, and Gilmer [J. Chem. Phys. 89, 1030 (1988)]. The consequence on the kinetics of this interface is dramatic: the measured kinetic coefficient is three times smaller than that predicted by collision-limited growth. Finally, crystallization and melting are found to be always asymmetrical and here again the effect is much more pronounced for the (111) orientation.

  6. Kinetic Monte Carlo Simulations of Void Lattice Formation During Irradiation

    SciTech Connect

    Heinisch, Howard L.; Singh, Bachu N.

    2003-12-01

    Within 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 to specifically 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 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 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.

  7. 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.

  8. 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.

  9. Simulating complex ion channel kinetics with IonChannelLab

    PubMed Central

    Covarrubias, Manuel; Sánchez-Rodríguez, Jorge E; Perez-Cornejo, Patricia; Arreola, Jorge

    2010-01-01

    In-silico simulation based on Markov chains is a powerful way to describe and predict the activity of many transport proteins including ion channels. However, modeling and simulation using realistic models of voltage- or ligand-gated ion channels exposed to a wide range of experimental conditions require building complex kinetic schemes and solving complicated differential equations. To circumvent these problems, we developed IonChannelLab a software tool that includes a user-friendly Graphical User Interface and a simulation library. This program supports channels with Ohmic or Goldman-Hodgkin-Katz behavior and can simulate the time-course of ionic and gating currents, single channel behavior and steady-state conditions. The program allows the simulation of experiments where voltage, ligand and ionic concentration are varied independently or simultaneously. PMID:20935453

  10. 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.

  11. Threshold kinetics of a solar-simulator-pumped iodine laser

    NASA Technical Reports Server (NTRS)

    Wilson, J. W.; Lee, Y.; Weaver, W. R.; Humes, D. H.; Lee, J. H.

    1984-01-01

    A model of the chemical kinetics of the n-C3F7I solar-simulator-pumped iodine laser is utilized to study the major kinetic processes associated with the threshold behavior of this experimental system. Excited-state diffusion to the cell wall is the dominant limiting factor below 5 torr. Excited-state diffusion to the cell wall is the dominant limiting factor below 5 torr. Excited-state recombination with the alkyl radical and quenching by the parent gas control threshold at higher pressures. Treatment of the hyperfine splitting and uncertainty in the pressure broadening are important factors in fixing the threshold level. In spite of scatter in the experimental data caused by instabilities in the simulator high-pressure high-pressure arc, reasonable agreement is achieved between the model and experiment. Model parameters arrived at are within the uncertainty range of values found in the literature.

  12. Kinetic simulation of a collisional shock wave in a plasma

    SciTech Connect

    Casanova, M.; Larroche, O. ); Matte, J. )

    1991-10-14

    The ion kinetic structure of a planar collisional shock front in a fully ionized plasma is investigated using a new Vlasov-Fokker-Planck code. The effects of ionic viscosity and ionic thermal conduction are found to be much larger than assumed in usual hydrodynamic plasma simulations with classical transport coefficients. This might have consequences on the numerical modeling of inertial-confinement fusion targets.

  13. 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...

  14. 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.

  15. 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).

  16. 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).

  17. ScintSim1: A new Monte Carlo simulation code for transport of optical photons in 2D arrays of scintillation detectors.

    PubMed

    Mosleh-Shirazi, Mohammad Amin; Zarrini-Monfared, Zinat; Karbasi, Sareh; Zamani, Ali

    2014-01-01

    Two-dimensional (2D) arrays of thick segmented scintillators are of interest as X-ray detectors for both 2D and 3D image-guided radiotherapy (IGRT). Their detection process involves ionizing radiation energy deposition followed by production and transport of optical photons. Only a very limited number of optical Monte Carlo simulation models exist, which has limited the number of modeling studies that have considered both stages of the detection process. We present ScintSim1, an in-house optical Monte Carlo simulation code for 2D arrays of scintillation crystals, developed in the MATLAB programming environment. The code was rewritten and revised based on an existing program for single-element detectors, with the additional capability to model 2D arrays of elements with configurable dimensions, material, etc., The code generates and follows each optical photon history through the detector element (and, in case of cross-talk, the surrounding ones) until it reaches a configurable receptor, or is attenuated. The new model was verified by testing against relevant theoretically known behaviors or quantities and the results of a validated single-element model. For both sets of comparisons, the discrepancies in the calculated quantities were all <1%. The results validate the accuracy of the new code, which is a useful tool in scintillation detector optimization. PMID:24600168

  18. ScintSim1: A new Monte Carlo simulation code for transport of optical photons in 2D arrays of scintillation detectors

    PubMed Central

    Mosleh-Shirazi, Mohammad Amin; Zarrini-Monfared, Zinat; Karbasi, Sareh; Zamani, Ali

    2014-01-01

    Two-dimensional (2D) arrays of thick segmented scintillators are of interest as X-ray detectors for both 2D and 3D image-guided radiotherapy (IGRT). Their detection process involves ionizing radiation energy deposition followed by production and transport of optical photons. Only a very limited number of optical Monte Carlo simulation models exist, which has limited the number of modeling studies that have considered both stages of the detection process. We present ScintSim1, an in-house optical Monte Carlo simulation code for 2D arrays of scintillation crystals, developed in the MATLAB programming environment. The code was rewritten and revised based on an existing program for single-element detectors, with the additional capability to model 2D arrays of elements with configurable dimensions, material, etc., The code generates and follows each optical photon history through the detector element (and, in case of cross-talk, the surrounding ones) until it reaches a configurable receptor, or is attenuated. The new model was verified by testing against relevant theoretically known behaviors or quantities and the results of a validated single-element model. For both sets of comparisons, the discrepancies in the calculated quantities were all <1%. The results validate the accuracy of the new code, which is a useful tool in scintillation detector optimization. PMID:24600168

  19. Parasitic extraction and magnetic analysis for transformers, inductors and igbt bridge busbar with maxwell 2d and maxwell 3d simulation

    NASA Astrophysics Data System (ADS)

    Zhang, Ning

    This thesis presents the parasitic extraction and magnetic analysis for transformers, inductors, and IGBT bridge busbars with Maxwell 2D and Maxwell 3D simulation. In the first chapter, the magnetic field of a transformer in Maxwell 2D is analyzed. The parasitic capacitance between each winding of the transformer are extracted by Maxwell 2D. According to the actual dimensions, the parasitic capacitances are calculated. The results are verified by comparing with the measurement results from 4395A impedance analyzer. In the second chapter, two CM inductors are simulated in Maxwell 3D. One is the conventional winding inductor, the other one is the proposed one. The magnetic field distributions of different winding directions are analyzed. The analysis is verified by the simulation result. The last chapter introduces a technique to analyze, extract, and measure the parasitic inductance of planar busbars. With this technique, the relationship between self-inductance and mutual-inductance is analyzed. Secondly, a total inductance is calculated based on the developed technique. Thirdly, the current paths and the inductance on a planar busbar are investigated with DC-link capacitors. Furthermore, the analysis of the inductance is addressed. Ansys Q3D simulation and analysis are presented. Finally, the experimental verification is shown by the S-parameter measurement.

  20. 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

  1. High-Performance Kinetic Plasma Simulations with GPUs and load balancing

    NASA Astrophysics Data System (ADS)

    Germaschewski, Kai; Ahmadi, Narges; Abbott, Stephen; Lin, Liwei; Wang, Liang; Bhattacharjee, Amitava; Fox, Will

    2014-10-01

    We will describe the Plasma Simulation Code (PSC), a modern particle-in-cell code with GPU support and dynamic load balancing capabilities. For 2-d problems, we achieve a speed-up of up to 6 × on the Cray XK7 ``Titan'' using its GPUs over the well-known VPIC code, which has been optimized for conventional CPUs with SIMD support. Our load-balancing algorithm employs a space-filling Hilbert-Peano curve to maintain locality and has shown to keep the load balanced within approximately 10% in production runs which otherwise slow down up to 5 × with only static load balancing. PSC is based on the libmrc computational framework, which also supports explicit and implicit time integration of fluid plasma models. Applications include magnetic reconnection in HED plasmas, particle acceleration in space plasmas and the nonlinear evolution of anisotropy-based kinetic instabilities like the mirror mode.

  2. GPU enabled kinetic effects in radio-frequency heating simulation

    NASA Astrophysics Data System (ADS)

    Green, David; RF-SciDAC Collaboration

    2015-11-01

    In previous work we have demonstrated the iterative addition of parallel kinetic effects to finite-difference frequency-domain simulation of radio-frequency (RF) wave propagation in fusion relevant plasmas. Such iterative addition in configuration space bypasses several of the difficulties with traditional spectral methods for kinetic RF simulation when applied to problems that exhibit non-periodic geometries. Furthermore, the direct numerical integration of particle trajectories in real magnetic field geometries removes violations of the stationary phase approximation inherent in the spectral approach. Here we extend this method to include perpendicular kinetics by relying on the massively parallel capability of GPUs to enable resolution of 3 velocity-space dimensions. We present results for a mode converted ion Bernstein wave scenario in 1-space plus 3-velocity dimensions case relevant to fusion plasmas. This research used resources of the OLCF at ORNL, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.

  3. 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.

  4. 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.

  5. Comparative Simulations of 2D and 3D Mixed Convection Flow in a Faulted Basin: an Example from the Yarmouk Gorge, Israel and Jordan

    NASA Astrophysics Data System (ADS)

    Magri, F.; Inbar, N.; Raggad, M.; Möller, S.; Siebert, C.; Möller, P.; Kuehn, M.

    2014-12-01

    Lake Kinneret (Lake Tiberias or Sea of Galilee) is the most important freshwater reservoir in the Northern Jordan Valley. Simulations that couple fluid flow, heat and mass transport are built to understand the mechanisms responsible for the salinization of this important resource. Here the effects of permeability distribution on 2D and 3D convective patterns are compared. 2D simulations indicate that thermal brine in Haon and some springs in the Yamourk Gorge (YG) are the result of mixed convection, i.e. the interaction between the regional flow from the bordering heights and thermally-driven flow (Magri et al., 2014). Calibration of the calculated temperature profiles suggests that the faults in Haon and the YG provides paths for ascending hot waters, whereas the fault in the Golan recirculates water between 1 and 2 km depths. At higher depths, faults induce 2D layered convection in the surrounding units. The 2D assumption for a faulted basin can oversimplify the system, and the conclusions might not be fully correct. The 3D results also point to mixed convection as the main mechanism for the thermal anomalies. However, in 3D the convective structures are more complex allowing for longer flow paths and residence times. In the fault planes, hydrothermal convection develops in a finger regime enhancing inflow and outflow of heat in the system. Hot springs can form locally at the surface along the fault trace. By contrast, the layered cells extending from the faults into the surrounding sediments are preserved and are similar to those simulated in 2D. The results are consistent with the theory from Zhao et al. (2003), which predicts that 2D and 3D patterns have the same probability to develop given the permeability and temperature ranges encountered in geothermal fields. The 3D approach has to be preferred to the 2D in order to capture all patterns of convective flow, particularly in the case of planar high permeability regions such as faults. Magri, F., et al., 2014

  6. VO2 kinetics during submaximal exercise following simulated weightlessness

    NASA Technical Reports Server (NTRS)

    Convertino, V. A.; Sandler, H.

    1982-01-01

    A study is presented of the effects of deconditioning following 7 days of continuous head-down (-6 degrees) bedrest on changes in steady-state VO2, O2, and recovery VO2 during the performance of constant-load exercises. The deconditioning effects of bedrest on the physical working capacity were manifested in the subjects by significant changes in VO2 kinetics following the 7 days of head-down bedrest. While the subjects demonstrated the ability to attain similar steady-state VO2, simulated weightlessness using head-down bedrest resulted in a reduction of total VO2 capacity and an increase in the O2 deficit and VO2 halftime during submaximal constant-load exercise. It is concluded that this change in VO2 kinetics was induced by reexposure of the cardiovascular system to the +1 Gz (upright) environment.

  7. Kinetic simulations of magnetized turbulence in astrophysical plasmas.

    PubMed

    Howes, G G; Dorland, W; Cowley, S C; Hammett, G W; Quataert, E; Schekochihin, A A; Tatsuno, T

    2008-02-15

    This Letter presents the first ab initio, fully electromagnetic, kinetic simulations of magnetized turbulence in a homogeneous, weakly collisional plasma at the scale of the ion Larmor radius (ion gyroscale). Magnetic- and electric-field energy spectra show a break at the ion gyroscale; the spectral slopes are consistent with scaling predictions for critically balanced turbulence of Alfvén waves above the ion gyroscale (spectral index -5/3) and of kinetic Alfvén waves below the ion gyroscale (spectral indices of -7/3 for magnetic and -1/3 for electric fluctuations). This behavior is also qualitatively consistent with in situ measurements of turbulence in the solar wind. Our findings support the hypothesis that the frequencies of turbulent fluctuations in the solar wind remain well below the ion cyclotron frequency both above and below the ion gyroscale. PMID:18352484

  8. Unraveling the dynamics and structure of functionalized self-assembled monolayers on gold using 2D IR spectroscopy and MD simulations.

    PubMed

    Yan, Chang; Yuan, Rongfeng; Pfalzgraff, William C; Nishida, Jun; Wang, Lu; Markland, Thomas E; Fayer, Michael D

    2016-05-01

    Functionalized self-assembled monolayers (SAMs) are the focus of ongoing investigations because they can be chemically tuned to control their structure and dynamics for a wide variety of applications, including electrochemistry, catalysis, and as models of biological interfaces. Here we combine reflection 2D infrared vibrational echo spectroscopy (R-2D IR) and molecular dynamics simulations to determine the relationship between the structures of functionalized alkanethiol SAMs on gold surfaces and their underlying molecular motions on timescales of tens to hundreds of picoseconds. We find that at higher head group density, the monolayers have more disorder in the alkyl chain packing and faster dynamics. The dynamics of alkanethiol SAMs on gold are much slower than the dynamics of alkylsiloxane SAMs on silica. Using the simulations, we assess how the different molecular motions of the alkyl chain monolayers give rise to the dynamics observed in the experiments. PMID:27044113

  9. 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.

  10. 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.

  11. 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.

  12. Kinetic simulation of secondary electron emission effects in Hall thrusters

    SciTech Connect

    Sydorenko, D.; Smolyakov, A.; Kaganovich, I.; Raitses, Y.

    2006-01-15

    The particle-in-cell code has been developed for kinetic simulations of Hall thrusters with a focus on plasma-wall interaction. It is shown that the effect of secondary electron emission on wall losses is different from predictions of previous fluid and kinetic studies. In simulations, the electron velocity distribution function is strongly anisotropic, depleted at high energy, and nonmonotonic. Secondary electrons form two beams propagating between the walls of a thruster channel in opposite radial directions. The beams produce secondary electron emission themselves depending on their energy at the moment of impact with the wall, which is defined by the electric and magnetic fields in the thruster as well as by the electron transit time between the walls. The condition for the space-charge-limited secondary electron emission depends not only on the energy of bulk plasma electrons but also on the energy of beam electrons. The contribution of the beams to the particles and energy wall losses may be much larger than that of the plasma bulk electrons. Recent experimental studies may indirectly support the results of these simulations, in particular, with respect to the electron temperature saturation and the channel width effect on the thruster discharge.

  13. 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.

  14. 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.

  15. Simulation of ultrasound radio-frequency signals in deformed tissue for validation of 2D motion estimation with sub-sample accuracy.

    PubMed

    Goksel, Orcun; Zahiri-Azar, Reza; Salcudean, Septimiu E

    2007-01-01

    Motion estimation in sequences of ultrasound echo signals is essential for a wide range of applications. In time domain cross correlation, which is a common motion estimation technique, the displacements are typically not integral multiples of the sampling period. Therefore, to estimate the motion with sub-sample accuracy, 1D and 2D interpolation methods such as parabolic, cosine, and ellipsoid fitting have been introduced in the literature. In this paper, a simulation framework is presented in order to compare the performance of currently available techniques. First, the tissue deformation is modeled using the finite element method (FEM) and then the corresponding pre-/post-deformation radio-frequency (RF) signals are generated using Field II ultrasound simulation software. Using these simulated RF data of deformation, both axial and lateral tissue motion are estimated with sub-sample accuracy. The estimated displacements are then evaluated by comparing them to the known displacements computed by the FEM. This simulation approach was used to evaluate three different lateral motion estimation techniques employing (i) two separate 1D sub-sampling, (ii) two consecutive 1D sub-sampling, and (iii) 2D joint sub-sampling estimators. The estimation errors during two different tissue compression tests are presented with and without spatial filtering. Results show that RF signal processing methods involving tissue deformation can be evaluated using the proposed simulation technique, which employs accurate models. PMID:18002416

  16. Simulating replica exchange simulations of protein folding with a kinetic network model

    PubMed Central

    Zheng, Weihua; Andrec, Michael; Gallicchio, Emilio; Levy, Ronald M.

    2007-01-01

    Replica exchange (RE) is a generalized ensemble simulation method for accelerating the exploration of free-energy landscapes, which define many challenging problems in computational biophysics, including protein folding and binding. Although temperature RE (T-RE) is a parallel simulation technique whose implementation is relatively straightforward, kinetics and the approach to equilibrium in the T-RE ensemble are very complicated; there is much to learn about how to best employ T-RE to protein folding and binding problems. We have constructed a kinetic network model for RE studies of protein folding and used this reduced model to carry out “simulations of simulations” to analyze how the underlying temperature dependence of the conformational kinetics and the basic parameters of RE (e.g., the number of replicas, the RE rate, and the temperature spacing) all interact to affect the number of folding transitions observed. When protein folding follows anti-Arrhenius kinetics, we observe a speed limit for the number of folding transitions observed at the low temperature of interest, which depends on the maximum of the harmonic mean of the folding and unfolding transition rates at high temperature. The results shown here for the network RE model suggest ways to improve atomic-level RE simulations such as the use of “training” simulations to explore some aspects of the temperature dependence for folding of the atomic-level models before performing RE studies. PMID:17878309

  17. Kinetic simulations of secondary reconnection in the reconnection jet

    NASA Astrophysics Data System (ADS)

    Huang, S. Y.; Zhou, M.; Yuan, Z. G.; Fu, H. S.; He, J. S.; Sahraoui, F.; Aunai, N.; Deng, X. H.; Fu, S.; Pang, Y.; Wang, D. D.

    2015-08-01

    Magnetic reconnection, as one important energy dissipation process in plasmas, has been extensively studied in the past several decades. Magnetic reconnection occurring in the downstream of a primary X line is referred to as secondary reconnection. In this paper, we used kinetic simulations to investigate the secondary reconnection in detail. We found that secondary reconnection is reversed by the compression caused by the outflowing jet originating from the primary reconnection site, which results in the erosion of the magnetic island between the two X lines within ~3 ωci-1. We show the observational signatures expected in electromagnetic fields and plasma measurements in the Earth's magnetotail, associated with this mechanism. These simulation results could be applied to interpret the signatures associated with the evolution of earthward magnetic islands in the Earth's magnetotail.

  18. 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.

  19. 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.

  20. 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

  1. Discrete Kinetic Models from Funneled Energy Landscape Simulations

    PubMed Central

    Burger, Anat; Craig, Patricio O.; Komives, Elizabeth A.; Wolynes, Peter G.

    2012-01-01

    A general method for facilitating the interpretation of computer simulations of protein folding with minimally frustrated energy landscapes is detailed and applied to a designed ankyrin repeat protein (4ANK). In the method, groups of residues are assigned to foldons and these foldons are used to map the conformational space of the protein onto a set of discrete macrobasins. The free energies of the individual macrobasins are then calculated, informing practical kinetic analysis. Two simple assumptions about the universality of the rate for downhill transitions between macrobasins and the natural local connectivity between macrobasins lead to a scheme for predicting overall folding and unfolding rates, generating chevron plots under varying thermodynamic conditions, and inferring dominant kinetic folding pathways. To illustrate the approach, free energies of macrobasins were calculated from biased simulations of a non-additive structure-based model using two structurally motivated foldon definitions at the full and half ankyrin repeat resolutions. The calculated chevrons have features consistent with those measured in stopped flow chemical denaturation experiments. The dominant inferred folding pathway has an “inside-out”, nucleation-propagation like character. PMID:23251375

  2. 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.

  3. Spatiotemporal evolution and nonlinear kinetic simulations of stimulated Brillouin scattering

    NASA Astrophysics Data System (ADS)

    Giacone, Rodolfo E.

    The spatiotemporal evolution of stimulated Brillouin scattering (SBS) in homogeneous plasmas and some aspects of the influence that nonlinear and kinetic effects have on the evolution of SBS were studied. A one-dimensional analytical linear model based on a fluid description of the plasma was developed initially. It was found that the threshold intensity of the absolute instability and the steady-state spatial growth rate of the convective instability are both independent of the scattering angle. However, the saturation time of the convective instability exhibits a strong inverse dependence on the scattering angle. The basic model was improved by extending the one- dimensional analysis to include two spatial dimensions and time. In order to assess the effects that the finite size of the laser beam has on SBS, wide and narrow laser- beam geometries were considered. Detailed comparisons were made between the predictions of reduced one- and two-dimensional models, which can be solved analytically, and the results of two-dimensional numerical simulations. It was found that the linear evolution of SBS was characterized by three parameters: the spatial growth rate in the direction of the Stokes wave, the spatial damping rate of the ion-acoustic wave in the direction of the Stokes wave and the normalized width of the interaction region. SBS can be saturated by the damping or the lateral convection of the ion-acoustic wave, both of which limit the growth of the ion- acoustic wave (directly) and the Stokes wave (indirectly). For most scattering angles the predicted saturation mechanism, and the corresponding saturation time and gain factor agree with the simulation results. The influence that nonlinear and kinetic effects have on SBS was investigated by performing particle-in-cell (PIC) simulations. The results of these PIC simulations were compared against fluid simulations, and good agreement was obtained for weak laser intensities. When the laser intensity is strong

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. Comparison and analysis of 2-D simulation results with two implosion radiation experiments on the Los Alamos Pegasus I and Pegasus II capacitor banks

    SciTech Connect

    Peterson, D.L.; Bowers, R.L.; Lebeda, C.F.; Matuska, W.; Benage, J.; Idzorek, G.; Oona, H.; Stokes, J.; Roderick, N.F.

    1995-09-01

    Two experiments, PegI-41, conducted on the Los Alamos Pegasus I capacitor bank, and PegII-25, on the Pegasus II bank, consisted of the implosions of 13 mg (nominal), 5 cm radius, 2 cm high thin cylindrical aluminum foils resulting in soft x-ray radiation pulses from the plasma thermalization on axis. The implosions were conducted in direct-drive (no intermediate switching) mode with peak currents of about 4 MA and 5 MA respectively, and implosion times of about 2.5 {micro}s and 2.0 {micro}s. A radiation yield of about 250 kJ was measured for PegII-25. The purpose of these experiments was to examine the physics of the implosion and relate this physics to the production of the radiation pulse and to provide detailed experimental data which could be compared with 2-D radiation-magnetohydrodynamic (RMHD) simulations. Included in the experimental diagnostic suites were faraday rotation and dB/dt current measurements, a visible framing camera, an x-ray stripline camera, time-dependent spectroscopy, bolometers and XRD`S. A comparison of the results from these experiments shows agreement with 2-D simulation results in the instability development, current, and radiation pulse data, including the pulsewidth, shape, peak power and total radiation yield as measured by bolometry. Instabilities dominate the behavior of the implosion and largely determine the properties of the resulting radiation pulse. The 2-D simulations can be seen to be an important tool in understanding the implosion physics.

  9. [2D imaging simulations of a small animal PET scanner with DOI measurement: jPET-RD.].

    PubMed

    Yamaya, Taiga; Kitamura, Keishi; Hagiwara, Naoki; Obi, Takashi; Hasegawa, Tomoyuki; Yoshida, Eiji; Tsuda, Tomoaki; Inadama, Naoko; Wada, Yasuhiro; Murayama, Hideo

    2005-01-01

    We present a preliminary study on the design of a high sensitivity small animal DOI-PET scanner: jPET-RD (for Rodents with DOI detectors), which will contribute to molecular imaging. The 4-layer DOI block detector for the jPET-RD that consists of scintillation crystals (1.4 mm x 1.4 mm x 4.5 mm) and a flat panel position-sensitive photomultiplier tube (52 mm x 52 mm) was previously proposed. In this paper, we investigate imaging performance of the jPET-RD through numerical simulations. The scanner has a hexagonal geometry with a small diameter and a large axial aperture. Therefore DOI information is expected to improve resolution uniformity in the whole field of view (FOV). We simulate the scanner for various parameters of the number of DOI channels and the crystal length. Simulated data are reconstructed using the maximum likelihood expectation maximization with accurate system modeling. The trade-off results between background noise and spatial resolution show that only shortening the length of crystal does not improve the trade-off at all, and that 4-layer DOI information improves uniformity of spatial resolution in the whole FOV. Excellent performance of the jPET-RD can be expected based on the numerical simulation results. PMID:15961924

  10. PM2D code simulation of electronic dynamics and electro-magnetic fields generation by ultra-short laser pulses interaction with matter

    SciTech Connect

    Litvinenko, I. A.; Lykov, V. A.

    1997-04-15

    The results of numerical simulation of fast electrons motion and generated electro-magnetic fields at the picosecond pulse laser interaction with flat target are presented. The calculations were performed with PM2D code, where relativistic equation of electron motion joint with Maxwell equations is solved by particle method in cells. The efficiency of fast electrons energy conversion to the transverse electromagnetic wave of picosecond duration can reach the value 10{sup -4} for the intensity of ultrashort laser pulse at the target 10{sup 16}-10{sup 17} W/cm{sup 2}.

  11. 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.

  12. Gyrokinetic particle simulations of kinetic ballooning mode in tokamak pedestal

    NASA Astrophysics Data System (ADS)

    Holod, Ihor

    2014-10-01

    The pedestal height and width in tokamak H-mode operation are widely believed to be constrained by mesoscale peeling-ballooning modes and microscopic kinetic ballooning modes (KBM). However, direct evidences of the KBM turbulence in pedestal are very limited. The role of the drift-Alfvenic microturbulence during the pedestal recovery period is not clear. Here we use gyrokinetic toroidal code (GTC) to study the edge instability of a DIII-D discharge #131997 using realistic geometry and plasma profiles and focusing on the pedestal region with steep pressure gradient. First, electrostatic simulations find a reactive trapped electron mode with an unusual eigenmode structure, which peaks at the poloidal angle θ = +/- π /2. The electron collisions decrease the growth rate by about one-half. Next, the plasma pressure is scanned in GTC electromagnetic simulations to identify the boundary for the KBM onset. At the finite electron beta an electromagnetic instability is found with KBM characteristics. The linear growth rate increases with βe and the mode propagation is in the ion diamagnetic direction. Nonlinear simulations of the KBM turbulence will also be presented. Work supported by DOE Grant DE-SC0010416, and in collaborations with GTC team.

  13. 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

  14. 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.

  15. On the accuracy of simulations of a 2D boundary layer with RANS models implemented in OpenFoam

    NASA Astrophysics Data System (ADS)

    Graves, Benjamin J.; Gomez, Sebastian; Poroseva, Svetlana V.

    2013-11-01

    The OpenFoam software is an attractive Computational Fluid Dynamics solver for evaluating new turbulence models due to the open-source nature, and the suite of existing standard model implementations. Before interpreting results obtained with a new model, a baseline for performance of the OpenFoam solver and existing models is required. In the current study we analyze the RANS models in the OpenFoam incompressible solver for two planar (two-dimensional mean flow) benchmark cases generated by the AIAA Turbulence Model Benchmarking Working Group (TMBWG): a zero-pressure-gradient flat plate and a bump-in-channel. The OpenFoam results are compared against both experimental data and simulation results obtained with the NASA CFD codes CFL3D and FUN3D. Sensitivity of simulation results to the grid resolution and model implementation are analyzed. Testing is conducted using the Spalart-Allmaras one-equation model, Wilcox's two-equation k-omega model, and the Launder-Reece-Rodi Reynolds-stress model. Simulations using both wall functions and wall-resolved (low Reynolds number) formulations are considered. The material is based upon work supported by NASA under award NNX12AJ61A.

  16. Analysis of the Momentum and Pollutant Transport at the Roof Level of 2D Idealized Street Canyons: a Large-Eddy Simulation Solution

    NASA Astrophysics Data System (ADS)

    Cheng, Wai Chi; Liu, Chun-Ho

    2010-05-01

    To investigate the detailed momentum and pollutant transports between urban street canyons and the shear layer, a large-eddy simulation (LES) model was developed to calculate the flow and pollutant dispersion in isothermal conditions. The computational domain consisted of three identical two-dimensional (2D) idealized street canyons of unity aspect ratio. The flow field was assumed to be periodic in the horizontal domain boundaries. The subgrid-scale (SGS) stress was calculated by solving the SGS turbulent kinetic energy (TKE) conservation. An area pollutant source with constant pollutant concentration was prescribed on the ground of all streets. Zero pollutant concentration and an open boundary were applied at the domain inflow and outflow, respectively. The quadrant and budget analyses were employed to examine the momentum and pollutant transports at the roof level of the street canyons. Quadrant analyses of the resolved-scale vertical fluxes of momentum and pollutant along the roof level were performed to compare the contributions of different events/scales to the transport processes. The roof of the street canyon is divided into five segments, namely leeward side, upwind shift, center core, downwind shift and windward side in the streamwise direction. Among the four quadrants considered, the sweeps/ejections, which correspond to the downward/upward motions, dominate the momentum/pollutant transfer. The inward/outward interactions play relatively minor roles. While studying the events in detail, the contribution from the sweeps is mainly large-scale fluctuation compared with that of ejections. Moreover, most of the momentum and pollutant transports take place on the windward side. The strong shear at the roof level initiates instability that in turn promotes the increasing turbulent transport from the leeward side to the windward side. At the same time, the roof-level fluctuations grow linearly in the streamwise direction leading to the

  17. 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

  18. 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

  19. 2-D PSTD Simulation of the time-reversed ultrasound-encoded deep-tissue imaging technique

    PubMed Central

    Tseng, Snow H.; Ting, Wei-Lun; Wang, Shiang-Jiu

    2014-01-01

    We present a robust simulation technique to model the time-reversed ultrasonically encoded (TRUE) technique for deep-tissue imaging. The pseudospectral time-domain (PSTD) algorithm is employed to rigorously model the electromagnetic wave interaction of light propagating through a macroscopic scattering medium. Based upon numerical solutions of Maxwell’s equations, the amplitude and phase are accurately accounted for to analyze factors that affect the TRUE propagation of light through scattering media. More generally, we demonstrate the feasibility of modeling light propagation through a virtual tissue model of macroscopic dimensions with numerical solutions of Maxwell’s equations. PMID:24688821

  20. 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.

  1. 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.

  2. 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.

  3. A zero-equation turbulent electron transport model for cross-field migration and its implementation in a 2-D hybrid plasma Hall thruster simulation

    NASA Astrophysics Data System (ADS)

    Cappelli, Mark; Young, Chris; Cha, Eusnun; Fernandez, Eduardo; Stanford Plasma Physics Laboratory Collaboration; Eckerd College Collaboration

    2015-09-01

    We present a simple, zero-equation turbulence model for electron transport across the magnetic field of a plasma Hall thruster and integrate this model into 2-D hybrid particle-in-cell simulations of a 72 mm diameter laboratory thruster operating at 400 W. The turbulent transport model is based on the assumption that the primary means of electron energy dissipation is the turbulent eddy cascade in the electron fluid to smaller scales. Implementing the model into 2-D hybrid simulations is relatively straightforward and leverages the existing framework for solving the electron fluid equations. We find that the model captures the strong axial variation in the mobility seen in experiments. In particular, it predicts the existence of a strong transport barrier which anchors the region of plasma acceleration. The model also captures the time-averaged experimental discharge current and its fluctuations due to ionization instabilities. We observe quantitative agreement with recent laser induced fluorescence measurements of time-averaged xenon ion and neutral velocities along the channel centerline. This work was supported by the Air Force Office of Scientific Research.

  4. 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.

  5. 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.

  6. Molecular dynamics simulation of soft grains: Malaria-infected red blood cells motion within obstructed 2-D capillary vessel

    NASA Astrophysics Data System (ADS)

    Haris, L.; Khotimah, S. N.; Haryanto, F.; Viridi, S.

    2014-02-01

    Molecular dynamics has been widely used to numerically solve equation of motion of classical many-particle system. It can be used to simulate many systems including biophysics, whose complexity level is determined by the involved elements. Based on this method, a numerical model had been constructed to mimic the behaviour of malaria-infected red blood cells within capillary vessel. The model was governed by three forces namely Coulomb force, normal force, and Stokes force. By utilizing two dimensional four-cells scheme, theoretical observation was carried out to test its capability. Although the parameters were chosen deliberately, all of the quantities were given arbitrary value. Despite this fact, the results were quite satisfactory. Combined with the previous results, it can be said that the proposed model were sufficient enough to mimic the malaria-infected red blood cells motion within obstructed capillary vessel.

  7. 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.

  8. Formation of downstream high-speed jets by a rippled nonstationary quasi-parallel shock: 2-D hybrid simulations

    NASA Astrophysics Data System (ADS)

    Hao, Y.; Lembege, B.; Lu, Q.; Guo, F.

    2016-03-01

    Experimental observations from space missions (including more recently Cluster and Time History of Events and Macroscale Interactions during Substorms data) have clearly revealed the existence of high-speed jets (HSJs) in the downstream region of the quasi-parallel terrestrial bow shock. Presently, two-dimensional hybrid simulations are performed in order to investigate the formation of such HSJs through a rippled quasi-parallel shock front. The simulation results show that (i) such shock fronts are strongly nonstationary along the shock normal, and (ii) ripples are evidenced along the shock front as the upstream ULF waves (excited by interaction between incident 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. As a consequence, new incident solar wind ions interact differently at different locations along the shock surface, and the ion bulk velocity strongly differs locally as ions are transmitted downstream. Preliminary results show that (i) local bursty patterns of turbulent magnetic field may form within the rippled front and play the role of local secondary shock; (ii) some incident ion flows penetrate the front, suffer some deflection (instead of being decelerated) at the locations of these secondary shocks, and are at the origin of well-structured (filamentary) HSJs downstream; and (iii) the spatial scales of HSJs are in a good agreement with experimental observations. Such downstream HSJs are shown to be generated by local curvature effects (front rippling) and the nonstationarity of the shock front itself.

  9. Single Molecule Simulation of Diffusion and Enzyme Kinetics.

    PubMed

    Pérez-Rodríguez, Gael; Gameiro, Denise; Pérez-Pérez, Martín; Lourenço, Anália; Azevedo, Nuno F

    2016-04-28

    This work presents a molecular-scale agent-based model for the simulation of enzymatic reactions at experimentally measured concentrations. The model incorporates stochasticity and spatial dependence, using diffusing and reacting particles with physical dimensions. We developed strategies to adjust and validate the enzymatic rates and diffusion coefficients to the information required by the computational agents, i.e., collision efficiency, interaction logic between agents, the time scale associated with interactions (e.g., kinetics), and agent velocity. Also, we tested the impact of molecular location (a source of biological noise) in the speed at which the reactions take place. Simulations were conducted for experimental data on the 2-hydroxymuconate tautomerase (EC 5.3.2.6, UniProt ID Q01468) and the Steroid Delta-isomerase (EC 5.3.3.1, UniProt ID P07445). Obtained results demonstrate that our approach is in accordance to existing experimental data and long-term biophysical and biochemical assumptions. PMID:27049044

  10. Richardson Extrapolation Based Error Estimation for Stochastic Kinetic Plasma Simulations

    NASA Astrophysics Data System (ADS)

    Cartwright, Keigh

    2014-10-01

    To have a high degree of confidence in simulations one needs code verification, validation, solution verification and uncertainty qualification. This talk will focus on numerical error estimation for stochastic kinetic plasma simulations using the Particle-In-Cell (PIC) method and how it impacts the code verification and validation. A technique Is developed to determine the full converged solution with error bounds from the stochastic output of a Particle-In-Cell code with multiple convergence parameters (e.g. ?t, ?x, and macro particle weight). The core of this method is a multi parameter regression based on a second-order error convergence model with arbitrary convergence rates. Stochastic uncertainties in the data set are propagated through the model usin gstandard bootstrapping on a redundant data sets, while a suite of nine regression models introduces uncertainties in the fitting process. These techniques are demonstrated on Flasov-Poisson Child-Langmuir diode, relaxation of an electro distribution to a Maxwellian due to collisions and undriven sheaths and pre-sheaths. Sandia National Laboratories is a multie-program laboratory managed and operated by Sandia Corporation, a wholly owned subisidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

  11. 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.

  12. Kinetic parameters of uracil dosimeter in simulated extraterrestrial UV radiation

    NASA Astrophysics Data System (ADS)

    Kovács, G.; Gróf, P.; Bérces, A.; Patel, M. R.; Lammer, H.; Rontó, Gy.

    Studies of the solar UV environment on Earth 2.0 Gyr to 3.8 Gyr ago suggest that the terrestrial atmosphere was essentially anoxic, resulting in an ozone column abundance insufficient for protecting the planetary surface in the UV-B (280 nm - 315 nm) and the UV-C (200 nm - 280 nm) ranges. Since, short wavelength solar UV radiation in the UV-B and UV-C range penetrated through the atmosphere to the unprotected early Earth's surface, associated biological consequences may be expected. We discuss experimental data obtained as follows: Radiation sources applied were solar simulator and high power deuterium lamp, the wavelength were adjusted by interference filters (210, 230, 250 nm) and the irradiances were measured by OL754 spectroradiometer. The photo-reverse effect depends highly on the wavelength of the exposed radiation. Shorter wavelength UV radiation of about 200 nm is strongly effective in monomerization, while the longer wavelengths prefer the production of dimerization. In case of polychromatic light, like in space or on a planetary surface which is unprotected by an ozone layer the two processes run parallel. We could demonstrate experimentally, for the case of a uracil thin-layer that the photo-reaction process of the nucleotides can be both dimerization and the reverse process: monomerization. These results are important for the study of solar UV effects on organisms in the early terrestrial environment as well as for the search for life on Mars since we can show that biological harmful effects can also be reduced by shorter wavelength UV radiation, which is of importance in reducing DNA damages provoked by wavelengths longer than about 240 nm. Our earlier results showed that dimerization of the pyrimidin base uracil can be described by a first order kinetics, and this reaction gives the possibility to determine the dose of the UV source applied. This work is a theoretical and experimental approach to the relevant parameters of the first order kinetics.

  13. 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.

  14. Fault steps and the dynamic rupture process: 2-D numerical simulations of a spontaneously propagating shear fracture

    NASA Astrophysics Data System (ADS)

    Harris, Ruth A.; Archuleta, Ralph J.; Day, Steven M.

    1991-05-01

    Fault steps may have controlled the sizes of the 1966 Parkfield, 1968 Borrego Mountain, 1979 Imperial Valley, 1979 Coyote Lake and the 1987 Superstition Hills earthquakes. This project investigates the effect of fault steps of various geometries on the dynamic rupture process. We have used a finite difference code to simulate spontaneous rupture propagation in two dimensions. We employ a slip-weakening fracture criterion as the condition for rupture propagation and examine how rupture on one plane initiates rupture on parallel fault planes. The geometry of the two parallel fault planes allows for stepover widths of 0.5 to 10.0 km and overlaps of -5 to 5 km. Our results demonstrate that the spontaneous rupture on the first fault segment continues to propagate onto the second fault segment for a range of geometries for both compressional and dilational fault steps. A major difference between the compressional and dilational cases is, that a dilational step requires a longer time delay between the rupture front reaching the end of the first fault segment and initiating rupture on the second segment. Therefore our dynamic study implies that a compressional step will be jumped quickly, whereas a dilational step will cause a time delay leading to a lower apparent rupture velocity. We also find that the rupture is capable of jumping a wider dilational step than compressional step.

  15. Fault steps and the dynamic rupture process: 2-D numerical simulations of a spontaneously propagating shear fracture

    SciTech Connect

    Harris, R.A.; Archuleta, R.J. ); Day, S.M. )

    1991-05-01

    Fault steps may have controlled the sizes of the 1966 Parkfield, 1968 Borrego Mountain, 1979 Imperial Valley, 1979 Coyote Lake and the 1987 Superstition Hills earthquakes. This project investigates the effect of fault steps of various geometries on the dynamic rupture process. The authors have used a finite difference code to simulate spontaneous rupture propagation in two dimensions. They employ a slip-weakening fracture criterion as the condition for rupture propagation and examine how rupture on one plane initiates rupture on parallel fault planes. The geometry of the two parallel fault planes allows for stepover widths of 0.5 to 10.0 m and overlaps of {minus}5 to 5 km. Results demonstrate that the spontaneous rupture on the first fault segment continues to propagate onto the second fault segment for a range of geometries for both compressional and dilational fault steps. A major difference between the compressional and dilational cases is that a dilational step requires a longer time delay between the rupture front reaching the end of the first fault segment and initiating rupture on the second segment. Therefore this dynamic study implies that a compressional step will be jumped quickly, whereas a dilational step will cause a time delay leading to a lower apparent rupture velocity. The authors also find that the rupture is capable of jumping a wider dilational step than compressional step.

  16. 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. PMID:24018867

  17. 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.

  18. Simulation Study of the Robust Closed-Loop Control of a 2D High-Lift Configuration

    NASA Astrophysics Data System (ADS)

    Günther, B.; Carnarius, A.; Thiele, F.; Becker, R.; King, R.

    The investigation focuses on the closed-loop separation control of a two dimensional high-lift configuration in a numerical simulation study. The lift is to be controlled by adjusting the non-dimensional intensity of the harmonic excitation near the leading edge of the single slotted flap. Since control laws based on a high-dimensional discretisation or low-dimensional description of the Navier-Stokes equations are not applicable in real-time, this investigation presents a fast and efficient controller synthesis methodology employing robust methods. This offers real-time capability for future experimental implementations. In spite of the nonlinear and infinite-dimensional Navier-Stokes equations, it is surprising to observe that the dynamic behaviour appears very simple. This input-output behaviour in the vicinity of set points can be empirically approximated by stable linear black-box models of second order. Based on these, a simple robust controller is synthesised that autonomously adjusts the excitation such that a desired lift is obtained.

  19. 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.

  20. Fully kinetic particle-in-cell simulations of a deuterium gas puff z pinch.

    PubMed

    Welch, D R; Rose, D V; Clark, R E; Mostrom, C B; Stygar, W A; Leeper, R J

    2009-12-18

    We present the first fully kinetic, collisional, and electromagnetic simulations of the complete time evolution of a deuterium gas puff z pinch. Recent experiments with 15-MA current pinches have suggested that the dominant neutron-production mechanism is thermonuclear. We observe distinct differences between the kinetic and magnetohydrodynamic simulations in the pinch evolution with the kinetic simulations producing both thermonuclear and beam-target neutrons. The kinetic approach demonstrated in this Letter represents a viable alternative for performing future plasma physics calculations. PMID:20366259

  1. Effect of bone cortical thickness on velocity measurements using ultrasonic axial transmission: A 2D simulation study

    NASA Astrophysics Data System (ADS)

    Bossy, Emmanuel; Talmant, Maryline; Laugier, Pascal

    2002-07-01

    In recent years, quantitative ultrasound (QUS) has played an increasing role in the assessment of bone status. The axial transmission technique allows to investigate skeletal sites such as the cortical layer of long bones (radius, tibia), inadequate to through-transmission techniques. Nevertheless, the type of propagation involved along bone specimens has not been clearly elucidated. Axial transmission is investigated here by means of two-dimensional simulations at 1 MHz. We focus our interest on the apparent speed of sound (SOS) of the first arriving signal (FAS). Its dependence on the thickness of the plate is discussed and compared to previous work. Different time criteria are used to derive the apparent SOS of the FAS as a function of source-receiver distance. Frequency-wave number analysis is performed in order to understand the type of propagation involved. For thick plates (thickness>lambdabone, longitudinal wavelength in bone), and for a limited range of source-receiver distances, the FAS corresponds to the lateral wave. Its velocity equals the longitudinal bulk velocity of the bone. For plate thickness less than lambdabone, some plate modes contribute to the FAS, and the apparent SOS decreases with the thickness in a way that depends on both the time criterion and on the source-receiver distance. The FAS corresponds neither to the lateral wave nor to a single plate mode. For very thin plates (thicknessbone)/4, the apparent SOS tends towards the velocity of the lowest order symmetrical vibration mode (S0 Lamb mode). copyright 2002 Acoustical Society of America.

  2. 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.

  3. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2013-02-01

    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.

  5. 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.

  6. 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.

  7. The relationship between substructure in 2D X-ray surface brightness images and weak-lensing mass maps of galaxy clusters: a simulation study

    NASA Astrophysics Data System (ADS)

    Powell, Leila C.; Kay, Scott T.; Babul, Arif

    2009-12-01

    Recent X-ray and weak-lensing observations of galaxy clusters have revealed that the hot gas does not always directly trace the dark matter within these systems. Such configurations are extremely interesting. They offer a new vista on to the complex interplay between gravity and baryonic physics, and may even be used as indicators of the clusters' dynamical state. In this paper, we undertake a study to determine what insight can be reliably gleaned from the comparison of the X-ray and the weak-lensing mass maps of galaxy clusters. We do this by investigating the two-dimensional (2D) substructure within three high-resolution cosmological simulations of galaxy clusters. Our main results focus on non-radiative gas dynamics, but we also consider the effects of radiative cooling at high redshift. For our analysis, we use a novel approach, based on unsharp-masking, to identify substructures in 2D surface mass density and X-ray surface brightness maps. At full resolution (~15h-1 kpc), this technique is capable of identifying almost all self-bound dark matter subhaloes with M > 1012h-1Msolar. We also report a correlation between the mass of a subhalo and the area of its corresponding 2D detection; such a correlation, once calibrated, could provide a useful estimator for substructure mass. Comparing our 2D mass and X-ray substructures, we find a surprising number of cases where the matching fails: around one-third of galaxy-sized substructures have no X-ray counterpart. Some interesting cases are also found at larger masses, in particular the cores of merging clusters where the situation can be complex. Finally, we degrade our mass maps to what is currently achievable with weak-lensing observations (~100h-1kpc at z = 0.2). While the completeness mass limit increases by around an order of magnitude, a mass-area correlation remains. Our paper clearly demonstrates that the next generation of lensing surveys should start to reveal a wealth of information on cluster substructure.

  8. Kinetic Simulations of Thinnest Current Sheets as detected by Cluster.

    NASA Astrophysics Data System (ADS)

    Singh, N.; Deverapllai, C.

    Recently reported observations from Cluster in the magneto-tail show existence of extremely thin current sheets ETCSs They have thickness of just a few electron skin depth L e in contrast to the previously reported thin current sheets TCSs having thickness of ion skin depth L i This suggests that the reconnecting current sheets evolve over scale size ranging from much larger than L i to ones to the limiting smallest width sim L e The phase of the current sheet CS evolution when the magnetic reconnection occurs in such a CS has remained a nagging challenge We report here three-dimensional kinetic simulations of ETCSs using a particle-in-cell code with electron to ion mass ratio M m 1836 Our simulation results show the following important features of an evolving CS i Thinning process of a non-equilibrium CS when started with a CS of scale size several L e ii The thinning occurs via counter propagating magneto-sonic waves iii Setting of convergent electric fields pointing toward the CS center during the course of the thinning iv Direct acceleration of un-magnetized ions by the electric fields toward the CS center setting counter-streaming in ion flow v E times B drift of the electrons which completely support the current in the CS vi Current-sheet-driven electrostatic instabilities CSDEI mostly confined within the CS vii Electron drift and developing shear in the drift provide free energy for the CSDEI viii Electron heating transverse to the anti-parallel magnetic field generating

  9. Atomistic simulations of surfactant adsorption kinetics at interfaces

    NASA Astrophysics Data System (ADS)

    Iskrenova, Eugeniya; Patnaik, Soumya

    2014-03-01

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

  10. Simulation of carbon gasification kinetics using an edge recession model

    SciTech Connect

    Takashi Kyotani; Leon y Leon, C.A.L.; Radovic, L.R. )

    1993-07-01

    An edge recession modeling method is proposed as a new approach to the prediction of carbon gasification kinetics. Using this method, the variations in reactive surface area (RSA) and specific reactivity (R) with conversion were simulated for several polynuclear aromatic molecules adopted as models of carbon crystallites. The effects of crystallite size and shape, edge site reactivity and vacancies on the changes in RSA and R with conversion were investigated. As a result, RSA and R were found to be essentially independent of crystallite shape, but to depend on crystallite size and the presence of vacancies. Good agreement was obtained between model predictions and experimental data for several kinds of model carbon crystallites. In the case of structurally disordered carbons (such as chars), simultaneous gasification of model crystallites of two different sizes gave better predictions than that of single-size crystallites. The edge recession model is proposed as an alternative, or at least complementary, approach to the more conventional (and, arguably, less physically meaningful) pore structure development models.

  11. 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.

  12. 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).

  13. 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.

  14. Characteristics of the O+(2P-2D) 732.0 and 733.0 nm airglow emissions observed with WINDII and simulated with the C-IAM

    NASA Astrophysics Data System (ADS)

    Shepherd, Gordon G.; Cho, Young-Min; Fomichev, Victor I.; Martynenko, Oleg V.

    2014-08-01

    This paper provides new data on the O+(2P-2D) 732 nm and 733 nm daytime airglow emissions that enhance our understanding of the role that local and conjugate photoelectrons play in the excitation of this emission, updating earlier investigations of its production by solar EUV photoionization of neutral atomic oxygen. The Wind Imaging Interferometer on the Upper Atmosphere Research Satellite, launched in 1991, retrieved these emissions using a filter primarily intended for observations of the hydroxyl P1(2) line but with invalid results. The first corrected results are presented here and compared with simulations by the Canadian Ionosphere and Atmosphere Model. Reasonable agreement is obtained in terms of vertical profiles, solar flux, and solar zenith angle variations. Observations made during local twilight demonstrate that conjugate photoelectrons do not contribute to the excitation of this emission. This paves the way for future determinations of atomic oxygen concentrations.

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. 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

  4. Verification of electromagnetic fluid-kinetic hybrid electron model in global gyrokinetic particle simulation

    SciTech Connect

    Holod, I.; Lin, Z.

    2013-03-15

    The fluid-kinetic hybrid electron model is verified in global gyrokinetic particle simulation of linear electromagnetic drift-Alfvenic instabilities in tokamak. In particular, we have recovered the {beta}-stabilization of the ion temperature gradient mode, transition to collisionless trapped electron mode, and the onset of kinetic ballooning mode as {beta}{sub e} (ratio of electron kinetic pressure to magnetic pressure) increases.

  5. 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

  6. 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.

  7. 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

  8. 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.

  9. 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

  10. 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

  11. 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

  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. PMID:26652449

  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. 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.

  15. 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

  16. 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.

  17. Metabolic flux and metabolic network analysis of Penicillium chrysogenum using 2D [13C, 1H] COSY NMR measurements and cumulative bondomer simulation.

    PubMed

    van Winden, Wouter A; van Gulik, Walter M; Schipper, Dick; Verheijen, Peter J T; Krabben, Preben; Vinke, Jacobus L; Heijnen, Joseph J

    2003-07-01

    At present two alternative methods are available for analyzing the fluxes in a metabolic network: (1) combining measurements of net conversion rates with a set of metabolite balances including the cofactor balances, or (2) leaving out the cofactor balances and fitting the resulting free fluxes to measured (13)C-labeling data. In this study these two approaches are applied to the fluxes in the glycolysis and pentose phosphate pathway of Penicillium chrysogenum growing on either ammonia or nitrate as the nitrogen source, which is expected to give different pentose phosphate pathway fluxes. The presented flux analyses are based on extensive sets of 2D [(13)C, (1)H] COSY data. A new concept is applied for simulation of this type of (13)C-labeling data: cumulative bondomer modeling. The outcomes of the (13)C-labeling based flux analysis substantially differ from those of the pure metabolite balancing approach. The fluxes that are determined using (13)C-labeling data are shown to be highly dependent on the chosen metabolic network. Extending the traditional nonoxidative pentose phosphate pathway with additional transketolase and transaldolase reactions, extending the glycolysis with a fructose 6-phosphate aldolase/dihydroxyacetone kinase reaction sequence or adding a phosphoenolpyruvate carboxykinase reaction to the model considerably improves the fit of the measured and the simulated NMR data. The results obtained using the extended version of the nonoxidative pentose phosphate pathway model show that the transketolase and transaldolase reactions need not be assumed reversible to get a good fit of the (13)C-labeling data. Strict statistical testing of the outcomes of (13)C-labeling based flux analysis using realistic measurement errors is demonstrated to be of prime importance for verifying the assumed metabolic model. PMID:12740935

  18. 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.

  19. Recognizing and analyzing variability in amyloid formation kinetics: Simulation and statistical methods.

    PubMed

    Hall, Damien; Zhao, Ran; So, Masatomo; Adachi, Masayuki; Rivas, Germán; Carver, John A; Goto, Yuji

    2016-10-01

    We examine the phenomenon of variability in the kinetics of amyloid formation and detail methods for its simulation, identification and analysis. Simulated data, reflecting intrinsic variability, were produced using rate constants, randomly sampled from a pre-defined distribution, as parameters in an irreversible nucleation-growth kinetic model. Simulated kinetic traces were reduced in complexity through description in terms of three characteristic parameters. Practical methods for assessing convergence of the reduced parameter distributions were introduced and a bootstrap procedure was applied to determine convergence for different levels of intrinsic variation. Statistical methods for assessing the significance of shifts in parameter distributions, relating to either change in parameter mean or distribution shape, were tested. Robust methods for analyzing and interpreting kinetic data possessing significant intrinsic variance will allow greater scrutiny of the effects of anti-amyloid compounds in drug trials. PMID:27430932

  20. 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.

  1. 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.

  2. 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. PMID:26026659

  3. 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

  4. 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.

  5. WN4 longitudinal structure in the O (5S - 3P) and O+ (2P - 2D) ionospheric emissions as simulated by the C-IAM

    NASA Astrophysics Data System (ADS)

    Martynenko, Oleg; Ward, William E.; Shepherd, Gordon; Cho, Young-Min; Namgaladze, Alexander; Fomichev, Victor; McConnell, John; Semeniuk, Kirill; Beagley, Stephen

    A newly developed Canadian Ionosphere and Atmosphere Model (C-IAM) is introduced. It is being developed on the basis of two existing first principle models: the extended Canadian Middle Atmosphere Model (CMAM) and the ionospheric part of the Upper Atmosphere Model (UAM). The model extends from the surface to the inner magnetosphere and hence, is able to describe in a self-consistent way how lower atmosphere dynamical variability propagates into and affects the upper atmosphere and ionosphere. The C-IAM was applied to model the spatial structure of two different ionospheric emissions: the nighttime 135.6 nm O ( (5) S - (3) P) and daytime 732 nm O (+) ( (2) P - (2) D) emissions. The IMAGE satellite observations showed a wave number 4 (WN4) longitudinal structure in the 135.6 nm ionospheric emission emanating from the equatorial ionization anomaly at 350-400 km near 20:00 local time at each longitude. C-IAM simulations are in a good agreement with the observations. Model result analysis reveals that the main mechanism for generating the WN4 structure in the 135.6 nm emission is a modification of the ionospheric dynamo field caused by longitudinal variation of the zonal wind due to waves penetrating from the lower atmosphere. It was also shown, that during geomagnetic storms and substorms the high-latitudinal electric field fully suppresses the dynamo, so that the emission intensity dramatically decreases and the WN4 structure does not appear. The 732 nm emission simulated with the C-IAM also reveals the WN4 structure. Similar to the 135.6 nm emission, this structure is caused by waves penetrating from the lower atmosphere. However, the mechanism of excitation is quite different. The 732 nm emission is produced by the instant local ionization and excitation, and, hence, its variation is caused by the neutral density variability in the F2 region (above 200 km) without any involvement of the electric field effects. Correspondingly, latitudinal distribution of this

  6. 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.

  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. Coarse grained molecular simulations of melting kinetics of DPPC vesicles

    NASA Astrophysics Data System (ADS)

    Bolling-Patel, Lara A.; Kindt, James T.

    2015-03-01

    Phase transitions in unilamellar vesicles are of particular interest as the increase in permeability of lipid bilayers around the main phase transition temperature makes them candidates for drug encapsulation and temperature-responsive delivery. We study the transition between the gel and fluid phases of a unilamellar vesicle of MARTINI coarse grain DPPC lipids with a diameter of 40 nm following temperature jumps from 280 K to temperatures near the transition temperature of 295 K. At 290 K and 295 K vesicles show single exponential melting kinetics in qualitative agreement with the early stages of melting measured in IR temperature-jump experiments. These trajectories exhibit partial melting over 500 ns, accompanied by a decrease in the number of gel domains from 8 domains in the initial faceted structure to 5 and 3 respectively. Melting at 295 K results in a shape change to an asymmetric structure that appears to be transforming into an oblate solid. Complete melting is seen for temperature jumps to 300 K and 310 K, in which cases vesicles undergo shape transitions into prolate dumbbell shapes. The shape changes that accompany the phase transition indicate that the phase transition kinetics are correlated to changes in curvature. NSF CHE-1213904.

  10. 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.

  11. 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)

  12. 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.

  13. 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

  14. 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

  15. Alternation of adriamycin penetration kinetics in MCF-7 cells from 2D to 3D culture based on P-gp expression through the Chk2/p53/NF-κB pathway.

    PubMed

    Lu, Meng; Zhou, Fang; Hao, Kun; Liu, Jiali; Chen, Qianying; Ni, Ping; Zhou, Honghao; Wang, Guangji; Zhang, Jingwei

    2015-01-15

    Monolayer cells are largely different from tumor masses, and might misguide drug screenings. 3D in vitro cell culture models simulate the characteristics of tumor masses in vivo and have recently been used in many studies of anti-cancer drugs. Among various 3D cell culture models, multi-cellular layer (MCL) models allow for the direct quantitative assessment of the penetration of chemotherapeutic agents through solid tissue environments without requiring the use of fluorescently labeled drugs or imaging molecules. Therefore, in our present study, a 3D-no base and embedded MCF-7 MCL model was successfully developed for a 14-day culture. Over time, its thickness and cell layers increased and exhibited highly proliferative properties and drug resistance to adriamycin (ADR) with markedly elevated IC50 values. Meanwhile, G2/M stage cycle arrest was also observed, which likely up-regulated P-gp expression through the Chk2/p53/NF-κB pathway. The elevated P-gp expression altered the ADR penetration kinetics in MCF-7 MCLs in vitro by accelerating the apparent penetration of ADR through the intercellular spaces of the MCLs. Additionally, a decreased ADR retention within tumor cells was observed, but could be significantly reversed by a P-gp inhibitor. The attenuated ADR retention in the deeper cells of tumor masses was confirmed in xenografted mice in vivo. This phenomenon could be elucidated by the mathematical modeling of penetration kinetics parameters. Our study provided a new model that evaluated and improved the quantification of the drug penetration kinetics, revealed the relationship between P-gp and drug penetration through tumor masses, and suggested the potential molecular mechanisms. PMID:25478729

  16. 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.

  17. Magnetic helicity signature produced by cross-field 2D turbulence

    SciTech Connect

    Markovskii, S. A.; Vasquez, Bernard J.

    2013-06-13

    Hybrid numerical simulations of freely decaying 2D turbulence are presented. The background magnetic field is perpendicular to the simulation plane, which eliminates linear kinetic Alfven waves from the system. The normalized magnetic helicity of the initial large-scale fluctuations is zero, while the normalized cross-helicity is not. As the turbulence evolves, it develops nonzero magnetic helicity at smaller scales, in the proton kinetic range. In the quasi-steady state of evolution, the magnetic helicity spectrum has a peak consistent with the solar wind observations.

  18. 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.

  19. 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).

  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. 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.

  2. 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.

  3. 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.

  4. 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

  5. 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. PMID:17986393

  6. Energy conserving continuum algorithms for kinetic & gyrokinetic simulations of plasmas

    NASA Astrophysics Data System (ADS)

    Hakim, A.; Hammett, G. W.; Shi, E.; Stoltzfus-Dueck, T.

    2015-11-01

    We present high-order, energy conserving, continuum algorithms for the solution of gyrokinetic equations for use in edge turbulence simulations. The distribution function is evolved with a discontinuous Galerkin scheme, while the fields are evolved with a continuous finite-element method. These algorithms work for a general, possibly non-canonical, Poisson bracket operator and conserve energy exactly. Benchmark simulations with ETG turbulence in 3X/2V are shown, as well as initial applications of the algorithms to turbulence in a simplified SOL geometry. Sheath boundary conditions with recycling and secondary electron emission are implemented, and a Lenard-Bernstein collision operator is included. Extension of these algorithms to full Vlasov-Maxwell equations are presented. It is shown that with a particular choice of numerical fluxes the total (particle+field) energy is conserved. Algorithms are implemented in a flexible and open-source framework, Gkeyll, which also includes fluid models, allowing potential hybrid simulations of various plasma problems. Supported by the Max-Planck/Princeton Center for Plasma Physics, and DOE Contract DE-AC02-09CH11466.

  7. 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.

  8. 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.

  9. Energy dynamics and current sheet structure in fluid and kinetic simulations of decaying magnetohydrodynamic turbulence

    DOE PAGESBeta

    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

  10. 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.

  11. Mesh2d

    SciTech Connect

    Greg Flach, Frank Smith

    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 assigns 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.

  12. 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

  13. Similarities between 2D and 3D convection for large Prandtl number

    NASA Astrophysics Data System (ADS)

    Pandey, Ambrish; Verma, Mahendra K.; Chatterjee, Anando G.; Dutta, Biplab

    2016-06-01

    Using direct numerical simulations of Rayleigh-B\\'{e}nard convection (RBC), we perform a comparative study of the spectra and fluxes of energy and entropy, and the scaling of large-scale quantities for large and infinite Prandtl numbers in two (2D) and three (3D) dimensions. We observe close similarities between the 2D and 3D RBC, in particular the kinetic energy spectrum $E_u(k) \\sim k^{-13/3}$, and the entropy spectrum exhibits a dual branch with a dominant $k^{-2}$ spectrum. We showed that the dominant Fourier modes in the 2D and 3D flows are very close. Consequently, the 3D RBC is quasi two-dimensional, which is the reason for the similarities between the 2D and 3D RBC for large- and infinite Prandtl numbers.

  14. 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.

  15. 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.

  16. Vertical 2D Heterostructures

    NASA Astrophysics Data System (ADS)

    Lotsch, Bettina V.

    2015-07-01

    Graphene's legacy has become an integral part of today's condensed matter science and has equipped a whole generation of scientists with an armory of concepts and techniques that open up new perspectives for the postgraphene area. In particular, the judicious combination of 2D building blocks into vertical heterostructures has recently been identified as a promising route to rationally engineer complex multilayer systems and artificial solids with intriguing properties. The present review highlights recent developments in the rapidly emerging field of 2D nanoarchitectonics from a materials chemistry perspective, with a focus on the types of heterostructures available, their assembly strategies, and their emerging properties. This overview is intended to bridge the gap between two major—yet largely disjunct—developments in 2D heterostructures, which are firmly rooted in solid-state chemistry or physics. Although the underlying types of heterostructures differ with respect to their dimensions, layer alignment, and interfacial quality, there is common ground, and future synergies between the various assembly strategies are to be expected.

  17. 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.

  18. 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

  19. 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

  20. 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.

  1. Kinetic Simulation of the Dissipation of a Turbulent Cascade

    NASA Astrophysics Data System (ADS)

    Roberts, D. A.; Roytershteyn, V.; Wicks, R. T.

    2015-12-01

    The solar wind fluctuations undergo a turbulent cascade that presumably results, in some unknown fashion, in the deposition of energy into randomized motions, i.e. "heating." The observed evolution of spectra, cross-helicity, and non-adiabatic thermal properties of the plasma provide strong evidence for a nonlinear cascade, but the currently available temporal/spatial resolution of (mostly) single spacecraft measurments leaves many questions open. Large-scale particle-in-cell simulations allow us to explore the fate of cascading energy from "MHD" scales to the scales where wave-particle interactions become important. Simulations to date have shown a number of characteristics similar to that of solar wind plasma, including steeper magnetic spectra parallel to the mean magnetic field than perpendicular to it, a spectral break near the ion inertial length, and bounded anisotropic temperatures. Detailed analysis has revealed "magnetic holes" and nonthermal particle distributions. We are in the process of analyzing a variety of initial conditions as well as looking in more detail at issues such as nonlinear vs linear dynamics, and of how distribution functions vary with conditions in the plasma. This paper will report latest results on these and other issues.

  2. Electrical design and simulation of kinetic piezoelectric harvester for distributed control cells

    NASA Astrophysics Data System (ADS)

    Barcola, Essodong; Rakotondrabe, Micky; Ouisse, Morvan; Bartasyte, Ausrine

    2016-05-01

    This paper deals with the design, the modeling and the simulation of two electrical circuits devoted to kinetic piezoelectric energy harvesters for powering distributed control cells. Two schemes are proposed, analyzed and discussed: the first is a based on classical electrical stages, and the second integrates a novel multiplier/rectifier stage which permits to reduce the voltage loss. Simulation and experimental tests are carried out and demonstrate the advantage of the second scheme relative to the first one.

  3. 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…

  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. 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.

  7. 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).

  8. 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…

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. 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

  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. Simulating Electron Cyclotron Resonance Heating in Kinetic and Dielectric Plasma Models with VORPAL

    NASA Astrophysics Data System (ADS)

    Roark, Christine; Smithe, David; Stoltz, Peter; Tech-X Corporation Team

    2011-10-01

    We present results of electron cyclotron resonance heating (ECRH) in a plasma sustained by microwaves using VORPAL. Specifically, we look at the electron temperature, sheath size, rate of plasma formation and power absorbed for simulations with an argon gas at 10s of mTorr pressure and 2.45 GHz. We look at the effects of including elastic, inelastic and ionizing Monte Carlo collisions on the formation of the kinetic plasma. We also discuss the use of higher-order particle algorithms for smoothing out the particle current and charge which can help reduce unphysical heating in PIC simulations of high pressure, low temperature plasmas and the effect this has on sheath size and electron temperature. We then compare these simulations to a method replacing the kinetic particles with an equivalent plasma dielectric model.

  17. 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.

  18. 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.

  19. 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

  20. 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.

  1. Hybrid simulations of magnetic reconnection with kinetic ions and fluid electron pressure anisotropy

    DOE PAGESBeta

    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

  2. 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

  3. Numerical simulations of gun-launched kinetic energy projectiles subjected to asymmetric projectile base pressure

    SciTech Connect

    Rabern, D.A.

    1991-01-01

    Three-dimensional numerical simulations were performed to determine the effect of an asymmetric base pressure on kinetic energy projectiles during launch. A matrix of simulations was performed in two separate launch environments. One launch environment represented a severe lateral load environment, while the other represented a nonsevere lateral load environment based on the gun tube straightness. The orientation of the asymmetric pressure field, its duration, the projectile's initial position, and the tube straightness were altered to determine the effects of each parameter. The pressure asymmetry translates down the launch tube to exit parameters and is washed out by tube profile. Results from the matrix of simulations are presented.

  4. Numerical simulations of gun-launched kinetic energy projectiles subjected to asymmetric projectile base pressure

    SciTech Connect

    Rabern, D.A.

    1991-12-31

    Three-dimensional numerical simulations were performed to determine the effect of an asymmetric base pressure on kinetic energy projectiles during launch. A matrix of simulations was performed in two separate launch environments. One launch environment represented a severe lateral load environment, while the other represented a nonsevere lateral load environment based on the gun tube straightness. The orientation of the asymmetric pressure field, its duration, the projectile`s initial position, and the tube straightness were altered to determine the effects of each parameter. The pressure asymmetry translates down the launch tube to exit parameters and is washed out by tube profile. Results from the matrix of simulations are presented.

  5. Comparison of BES measurements of ion-scale turbulence with direct gyro-kinetic simulations of MAST L-mode plasmas

    NASA Astrophysics Data System (ADS)

    Field, A. R.; Dunai, D.; Ghim, Y.-c.; Hill, P.; McMillan, B.; Roach, C. M.; Saarelma, S.; Schekochihin, A. A.; Zoletnik, S.; the MAST Team

    2014-02-01

    Observations of ion-scale (kyρi ⩽ 1) density turbulence of relative amplitude ≳0.2% are available on the Mega Amp Spherical Tokamak (MAST) using a 2D (8 radial × 4 poloidal channel) imaging beam emission spectroscopy diagnostic. Spatial and temporal characteristics of this turbulence, i.e., amplitudes, correlation times, radial and perpendicular correlation lengths and apparent phase velocities of the density contours, are determined by means of correlation analysis. For a low-density, L-mode discharge with strong equilibrium flow shear exhibiting an internal transport barrier in the ion channel, the observed turbulence characteristics are compared with synthetic density turbulence data generated from global, non-linear, gyro-kinetic simulations using the particle-in-cell code NEMORB. This validation exercise highlights the need to include increasingly sophisticated physics, e.g., kinetic treatment of trapped electrons, equilibrium flow shear and collisions, to reproduce most of the characteristics of the observed turbulence. Even so, significant discrepancies remain: an underprediction by the simulations of the turbulence amplitude and heat flux at plasma periphery and the finding that the correlation times of the numerically simulated turbulence are typically two orders of magnitude longer than those measured in MAST. Comparison of these correlation times with various linear timescales suggests that, while the measured turbulence is strong and may be ‘critically balanced’, the simulated turbulence is weak.

  6. ARTEMIS observations of lunar wake structure compared with hybrid ­kinetic simulations and an analytic model

    NASA Astrophysics Data System (ADS)

    Gharaee, H.; Rankin, R.; Marchand, R.; Paral, J.

    2014-12-01

    The ARTEMIS mission has made extensive measurements on the density and magnetic field structure of the lunar wake under different solar wind and magnetosphere conditions. Hybrid-kinetic simulations of the lunar wake have been found to be generally in good agreement with observations [Wiehle, S., et al., Planet. Space Sci., 2011], but are not readily available as they require access to large computers and human resources with expertise using this technology. It would be very useful to have an analytic model of the lunar wake, and one such model will be presented. It is based on an approach outlined by Hutchinson [Hutchinson, I., Physics Of Plasmas, 2008], and makes assumptions of cylindrical geometry, a strong and constant magnetic field, and fixed transverse velocity and temperature. Under these approximations the ion fluid equations (with massless electrons assumed) can be solved analytically by the method of characteristics. This paper demonstrates that the analytic model under these assumptions provides excellent agreement with observations and hybrid-kinetic simulations of the lunar wake. The approach outlined by Hutchinson is generalized to include an arbitrary angle between the interplanetary magnetic field and solar wind flow. This results in two angle-dependent characteristics for the fluid flow that can be solved for the density inside the wake region. The Density profiles for different orientations of magnetic field with respect to solar wind flow are in a good qualitative agreement with 2D Hybrid simulation results of the model developed by [Paral and Rankin, Nature Comms, 2012], and with ARTEMIS observations. Refrences, -Wiehle, S., et al. (2011), First Lunar wake passage of Artemis: Discrimination of wake effects and solar wind flactuations by 3D hybrid simulations, Planet. Space Sci., 59, 661-671, doi:10.1016/j.pss.2011.01.012. -Hutchinson, I. (2008),Oblique ion collection in the drift approximation:How magnetized Mach probes really work, Physics Of

  7. 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.

  8. Computer Simulations of Interstitial Loop Growth Kinetics in irradiated bcc Fe

    SciTech Connect

    Li, Yulan; Hu, Shenyang Y.; Henager, Charles H.; Deng, Huiqiu; Gao, Fei; Sun, Xin; Khaleel, Mohammad A.

    2012-08-01

    The growth kinetics of (001) [001] interstitial loops in bcc Fe is studied by phase-field modeling. The effect of defect (vacancy/interstitial) concentration, generation, recombination, sink strength, and elastic interaction on the growth kinetics of interstitial loops is systematically simulated. Results show that the elastic interaction between the defects and interstitial loops speeds up the growth kinetics and affects the morphology of the interstitial loops. Linear growth rate, i.e., the loop average radius is linear to time, under both aging and irradiation are predicted, which is in agreement with experimental observation. The results also show that the interstitial loop growth rate, which is directly related to the sink strength of the interstitial loop for interstitials, increases linearly with the initial interstitial concentration during aging while changing logarithmically with the interstitial generation rate under irradiation.

  9. 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.

  10. Efficient procedures for the numerical simulation of mid-size RNA kinetics

    PubMed Central

    2012-01-01

    Motivation Methods for simulating the kinetic folding of RNAs by numerically solving the chemical master equation have been developed since the late 90's, notably the programs Kinfold and Treekin with Barriers that are available in the Vienna RNA package. Our goal is to formulate extensions to the algorithms used, starting from the Gillespie algorithm, that will allow numerical simulations of mid-size (~ 60–150 nt) RNA kinetics in some practical cases where numerous distributions of folding times are desired. These extensions can contribute to analyses and predictions of RNA folding in biologically significant problems. Results By describing in a particular way the reduction of numerical simulations of RNA folding kinetics into the Gillespie stochastic simulation algorithm for chemical reactions, it is possible to formulate extensions to the basic algorithm that will exploit memoization and parallelism for efficient computations. These can be used to advance forward from the small examples demonstrated to larger examples of biological interest. Software The implementation that is described and used for the Gillespie algorithm is freely available by contacting the authors, noting that the efficient procedures suggested may also be applicable along with Vienna's Kinfold. PMID:22958879

  11. Comparing kinetic and fluid simulations of scrape-off layer physics

    NASA Astrophysics Data System (ADS)

    Churchill, R. M.; Canik, J. M.; Chang, C. S.; Hager, R.; Leonard, A. W.; Maingi, R.; Nazikian, R.; Stotler, D. P.

    2015-11-01

    Simulations using the fully kinetic code XGCa were undertaken to explore the impact of kinetic effects on scrape-off layer (SOL) physics in DIII-D H-mode plasmas. XGCa is a total-f, gyrokinetic code which self-consistently calculates the axisymmetric electrostatic potential and plasma dynamics, and includes modules for neutral Monte Carlo transport. Fluid simulations are usually used to simulate the SOL, due to its high collisionality. However, a number of discrepancies have been observed between experiment and leading SOL fluid codes (e.g. SOLPS), including underestimating outer target temperatures, radial electric field in the SOL, parallel ion SOL flows at the low field side, and impurity radiation. Many of these discrepancies may be linked to the fluid treatment, and could be resolved by including kinetic effects in SOL simulations. Status of benchmarking efforts to compare XGCa with the fluid code SOLPS and traditional two-point models will be presented in the sheath-limited and medium-recycling regimes, including future plans to compare results in the high-recycling and detached regimes. This work supported by U.S. DoE contracts DE- AC02-09CH11466 and DE-FG02-06ER5484.

  12. Kinetic electron and ion instability of the lunar wake simulated at physical mass ratio

    NASA Astrophysics Data System (ADS)

    Haakonsen, Christian Bernt; Hutchinson, Ian H.; Zhou, Chuteng

    2015-03-01

    The solar wind wake behind the moon is studied with 1D electrostatic particle-in-cell (PIC) simulations using a physical ion to electron mass ratio (unlike prior investigations); the simulations also apply more generally to supersonic flow of dense magnetized plasma past non-magnetic objects. A hybrid electrostatic Boltzmann electron treatment is first used to investigate the ion stability in the absence of kinetic electron effects, showing that the ions are two-stream unstable for downstream wake distances (in lunar radii) greater than about three times the solar wind Mach number. Simulations with PIC electrons are then used to show that kinetic electron effects can lead to disruption of the ion 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.

  13. 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.

  14. Oscillatory patterns in three-dimensional kinetic simulations of space plasma

    NASA Astrophysics Data System (ADS)

    Olshevsky, Vyacheslav; Deca, Jan; Divin, Andrey; Lapenta, Giovanni; Markidis, Stefano

    2015-04-01

    We analyse kinetic simulations of the relaxation of a magnetic field configuration with multiple null-points. The power spectral density of the magnetic field is dissipative and exhibits two breaks: at ion-inertial and at electron-gyration scales; the slopes are steeper than observed in solar wind. Although different simulations in the same configuration show similar energetics, the local evolution pattern is rather chaotic. Most of the null-points in the simulations are of the spiral type, they are surrounded by twisted field lines, and powerful currents establish through them forming Z-pinches. Various instabilities are associated with the current channels, especially prominent is the kinking which drives secondary magnetic reconnection that dissipates the magnetic energy. In some regions the current channels produce thin secondary threads that show lower hybrid drift-like oscillatory characteristics. Oscillatory patterns are also detected at the halo boundary above dipolar lunar anomalies in 3-D kinetic simulations. It is found that they are (at least partially) in relation to the position of the B=0 line across the halo formed due to the opposing directions of the dipolar and interplanetary magnetic field in the simulation set-up, as well is to the strength of both fields and the solar wind parameters. We investigate and compare the detailed characteristics of small-scale wave patterns in both 3D simulations of null points and lunar magnetic anomalies.

  15. Simulations of turbulence and dispersion in idealized urban canopies using a new kinetic scheme

    NASA Astrophysics Data System (ADS)

    Wang, Lian-Ping; Huq, Pablo; Guo, Zhaoli

    2015-11-01

    In this talk, we will demonstrate the capabilities of a new kinetic scheme, known as the Discrete Unified Gas Kinetic Scheme (DUGKS), by simulating turbulent flow and scalar dispersion in an idealized urban canopy. DUGKS is a finite-volume formulation of the Boltzmann equation which can incorporate a non-uniform grid. It could be used as an direct numerical simulation tool or as a large-eddy simulation tool for turbulent flow in a complex geometry. We will describe this mesoscopic CFD method, and details in setting up a non-uniform grid, no-slip boundary condition on solid surfaces, and far-field boundary conditions. The model urban canopy contains an array of buildings with a prescribed building-height-to-width aspect ratio. Several aspect ratios will be considered in the simulations. A passive scalar is continuously released from a near-ground point source. Profiles of mean velocity, turbulence statistics, and scalar concentration obtained from the simulations will be compared to data from water-tunnel measurements. Grid refinement will be performed to study the convergence of the simulated results on the grid resolution.

  16. 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.

  17. A hydrodynamics-reaction kinetics coupled model for evaluating bioreactors derived from CFD simulation.

    PubMed

    Wang, Xu; Ding, Jie; Guo, Wan-Qian; Ren, Nan-Qi

    2010-12-01

    Investigating how a bioreactor functions is a necessary precursor for successful reactor design and operation. Traditional methods used to investigate flow-field cannot meet this challenge accurately and economically. Hydrodynamics model can solve this problem, but to understand a bioreactor in sufficient depth, it is often insufficient. In this paper, a coupled hydrodynamics-reaction kinetics model was formulated from computational fluid dynamics (CFD) code to simulate a gas-liquid-solid three-phase biotreatment system for the first time. The hydrodynamics model is used to formulate prediction of the flow field and the reaction kinetics model then portrays the reaction conversion process. The coupled model is verified and used to simulate the behavior of an expanded granular sludge bed (EGSB) reactor for biohydrogen production. The flow patterns were visualized and analyzed. The coupled model also demonstrates a qualitative relationship between hydrodynamics and biohydrogen production. The advantages and limitations of applying this coupled model are discussed. PMID:20727741

  18. Coalescence kinetics in surfactant stabilized emulsions: evolution equations from direct numerical simulations.

    PubMed

    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 (256(3) ~ 10(7) 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 n(d)(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 n(d)) 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. PMID:23231250

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. The effects of spatial location of defect states on the switching characteristics of amorphous and polycrystalline silicon thin film transistors: A numerical simulation using AMPS 2-D

    SciTech Connect

    Smith, J.; Fonash, S.; Kalkan, A.

    1994-06-01

    We demonstrate a two-dimensional device simulator for MOSFET structures that incorporates models for defect distributions and show predicted effects on device switching performance for various spatial distributions of defects in amorphous and polycrystalline silicon.

  4. 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.

  5. Premixed hydrocarbon stagnation flames : experiments and simulations to validate combustion chemical-kinetic models

    NASA Astrophysics Data System (ADS)

    Benezech, Laurent Jean-Michel

    A methodology based on the comparison of flame simulations relying on reacting flow models with experiment is applied to C1-C3 stagnation flames. The work reported targets the assessment and validation of the modeled reactions and reaction rates relevant to (C1-C3)-flame propagation in several detailed combustion kinetic models. A concensus does not, as yet, exist on the modeling of the reasonably well-understood oxidation of C1-C2 flames, and a better knowledge of C3 hydrocarbon combustion chemistry is required before attempting to bridge the gap between the oxidation of C1-C2 hydrocarbons and the more complex chemistry of heavier hydrocarbons in a single kinetic model. Simultaneous measurements of velocity and CH-radical profiles were performed in atmospheric propane(C3H8)- and propylene(C3H6)-air laminar premixed stagnation flames stabilized in a jet-wall configuration. These nearly-flat flames can be modeled by one-dimensional simulations, providing a means to validate kinetic models. Experimental data for these C3 flames and similar experimental data for atmospheric methane(CH4)-, ethane(C2H6)-, and ethylene(C2H4)-air flames are compared to numerical simulations performed with a one-dimensional hydrodynamic model, a multi-component transport formulation including thermal diffusion, and different detailed-chemistry models, in order to assess the adequacy of the models employed. A novel continuation technique between kinetic models was developed and applied successfully to obtain solutions with the less-robust models. The 2005/12 and 2005/10 releases of the San Diego mechanism are found to have the best overall performance in C3H8 and C3H6 flames, and in CH4, C2H6, and C2H4 flames, respectively. Flame position provides a good surrogate for flame speed in stagnation-flow stabilized flames. The logarithmic sensitivities of the simulated flame locations to variations in the kinetic rates are calculated via the "brute-force" method for fifteen representative flames

  6. 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. PMID:27036456

  7. Evaporative cooling of microscopic water droplets in vacuo: Molecular dynamics simulations and kinetic gas theory

    NASA Astrophysics Data System (ADS)

    Schlesinger, Daniel; Sellberg, Jonas A.; Nilsson, Anders; Pettersson, Lars G. M.

    2016-03-01

    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.

  8. Evaporative cooling of microscopic water droplets in vacuo: Molecular dynamics simulations and kinetic gas theory

    DOE PAGESBeta

    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.

  9. 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.

  10. 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.

  11. Verification of particle-in-cell simulations against exact solutions of kinetic equations

    NASA Astrophysics Data System (ADS)

    Turner, Miles

    2015-09-01

    Demonstrating correctness of computer simulations (or verification) has become a matter of increasing concern in recent years. The strongest type of verification is a demonstration that the simulation converges to an exact solution of the mathematical model that is supposed to be solved. Of course, this is possible only if such an exact solution is available. In this paper, we are interested in kinetic simulation using the particle-in-cell method, and consequently a relevant exact solution must be a solution of a kinetic equation. While we know of no such solutions that exercise all the features of a typical particle-in-cell simulation, in this paper we show that the mathematical literature contains several such solutions that involve a large fraction of the functionality of such a code, and which collectively exercise essentially all of the code functionality. These solutions include the plane diode, the neutron criticality problem, and the calculation of ion energy distribution functions in oscillating fields. In each of theses cases, we can show the the particle-in-cell simulation converges to the exact solution in the expected way. These demonstrations are strong evidence of correct implementation. Work supported by Science Foundation Ireland under grant 08/SRC/I1411.

  12. 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.

  13. 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

  14. Simulating tidal and storm surge hydraulics with a simple 2D inertia based model, in the Humber Estuary, U.K

    NASA Astrophysics Data System (ADS)

    Skinner, Christopher J.; Coulthard, Thomas J.; Parsons, Daniel R.; Ramirez, Jorge A.; Mullen, Liam; Manson, Susan

    2015-03-01

    The hydraulic modelling of tidal estuarine environments has been largely limited to complex 3D models that are computationally expensive. This makes them unsuitable for applications which make use of live data to make real/near time forecasts, such as the modelling of storm surge propagation and associated flood inundation risks. To address this requirement for a computationally efficient method a reduced complexity, depth-integrated 2D storage cell model (Lisflood-FP) has been applied to the Humber Estuary, UK. The capability of Lisflood-FP to reproduce the tidal heights of the Humber Estuary has been shown by comparing modelled and observed tidal stage heights over a period of a week. The feasibility of using the Lisflood-FP model to forecast flood inundation risk from a storm surge is demonstrated by reproducing the major storm surge that struck the UK East Coast and Humber Estuary on 5 December 2013. Results show that even for this 2013 extreme event the model is capable of reproducing the hydraulics and tidal levels of the estuary. Using present day flood defences and observed flooding extents, the modelled flood inundation areas produced by the model were compared, showing agreement in most areas and illustrating the model's potential as a now-casting early warning system when driven by publically available data, and in near real-time. The Lisflood-FP model used was incorporated into the CAESAR-Lisflood GUI, with the calibration and verification of the estuarine hydraulics reported herein being a key step in creating an estuary evolution model, capable of operating in the decadal to century timescales that are presently underrepresented in estuarine predictive capability, and ultimately developing a model to predict the evolution of flood risk over the longer term.

  15. 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.

  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. 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.

  18. 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.

  19. 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. PMID:19669536

  20. Mass accommodation of water: bridging the gap between molecular dynamics simulations and kinetic condensation models.

    PubMed

    Julin, Jan; Shiraiwa, Manabu; Miles, Rachael E H; Reid, Jonathan P; Pöschl, Ulrich; Riipinen, Ilona

    2013-01-17

    The condensational growth of submicrometer aerosol particles to climate relevant sizes is sensitive to their ability to accommodate vapor molecules, which is described by the mass accommodation coefficient. However, the underlying processes are not yet fully understood. We have simulated the mass accommodation and evaporation processes of water using molecular dynamics, and the results are compared to the condensation equations derived from the kinetic gas theory to shed light on the compatibility of the two. Molecular dynamics simulations were performed for a planar TIP4P-Ew water surface at four temperatures in the range 268-300 K as well as two droplets, with radii of 1.92 and 4.14 nm at T = 273.15 K. The evaporation flux from molecular dynamics was found to be in good qualitative agreement with that predicted by the simple kinetic condensation equations. Water droplet growth was also modeled with the kinetic multilayer model KM-GAP of Shiraiwa et al. [Atmos. Chem. Phys. 2012, 12, 2777]. It was found that, due to the fast transport across the interface, the growth of a pure water droplet is controlled by gas phase diffusion. These facts indicate that the simple kinetic treatment is sufficient in describing pure water condensation and evaporation. The droplet size was found to have minimal effect on the value of the mass accommodation coefficient. The mass accommodation coefficient was found to be unity (within 0.004) for all studied surfaces, which is in agreement with previous simulation work. Additionally, the simulated evaporation fluxes imply that the evaporation coefficient is also unity. Comparing the evaporation rates of the mass accommodation and evaporation simulations indicated that the high collision flux, corresponding to high supersaturation, present in typical molecular dynamics mass accommodation simulations can under certain conditions lead to an increase in the evaporation rate. Consequently, in such situations the mass accommodation coefficient

  1. Mass Accommodation of Water: Bridging the Gap Between Molecular Dynamics Simulations and Kinetic Condensation Models

    PubMed Central

    2012-01-01

    The condensational growth of submicrometer aerosol particles to climate relevant sizes is sensitive to their ability to accommodate vapor molecules, which is described by the mass accommodation coefficient. However, the underlying processes are not yet fully understood. We have simulated the mass accommodation and evaporation processes of water using molecular dynamics, and the results are compared to the condensation equations derived from the kinetic gas theory to shed light on the compatibility of the two. Molecular dynamics simulations were performed for a planar TIP4P-Ew water surface at four temperatures in the range 268–300 K as well as two droplets, with radii of 1.92 and 4.14 nm at T = 273.15 K. The evaporation flux from molecular dynamics was found to be in good qualitative agreement with that predicted by the simple kinetic condensation equations. Water droplet growth was also modeled with the kinetic multilayer model KM-GAP of Shiraiwa et al. [Atmos. Chem. Phys.2012, 117, 2777]. It was found that, due to the fast transport across the interface, the growth of a pure water droplet is controlled by gas phase diffusion. These facts indicate that the simple kinetic treatment is sufficient in describing pure water condensation and evaporation. The droplet size was found to have minimal effect on the value of the mass accommodation coefficient. The mass accommodation coefficient was found to be unity (within 0.004) for all studied surfaces, which is in agreement with previous simulation work. Additionally, the simulated evaporation fluxes imply that the evaporation coefficient is also unity. Comparing the evaporation rates of the mass accommodation and evaporation simulations indicated that the high collision flux, corresponding to high supersaturation, present in typical molecular dynamics mass accommodation simulations can under certain conditions lead to an increase in the evaporation rate. Consequently, in such situations the mass accommodation

  2. Beam Dynamics Comparisons Between Semi-Lagrangian and PIC Techniques for Simulation of the Propagation of Intense Charged Particle Beams in 2D Channels

    SciTech Connect

    Lemaire, J.-L.; Sonnendruecker, E.

    2005-06-08

    We have investigated the dynamical behaviors of intense charged particle beams propagating through continuous and periodic systems using a fully self consistent method based on the direct solution of the Vlasov equation in presence of conducting wall. The simulation code deals either with an axisymetric system (r, vr, v{theta}) or cartesian system (x, vx, y, vy). Several diagnostics have been implemented enabling to display halo generation caused by sources that are driven by nonlinear forces, mismatching, non-stationary beam distributions and its development Comparisons with corresponding PIC technique simulations can be made. Further works are in progress to study in the same manner the propagation of charged particle beams in quadrupole FODO channels.

  3. A benchmark study of 2D and 3D finite element calculations simulating dynamic pulse buckling tests of cylindrical shells under axial impact

    SciTech Connect

    Hoffman, E.L.; Ammerman, D.J.

    1993-08-01

    A series of tests investigating dynamic pulse buckling of a cylindrical shell under axial impact is compared to several finite element simulations of the event. The purpose of the study is to compare the performance of the various analysis codes and element types with respect to a problem which is applicable to radioactive material transport packages, and ultimately to develop a benchmark problem to qualify finite element analysis codes for the transport package design industry.

  4. Recovering 3D images of polymeric nanofibers in solution through theoretical analysis and Monte-Carlo simulations of their 2D TEM images.

    PubMed

    Miao, Han; Li, Jianfeng; Chen, Daoyong

    2016-05-18

    Nanofibers are well-known nanomaterials that are promising for many important applications. Since sample preparation for the applications usually starts from a nanofiber solution, characterization of the original conformation of nanofibers in the solution is significant because the conformation affects remarkably the behavior of nanofibers in the samples. However, the characterization is very difficult by existing methods: light scattering can only roughly evaluate the conformation in solution; cryo-TEM is laborious, time-consuming, and challenging technically, and thus difficult to study a system statistically. Herein we report a novel and reliable method to recover the 3D original image of nanofibers in solution through theoretical analysis and Monte-Carlo simulations of TEM images of the nanofibers. Firstly, six kinds of monodisperse nanofibers with the same composition and inner structure but different contour lengths were prepared by the method developed in our laboratory. Then, each kind of nanofiber deposited on the substrate of the TEM sample was measured by TEM and meanwhile simulated by the Monte Carlo method. By matching the simulation results with the TEM results, we determined information about the nanofibers including their rigidity and the interaction between the nanofibers and the substrate. Furthermore, for each kind of nanofiber, based on the information, 3D images of the nanofibers in solution can be re-constructed, and then the average gyration radius and hydrodynamic radius can be calculated, which were compared with the corresponding values measured experimentally to demonstrate the reliability of this method. PMID:27101798

  5. Fully kinetic simulations and linear theory of E-region instabilities

    NASA Astrophysics Data System (ADS)

    Oppenheim, Meers; Dimant, Yakov

    2003-10-01

    We present new results of continuing efforts to simulate and understand turbulent E-region plasma driven by strong ambient DC electric field. Such processes, including the Farley-Buneman (FB) and gradient instabilities, have been studied experimentally and theoretically for four decades. Our recent 2- and 3-dimensional simulations have revealed a significant role played by thermal effects, which were disregarded by the majority of E-region investigators. In the last decade, two new thermally driven instabilities have been described along with some supporting observational evidence. Linear theory based on simplified kinetic and fluid models of plasma behavior predicts that ion thermal effects may play an important role at higher altitudes, while electron thermal effects may be of importance at lower E/upper D region. These effects should be especially strong at sufficiently strong DC electric field, well above the threshold of the FB instability. We simulate the FB and thermal instabilities in homogeneous plasma by using a highly parallelized electrostatic particle-in-cell (PIC) code describing both electron and ion dynamics. A fully kinetic PIC algorithm allows us to correctly simulate electron and ion temperature variations and other kinetic effects. Our new results show that the ion and electron thermal driving mechanisms strongly modify the linear and nonlinear behavior of the FB instability. We have identified two different regimes of the dynamical behavior of E-region irregularities. At a moderate driving electric field, a highly turbulent mode-coupling regime develops presumably caused by the FB driving mechanism. In the regime of a stronger electric field, a thermal mechanism of modulated ion frictional heating results in coherent density perturbations. These perturbations have the form of a quasi-plane nonlinear wave with asymmetrically shifted direction of the preferred wavevector. Such peculiar behavior may have serious implications for radar observations.

  6. Kinetics, Statistics, and Energetics of Lipid Membrane Electroporation Studied by Molecular Dynamics Simulations

    PubMed Central

    Böckmann, Rainer A.; de Groot, Bert L.; Kakorin, Sergej; Neumann, Eberhard; Grubmüller, Helmut

    2008-01-01

    Membrane electroporation is the method to directly transfer bioactive substances such as drugs and genes into living cells, as well as preceding electrofusion. Although much information on the microscopic mechanism has been obtained both from experiment and simulation, the existence and nature of possible intermediates is still unclear. To elucidate intermediates of electropore formation by direct comparison with measured prepore formation kinetics, we have carried out 49 atomistic electroporation simulations on a palmitoyl-oleoyl-phosphatidylcholine bilayer for electric field strengths between 0.04 and 0.7 V/nm. A statistical theory is developed to facilitate direct comparison of experimental (macroscopic) prepore formation kinetics with the (single event) preporation times derived from the simulations, which also allows us to extract an effective number of lipids involved in each pore formation event. A linear dependency of the activation energy for prepore formation on the applied field is seen, with quantitative agreement between experiment and simulation. The distribution of preporation times suggests a four-state pore formation model. The model involves a first intermediate characterized by a differential tilt of the polar lipid headgroups on both leaflets, and a second intermediate (prepore), where a polar chain across the bilayer is formed by 3–4 lipid headgroups and several water molecules, thereby providing a microscopic explanation for the polarizable volume derived previously from the measured kinetics. An average pore radius of 0.47 ± 0.15 nm is seen, in favorable agreement with conductance measurements and electrooptical experiments of lipid vesicles. PMID:18469089

  7. Photodegradation of naproxen in water under simulated solar radiation: mechanism, kinetics, and toxicity variation.

    PubMed

    Ma, Dujuan; Liu, Guoguang; Lv, Wenying; Yao, Kun; Zhang, Xiangdan; Xiao, Huahua

    2014-01-01

    The main objective of this study was to investigate the degradation mechanism, the reaction kinetics, and the evolution of toxicity of naproxen in waters under simulated solar radiation. These criteria were investigated by conducting quenching experiments with reactive oxygen species (ROS), oxygen concentration experiments, and toxicity evaluations with Vibrio fischeri bacteria. The results indicated that the degradation of naproxen proceeds via pseudo first-order kinetics in all cases and that photodegradation included degradation by direct photolysis and by self-sensitization via ROS; the contribution rates of self-sensitized photodegradation were 1.4%, 65.8%, and 31.7% via ·OH, (1)O₂ and O₂(•-), respectively. Furthermore, the oxygen concentration experiments indicated that dissolved oxygen inhibited the direct photodegradation of naproxen, and the higher the oxygen content, the more pronounced the inhibitory effect. The toxicity evaluation illustrated that some of the intermediate products formed were more toxic than naproxen. PMID:24638836

  8. 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)

  9. 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.

  10. Modeling of simulated photochemical smog with kinetic mechanisms. Volume 2. Chemk: a computer modeling scheme for chemical kinetics. Final report, July 1978-September 1979

    SciTech Connect

    Whitten, G.Z.; Hogo, H.

    1980-02-01

    Mechanisms that describe the formation of photochemical smog are developed using a computer modeling technique directed toward the simulation of data collected in two smog chambers: an indoor chamber and a dual outdoor chamber. Individual compounds for which specific experiments were simulated and mechanisms developed include the following: formaldehyde, acetaldehyde, ethylene, propylene, butane, and toluene. Volume 2 contains the user's manual and coding for a chemical kinetics computer program, CHEMK.

  11. 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.

  12. Chemical potential, Helmholtz free energy and entropy of argon with kinetic Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Fan, C.; Do, D. D.; Nicholson, D.; Ustinov, E.

    2014-01-01

    We present a method based on kinetic Monte Carlo (kMC) to determine the chemical potential, Helmholtz free energy and entropy of a fluid within the course of a simulation. The procedure requires no recourse to auxiliary methods to determine the chemical potential, such as the implementation of a Widom scheme in Metropolis Monte Carlo simulations, as it is determined within the course of the simulation. The equation for chemical potential is proved, for the first time in the literature, to have a direct connection with inverse Widom potential theory in using real molecules rather than ghost molecules. We illustrate this new procedure by several examples, including fluid argon and adsorption of argon as a non-uniform fluid on a graphite surface and in slit pores.

  13. 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.

  14. Kinetic Monte Carlo simulations of surface reactions on supported nanoparticles: A novel approach and computer code

    NASA Astrophysics Data System (ADS)

    Kunz, Lothar; Kuhn, Frank M.; Deutschmann, Olaf

    2015-07-01

    So far most kinetic Monte Carlo (kMC) simulations of heterogeneously catalyzed gas phase reactions were limited to flat crystal surfaces. The newly developed program MoCKA (Monte Carlo Karlsruhe) combines graph-theoretical and lattice-based principles to be able to efficiently handle multiple lattices with a large number of sites, which account for different facets of the catalytic nanoparticle and the support material, and pursues a general approach, which is not restricted to a specific surface or reaction. The implementation uses the efficient variable step size method and applies a fast update algorithm for its process list. It is shown that the analysis of communication between facets and of (reverse) spillover effects is possible by rewinding the kMC simulation. Hence, this approach offers a wide range of new applications for kMC simulations in heterogeneous catalysis.

  15. Intercomparison of the seasonal cycle in 200 hPa kinetic energy in AMIP GCM simulations

    SciTech Connect

    Boyle, J.S.

    1996-10-01

    The 200 hPa kinetic energy is represented by means of the spherical harmonic components for the Atmospheric Model Intercomparison Project (AMIP) simulations, the National Center for Environmental Prediction/National Center for Atmospheric Research (NCEP/NCAR) reanalysis and the European Centre for Medium Range Weather Forecast Reanalysis (ERA). The data used are the monthly mean wind fields from 1979 to 1988. The kinetic energy is decomposed into the divergent (DKE) and rotational (RKE) components and emphasis is placed on examining the former. The two reanalysis data sets show reasonable agreement that is best for the rotational kinetic energy. The largest difference in the divergent kinetic energy occurs during the northern summer. As might be expected, the two analyses are closet in regions where there are sufficient observations such that the effect of the model used in the assimilation cycle are minimized. The observed RKE show only a slight seasonal cycle with a maximum occuring during the northern winter. The DKE, on the other hand, has a very pronounced seasonal cycle with maxima at the solsticial seasons and minima during the equinoctial seasons. The model results show a very large spread in the magnitudes of the RKE and DKE although the models all evince a seasonal variation in phase with that observed. The median values of the seasonal cycle of RKE and DKE for the models are usually superior to those of any individual model. Results are also presented for simulation following the AMIP protocol but using updated versions of the original AMIP entries. In most cases these new integrations show better agreement with the observations.

  16. Simulation studies on shape and growth kinetics for fractal aggregates in aerosol and colloidal systems

    NASA Astrophysics Data System (ADS)

    Heinson, William Raymond

    The aim of this work is to explore, using computational techniques that simulate the motion and subsequent aggregation of particles in aerosol and colloidal systems, many common but not well studied systems that form fractal clusters. Primarily the focus is on cluster shape and growth kinetics. The structure of clusters made under diffusion limited cluster-cluster aggregation (DLCA) is looked at. More specifically, the shape anisotropy is found to have an inverse relationship on the scaling prefactor k0 and have no effect on the fractal dimension Df . An analytical model that predicts the shape and fractal dimension of diffusion limited cluster-cluster aggregates is tested and successfully predicts cluster shape and dimensionality. Growth kinetics of cluster-cluster aggregation in the free molecular regime where the system starts with ballistic motion and then transitions to diffusive motion as the aggregates grow in size is studied. It is shown that the kinetic exponent will crossover from the ballistic to the diffusional values and the onset of this crossover is predicted by when the nearest neighbor Knudsen number reaches unity. Simulations were carried out for a system in which molten particles coalesce into spheres, then cool till coalescing stops and finally the polydispersed monomers stick at point contacts to form fractal clusters. The kinetic exponent and overall cluster structure for these aggregates was found to be in agreement with DLCA that started with monodispersed monomers. Colloidal aggregation in the presence of shear was studied in detail. Study of a colloidal system characterized a by short-range attractive potential showed that weak shear enhanced the aggregation process. Strong shear led to fragmentation and subsequent nucleation as cluster growth rebounded after an induction time.

  17. 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.

  18. Localized dynamic kinetic-energy-based models for stochastic coherent adaptive large eddy simulation

    NASA Astrophysics Data System (ADS)

    De Stefano, Giuliano; Vasilyev, Oleg V.; Goldstein, Daniel E.

    2008-04-01

    Stochastic coherent adaptive large eddy simulation (SCALES) is an extension of the large eddy simulation approach in which a wavelet filter-based dynamic grid adaptation strategy is employed to solve for the most "energetic" coherent structures in a turbulent field while modeling the effect of the less energetic background flow. In order to take full advantage of the ability of the method in simulating complex flows, the use of localized subgrid-scale models is required. In this paper, new local dynamic one-equation subgrid-scale models based on both eddy-viscosity and non-eddy-viscosity assumptions are proposed for SCALES. The models involve the definition of an additional field variable that represents the kinetic energy associated with the unresolved motions. This way, the energy transfer between resolved and residual flow structures is explicitly taken into account by the modeling procedure without an equilibrium assumption, as in the classical Smagorinsky approach. The wavelet-filtered incompressible Navier-Stokes equations for the velocity field, along with the additional evolution equation for the subgrid-scale kinetic energy variable, are numerically solved by means of the dynamically adaptive wavelet collocation solver. The proposed models are tested for freely decaying homogeneous turbulence at Reλ=72. It is shown that the SCALES results, obtained with less than 0.5% of the total nonadaptive computational nodes, closely match reference data from direct numerical simulation. In contrast to classical large eddy simulation, where the energetic small scales are poorly simulated, the agreement holds not only in terms of global statistical quantities but also in terms of spectral distribution of energy and, more importantly, enstrophy all the way down to the dissipative scales.

  19. Baby universes in 2d quantum gravity

    NASA Astrophysics Data System (ADS)

    Ambjørn, Jan; Jain, Sanjay; Thorleifsson, Gudmar

    1993-06-01

    We investigate the fractal structure of 2d quantum gravity, both for pure gravity and for gravity coupled to multiple gaussian fields and for gravity coupled to Ising spins. The roughness of the surfaces is described in terms of baby universes and using numerical simulations we measure their distribution which is related to the string susceptibility exponent γstring.

  20. 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

  1. Kinetic simulations of kilometer-scale minimagnetosphere formation on the Moon

    NASA Astrophysics Data System (ADS)

    Zimmerman, M. I.; Farrell, W. M.; Poppe, A. R.

    2015-11-01

    Kinetic simulations are used to examine the solar wind's interaction with a 3 km wide region of strong crustal dipole magnetization on the Moon. In contrast with recent hybrid and implicit particle-in-cell simulations of magnetic anomalies that have aimed to resolve electric fields over several tens of kilometers, kinetic simulations reveal a much smaller scale regime in which magnetically driven ion-electron separation can generate a kV potential difference over a height of less than 200 m. The resulting electric field structure varies considerably between dawn and noon (when the solar wind flows, respectively, horizontally across the surface and vertically down from above) and is strong enough to reflect some ions back into space, consistent with spacecraft observations. Ion velocity and energy distributions are extracted near the surface and are used to derive maps of ion flux and impact energy, and the effects on sputtering and defect formation within the regolith are discussed. However, considerable uncertainty remains in how the surface ion flux evolves throughout a lunar day and how the plasma-surface-magnetic field interaction changes with respect to different magnetic topologies.

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

    NASA Astrophysics Data System (ADS)

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

    2014-03-01

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

  3. 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

  4. Particle Size Effect on Wetting Kinetics of a Nanosuspension Drop: MD Simulations

    NASA Astrophysics Data System (ADS)

    Shi, Baiou; Webb, Edmund

    The behavior of nano-fluids, or fluid suspensions containing nanoparticles, has garnered tremendous attention recently for applications in advanced manufacturing. In our previous results from MD simulations, for a wetting system with different advancing contact angles, cases where self-pinning was observed were compared to cases where it was not and relevant forces on particles at the contact line were computed. To advance this work, the roles of particle size and particle loading are examined. Results presented illustrate how particle size affects spreading kinetics and how this connects to dynamic droplet morphology and relevant forces that exist nearby the contact line region. Furthermore, increased particle size in simulations permits a more detailed investigation of particle/substrate interfacial contributions to behavior observed at the advancing contact line. Based on changes in spreading kinetics with particle size, forces between the particle and liquid front are predicted and compared to those computed from simulations. At high loading, particle/particle interactions become relevant and forces computed between particles entrained to an advancing contact line will be presented.

  5. Simulation of fatigue crack closure behavior under variable-amplitude loading by a 2D finite element analysis based on the most appropriate mesh size concept

    SciTech Connect

    Park, S.J.; Song, J.H.

    1999-07-01

    A two-dimensional elastic-plastic finite element analysis is performed for plane stress conditions with 4-node isoparametric elements to investigate the closure behavior under various variable-amplitude loading, i.e., single overloading, Hi-Lo block loading, and narrow- and wide-band random loading. The closure behavior under single overloading and Hi-Lo block loading can be well simulated by applying the concept of the most appropriate mesh size that will provide numerical results consistent with experimental data under constant-amplitude loading. It is found that the crack opening load under random loading may be predicted approximately by replacing the complicated random load history with the appropriate equivalent, simplified variable load history.

  6. 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.

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

    NASA Astrophysics Data System (ADS)

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

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

  8. 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.

  9. 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.

  10. Kinetic Demonstration.

    ERIC Educational Resources Information Center

    Burgardt, Erik D.; Ryan, Hank

    1996-01-01

    Presents a unit on chemical reaction kinetics that consists of a predemonstration activity, the demonstration, and a set of postdemonstration activities that help students transfer the concepts to actual chemical reactions. Simulates various aspects of chemical reaction kinetics. (JRH)

  11. Application of the order-of-magnitude analysis to a fourth-order RANS closure for simulating a 2D boundary layer

    NASA Astrophysics Data System (ADS)

    Poroseva, Svetlana V.

    2013-11-01

    Simulations of turbulent boundary-layer flows are usually conducted using a set of the simplified Reynolds-Averaged Navier-Stokes (RANS) equations obtained by order-of-magnitude analysis (OMA) of the original RANS equations. The resultant equations for the mean-velocity components are closed using the Boussinesq approximation for the Reynolds stresses. In this study OMA is applied to the fourth-order RANS (FORANS) set of equations. The FORANS equations are chosen as they can be closed on the level of the 5th-order correlations without using unknown model coefficients, i.e. no turbulent diffusion modeling is required. New models for the 2nd-, 3rd- and 4th-order velocity-pressure gradient correlations are derived for the current FORANS equations. This set of FORANS equations and models are analyzed for the case of two-dimensional mean flow. The equations include familiar transport terms for the mean-velocity components along with algebraic expressions for velocity correlations of different orders specific to the FORANS approach. Flat plate DNS data (Spalart, 1988) are used to verify these expressions and the areas of the OMA applicability within the boundary layer. The material is based upon work supported by NASA under award NNX12AJ61A.

  12. 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

  13. 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) simulat